# An all‐electron numerical method for solving the local density functional for polyatomic molecules

## J. Chem. Phys. 92, 508 (1990); http://dx.doi.org/10.1063/1.458452 (10 pages)

1. Density Functional Theory Study on Electronic and Magnetic Properties of Mn-Doped (MgO)n (n=2–10) Clusters
Peng Wang et al., Chin. J. Chem. Phys. 26, 35 (2013)CJCPA6000026000001000035000001
2. A DFT Study of the Amadori Rearrangement above a Phosphatidylethanolamine Surface: Comparison to Reactions in Aqueous Environment
Christian Solís-Calero et al., The Journal of Physical Chemistry C 117, 8299 (2013)
3. A DFT study of gas molecules adsorption on the anatase (001) nanotube arrays
Xi Pan et al., Computational Materials Science 67, 174 (2013)
4. A DFT study on the initial stage of thermal degradation of Poly(methyl methacrylate)/carbon nanotube system
Benoit Minisini et al., Journal of Molecular Modeling 19, 623 (2013)
5. A Modified Model to Predict Self-Diffusion Coefficients in Metastable fcc, bcc and hcp Structures
J. J. Han et al., Journal of Phase Equilibria and Diffusion 34, 17 (2013)
6. A comparative study between all-electron scalar relativistic calculation and all-electron calculation on the adsorption of hydrogen molecule onto small gold clusters
XIANG-JUN KUANG et al., Journal of Chemical Sciences 125, 401 (2013)
7. A density functional study on the AunAg (n=1–12) alloy clusters
Xiang-jun Kuang et al., Journal of Alloys and Compounds 570, 46 (2013)
8. A density functional theory analysis for the adsorption of the amine group on graphene and boron nitride nanosheets
Ernesto Chigo Anota et al., Journal of Molecular Modeling 19, 321 (2013)
9. A density functional theory study of the adsorption of bimetallic Fe nPt mclusters on defective graphene: structural, electronic, and magnetic properties
Duo Xu et al., Journal of Nanoparticle Research 15 (2013)
10. A first-principles study of hydrogen interaction and saturation on ScAl3
Madhu Samolia et al., Journal of Alloys and Compounds 552, 457 (2013)
11. A theoretical evaluation of the effect of interlayer spacing and boron doping on lithium storage in graphite
Gaixia Luo et al., Computational Materials Science 68, 212 (2013)
12. Adsorption behavior and electronic properties of Pdn(n≤10) clusters on silicon carbide nanotubes: a first-principles study
Jianguang Wang et al., Journal of Physics: Condensed Matter 25, 085302 (2013)
13. Adsorption of 2-Propanol on Anatase TiO2 (101) and (001) Surfaces: A Density Functional Theory Study
Feng Hui Tian et al., Surface Science (2013)
14. Adsorption of chitosan on BN nanotubes: A DFT investigation
A. Rodríguez Juárez et al., Applied Surface Science 268, 259 (2013)
15. Aerobic homocoupling of phenylboronic acid on Mg–Al mixed-oxides-supported Au nanoparticles
Liang Wang et al., Journal of Catalysis 298, 186 (2013)
16. Alkaline Stable C2-Substituted Imidazolium-Based Anion-Exchange Membranes
Bencai Lin et al., Chemistry of Materials 25, 1858 (2013)
17. Amorphous Bismuth: Structure-Property Relations and the Size of the Supercell
Zaahel Mata-Pinzón et al., MRS Proceedings 1520 (2013)
18. An XAFS study on the specific microstructure of active species in iron titanate catalyst for NH3-SCR of NOx
Fudong Liu et al., Catalysis Today 201, 131 (2013)
19. An all cis-polyaniline nanotube film: Facile synthesis and applications
Zhongde Wang et al., Electrochimica Acta 99, 38 (2013)
20. An efficient strategy for improving carrier transport performance–Introducing fluorine into aryl substituted tetracene
Bing Zhang et al., Organic Electronics 14, 1359 (2013)
21. Anionic or Cationic S-Doping in Bulk Anatase TiO2: Insights on Optical Absorption from First Principles Calculations
Moussab Harb et al., The Journal of Physical Chemistry C, 130408220709000 (2013)
22. Anisotropic fluorescence materials: Effect of the synthesis conditions over the incorporation, alignment and aggregation of Pyronine Y within MgAPO-5
Raquel García et al., Microporous and Mesoporous Materials 172, 190 (2013)
23. Appropriate description of intermolecular interactions in the methane hydrates: An assessment of DFT methods
Yuan Liu et al., Journal of Computational Chemistry 34, 121 (2013)
24. Benzotriazole-based donor–acceptor type semiconducting polymers with different alkyl side chains for photovoltaic devices
Ji-Hoon Kim et al., Solar Energy Materials and Solar Cells 108, 113 (2013)
25. Bonding properties and isomeric conversion pathways of singlet BeSi4 clusters
Yu-Ming Hung et al., Computational and Theoretical Chemistry 1008, 39 (2013)
26. CO Oxidation on the Ag-Doped Au Nanoparticles
Wenqiang Ma et al., Catalysis Letters 143, 84 (2013)
27. CO oxidation on Cu-doped Ag clusters
Wenqiang Ma et al., Theoretical Chemistry Accounts 132 (2013)
28. CO2 adsorption and activation over medium sized Cun (n=7, 13 and 19) clusters: A density functional study
Seema Gautam et al., Computational and Theoretical Chemistry 1009, 8 (2013)
29. Can Si-doped graphene activate or dissociate O2 molecule?
Ying Chen et al., Journal of Molecular Graphics and Modelling 39, 126 (2013)
30. Can surface energy be a parameter to define morphological change of rock-salt crystals with additives? A first principles study
Md Abdul Shafeeuulla Khan et al., CrystEngComm 15, 2631 (2013)
31. Catalyst-free achieving of controllable carbon doping of boron nitride nanosheets by CO molecules: a theoretical prediction
Jing-xiang Zhao et al., RSC Advances 3, 4917 (2013)
32. Characterization of Fe-Exchanged BEA Zeolite Under NH3 Selective Catalytic Reduction Conditions
Jeongnam Kim et al., The Journal of Physical Chemistry C 117, 986 (2013)
33. Charge distribution and oxygen diffusion in hyperstoichiometric uranium dioxide UO2+x (x⩽0.25)
F.N. Skomurski et al., Journal of Nuclear Materials 434, 422 (2013)
34. Charge transfer at organic–inorganic interface of surface-activated PbS by DFT method
Nguyen Thuy Trang et al., Surface Science 608, 67 (2013)
35. Comparative studies on magnetic properties of Mn/Fe codoped ZnS nanowires
Hongxia Chen et al., Journal of Magnetism and Magnetic Materials 330, 66 (2013)
36. Comparative study of (Z)-4-oxo-4-ureido-but-2-enoic acid and p-toluenesulfonic acid 3-nitrophenyl ester by crystal engineering and DFT calculation
Y.F. Zhang et al., Journal of Crystal Growth 374, 79 (2013)
37. Comparative study of interactions between thiophene\pyridine\benzene\heptane and 1-butyl-3-methylimidazolium trifluoromethanesulfonate by density functional theory
Renqing Lü et al., Journal of Molecular Liquids 180, 207 (2013)
38. Comparative theoretical study of the geometric and electronic structures of potassium and silver salts of nitroform
Huisheng Huang et al., Computational and Theoretical Chemistry 1004, 1 (2013)
39. Competition between Eley-Rideal and Langmuir-Hinshelwood pathways of CO oxidation on Cun and CunO (n = 6, 7) clusters
Yanbiao Wang et al., The Journal of Physical Chemistry C, 130405103801002 (2013)
40. Computational and Experimental Characterization of a Cagelike Fe15 Polycation
Yu Hou et al., European Journal of Inorganic Chemistry 2013, 1780 (2013)
41. Computational prediction of hydrogen sulfide and methane separation at room temperature by anatase titanium dioxide
Chenghua Sun, Chemical Physics Letters 557, 106 (2013)
42. Conformational Disorder Enhances Solubility and Photovoltaic Performance of a Thiophene-Quinoxaline Copolymer
Ergang Wang et al., Advanced Energy Materials, n/a (2013)
43. Construction and application of multi-element EAM potential (Ni–Al–Re) inγ/γ′Ni-based single crystal superalloys
J P Du et al., Modelling and Simulation in Materials Science and Engineering 21, 015007 (2013)
44. Current Computational Approaches to Support Pharmaceutical Solid Form Selection
Yuriy A. Abramov, Organic Process Research&Development 17, 472 (2013)
45. DFT Studies on Doping Effect of Al12X: Adsorption and Dissociation of H2O on Al12X Clusters
Jian-Ying Zhao et al., The Journal of Physical Chemistry A 117, 2213 (2013)
46. DFT study on the regeneration mechanism of ZnO surface during the desulfurization of H2S
Lixia Ling et al., Fuel Processing Technology 109, 49 (2013)
47. Density Functional Kinetic Monte Carlo Simulation of Water–Gas Shift Reaction on Cu/ZnO
Liu Yang et al., The Journal of Physical Chemistry C 117, 3414 (2013)
48. Density Functional Theory Study of IB Metals Binding to Perfect and N-Doped Graphene
Wei YIN et al., CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) 33, 1578 (2013)
49. Density Functional Theory Study of the Interaction of Arginine-Glycine-Aspartic Acid with Graphene, Defective Graphene, and Graphene Oxide
Ya-nan Guo et al., The Journal of Physical Chemistry C 117, 5708 (2013)
50. Density functional and molecular docking studies towards investigating the role of single-wall carbon nanotubes as nanocarrier for loading and delivery of pyrazinamide antitubercular drug onto pncA protein
Nabanita Saikia et al., Journal of Computer-Aided Molecular Design 27, 257 (2013)
51. Density functional theory calculations of adsorption of hydrogen fluoride on titanium embedded graphene
E.H. Song et al., Thin Solid Films (2013)
52. Density functional theory investigation of site predilection of Fe substitution in barium titanate
Piyarat Nimmanpipug et al., Ceramics International 39, S293 (2013)
53. Density functional theory simulations of the structure, stability and dynamics of iron sulphide clusters in water
Saima Haider et al., Physical Chemistry Chemical Physics 15, 4310 (2013)
54. Density functional theory study of FePdn (n=2–14) clusters and interactions with small molecules
Li Ma et al., Computational Materials Science 68, 166 (2013)
55. Density-functional study of structural, electronic, and magnetic properties of N-doped ZnnOn (n=2–13) clusters
Yongliang Yong et al., Computational and Theoretical Chemistry 1012, 14 (2013)
56. Design and synthesis of novel chemosensor based on rhodamine 6G monitoring heavy metal ions
Hyungjoo Kim et al., Supramolecular Chemistry 25, 87 (2013)
57. Destabilisation of hydrogen bonding and the phase stability of aniline at high pressure
Nicholas P. Funnell et al., CrystEngComm 15, 1047 (2013)
58. Determination of the vapor–liquid equilibrium of ionic liquid 1-Butyl-3-Methylimidazolium Hexafluorophosphate using molecular simulations
Sandra G. Hernandez et al., Journal of Molecular Liquids (2013)
59. Direct STM Elucidation of the Effects of Atomic-Level Structure on Pt(111) Electrodes for Dissolved CO Oxidation
Junji Inukai et al., Journal of the American Chemical Society 135, 1476 (2013)
60. Divacancy-assisted transition metal adsorption on the BN graphene and its interaction with hydrogen molecules: a theoretical study
Ying Chen et al., Applied Surface Science (2013)
61. Early stage oxidation of Ni–Cr binary alloy (111), (110) and (100) surfaces: A combined density functional and quantum chemical molecular dynamics study
Nishith Kumar Das et al., Corrosion Science (2013)
62. Effect of stoichiometry on the surface energies of {100} and {111} and the crystal shape of TiCx and TiNx
Dongshuai Zhou et al., CrystEngComm 15, 643 (2013)
63. Effects of Charging and Electric Field on Graphene Oxide
Mehmet Topsakal et al., The Journal of Physical Chemistry C 117, 5943 (2013)
64. Effects of electrode orientation on the transport properties of pyridine-terminated dithienylethene light molecule switch under bias
Wen-Kai Zhao et al., Solid State Communications 153, 1 (2013)
65. Efficient Polymer Solar Cells with a High Open Circuit Voltage of 1 Volt
Jianyu Yuan et al., Advanced Functional Materials 23, 885 (2013)
66. Electric field effects on the adsorption of formaldehyde molecule on the ZnO nanotube surface: A theoretical investigation
Davood Farmanzadeh et al., Computational and Theoretical Chemistry 1016, 1 (2013)
67. Electric field modulated dispersion and aggregation of Ti atoms on graphene for hydrogen storage
Yanhua Guo et al., Computational Materials Science 68, 61 (2013)
68. Electron Spin Manipulation via Encaged Cluster: Differing Anion Radicals of Y2@C82-Cs, Y2C2@C82-Cs, and Sc2C2@C82-Cs
Yihan Ma et al., The Journal of Physical Chemistry Letters 4, 464 (2013)
69. Electronic properties of a patchwork of armchair graphene nanoribbon and triangular boron nitride nanoflake
P. Xu et al., Molecular Simulation 39, 487 (2013)
70. Electronic properties of functionalized (5,5) beryllium oxide nanotubes
Ernesto Chigo Anota et al., Journal of Molecular Graphics and Modelling 42, 115 (2013)
71. Electronic structure of predicted endohedral fullerenes An@C40 (An=Th–Md)
Mikhail V. Ryzhkov et al., Computational and Theoretical Chemistry 1013, 70 (2013)
72. Enhancement of the solubility, thermal stability, and electronic properties of carbon nanotubes functionalized with MEH-PPV: a combined experimental and computational study
Pongthep Prajongtat et al., Monatshefte für Chemie - Chemical Monthly (2013)
73. Ethanol decomposition on a Pd(110) surface: a density functional theory investigation
Wenyue Guo et al., Dalton Transactions 42, 2309 (2013)
74. Evaluating the electric property of different crystal faces and enhancing the Raman scattering of Cu2O microcrystal by depositing Ag on the surface
Hong Gao et al., Current Applied Physics 13, 935 (2013)
75. Experimental and theoretical investigation into the elimination of organic pollutants from solution by layered double hydroxides
Xin Liu et al., Applied Catalysis B: Environmental 140141, 241 (2013)
76. Extremely different structures and vibrational spectra of tetramethylpyrazine nitrate dihydrate in solid and solutions
Lucjan Sobczyk et al., Journal of Molecular Structure 1037, 264 (2013)
77. First-Principles Study of Hydrogen Binding Property in Alkaline-Earth (Be, Mg, Ca) Metal-Doped Closo-Boranes
Juan Ren et al., Chinese Physics Letters 30, 038801 (2013)
78. First-principle modeling of gold adsorption on BeO (0001)
S. Barzilai et al., Surface Science 609, 39 (2013)
79. Formation mechanism of homo-epitaxial morphology on ZnO (000±1) polar surfaces
Rui Zhu et al., CrystEngComm 15, 4249 (2013)
80. Functionalized Graphitic Carbon Nitride for Efficient Energy Storage
Menghao Wu et al., The Journal of Physical Chemistry C 117, 6055 (2013)
81. Fundamental Studies About the Interaction of Water with Perfect, Oxygen-vacancy and Pre-covered oxygen Cu2O(111) Surfaces: Thermochemistry, Barrier, Product
Riguang Zhang et al., Applied Surface Science (2013)
82. Gas storage of simple molecules in boron oxide nanocapsules
Mehdi Zamani et al., International Journal of Quantum Chemistry, n/a (2013)
83. Gas-Phase Noncovalent Functionalization of Carbon Nanotubes with a Ni(II) Tetraaza[14]annulene Complex
Vladimir A. Basiuk et al., Applied Surface Science (2013)
84. Geometric Transition and Electronic Properties of Titanium-Doped Aluminum Clusters: AlnTi (n = 2–24)
Yawen Hua et al., The Journal of Physical Chemistry A 117, 2590 (2013)
85. Giant magnetic moments of B and C doped cuboctahedral Mn13 clusters
Menghao Wu et al., Nanoscale 5, 2114 (2013)
86. Giant magnetic moments of Pd-doped manganese clusters
Jian-Gang Yao et al., Molecular Physics, 1 (2013)
87. Grand canonical Monte Carlo simulation of isotherm for hydrogen adsorption on nanoporous LiBH4
Juan Ren et al., Computational Materials Science 71, 109 (2013)
88. Ground state structures, electronic and optical properties of medium-sized Nan + (n = 9, 15, 21, 26, 31, 36, 41, 50 and 59) clusters from ab initio genetic algorithm
Xiaoming Huang et al., The European Physical Journal D 67 (2013)
89. Growth behavior and electronic properties of NiAln (n=1–14) clusters
Houqian Sun et al., Journal of Molecular Structure 1031, 22 (2013)
90. H2 dissociation over Ag/Al2O3: the first step in hydrogen assisted selective catalytic reduction of NOx
Simon Klacar et al., Catalysis Science&Technology 3, 183 (2013)
91. High-capacity hydrogen storage of Na-decorated graphene with boron substitution: First-principles calculations
F.D. Wang et al., Chemical Physics Letters 555, 212 (2013)
92. Influence of the hydroxylation ofγ-Al2O3 surfaces on the stability and growth of Cu for Cu/γ-Al2O3 catalyst: A DFT study
Jingrui Li et al., Applied Surface Science (2013)
93. Insights into the reaction mechanism of methanol-to-olefins conversion in HSAPO-34 from first principles: Are olefins themselves the dominating hydrocarbon pool species?
Chuan-Ming Wang et al., Journal of Catalysis 301, 8 (2013)
94. Interplay between Structure and Relaxations in Perfluorosulfonic Acid Proton Conducting Membranes
Guinevere A. Giffin et al., Journal of the American Chemical Society 135, 822 (2013)
95. Island versus Archipelago Architecture for Asphaltenes: Polycyclic Aromatic Hydrocarbon Dimer Theoretical Studies
Fernando Alvarez-Ramírez et al., Energy&Fuels 27, 1791 (2013)
96. Location and acidity of Brønsted acid sites in isomorphously substituted LTL zeolite: A periodic density functional study
Jittima Meeprasert et al., Microporous and Mesoporous Materials 175, 99 (2013)
97. Low-density nanoporous phases of group-III nitrides built from sodalite cage clusters
Zhifeng Liu et al., Physical Chemistry Chemical Physics 15, 8186 (2013)
98. Manganese(II), Iron(II), and Mixed-Metal Metal–Organic Frameworks Based on Chains with Mixed Carboxylate and Azide Bridges: Magnetic Coupling and Slow Relaxation
Yan-Qin Wang et al., Inorganic Chemistry 52, 4259 (2013)
99. Manipulation of Microbial Extracellular Electron Transfer by Changing Molecular Structure of Phenazine-Type Redox Mediators
Jie-Jie Chen et al., Environmental Science&Technology 47, 1033 (2013)
100. Mechanistic Insight into Catalytic Oxidation of Ammonia on Clean, O- and OH-Assisted Ir(1 1 1) Surfaces
Xiaoqing Lu et al., ChemCatChem, n/a (2013)
101. Molecular Dynamics Simulation of Ni Nanoparticles Sintering Process in Ni/YSZ Multi-Nanoparticle System
Jingxiang Xu et al., The Journal of Physical Chemistry C 117, 9663 (2013)
102. Molecular dynamics simulation of the effect of sub-surface helium bubbles on hydrogen retention in tungsten
N. Juslin et al., Journal of Nuclear Materials (2013)
103. Multi-scale modeling and synthesis of polyester ionomers
Dragan Nikolić et al., Physical Chemistry Chemical Physics 15, 6128 (2013)
104. Near-Infrared Responsive Conjugated Polymers to 1.5μm and Beyond: Synthesis and Electrochromic Switching Application
Tao Tang et al., Macromolecular Rapid Communications 34, 431 (2013)
105. New low band-gap semiconducting polymers consisting of 5-(9H -carbazol-9-yl)benzo[a]phenazine as a new acceptor unit for organic photovoltaic cells
Ji-Hoon Kim et al., Journal of Polymer Science Part A: Polymer Chemistry 51, 2354 (2013)
106. New nanomaterials based on In12As12 cages: an ab initio bottom-up study
Zhifeng Liu et al., RSC Advances 3, 1450 (2013)
107. Np-incorporation into uranyl phases: A quantum–mechanical evaluation
Lindsay C. Shuller et al., Journal of Nuclear Materials 434, 440 (2013)
108. On the change of preferential growth orientation in chemical vapor deposition of titanium carbide by aromatic hydrocarbon precursors
Henrik Pedersen et al., Journal of Vacuum Science&Technology A: Vacuum, Surfaces, and Films 31, 021507 (2013)
109. On the influence of point defects on the structural and electronic properties of graphene-like sheets: a molecular simulation study
Ernesto Chigo Anota et al., Journal of Molecular Modeling 19, 839 (2013)
110. Performance of numerical atom-centered basis sets in the ground-state correlated calculations of noncovalent interactions: Water and methane dimer cases
Maxim Zakharov, International Journal of Quantum Chemistry, n/a (2013)
111. Phenothiazine Derivative-Accelerated Microbial Extracellular Electron Transfer in Bioelectrochemical System
Xian-Wei Liu et al., Scientific Reports 3 (2013)
112. Phosphorus-doped graphene and (8, 0) carbon nanotube: Structural, electronic, magnetic properties, and chemical reactivity
Hong-mei Wang et al., Applied Surface Science (2013)
113. Photocatalytic degradation of organic pollutants on surface anionized TiO2: Common effect of anions for high hole-availability by water
Hua Sheng et al., Applied Catalysis B: Environmental 138139, 212 (2013)
114. Predicting the impact of functionalized ligands on CO2 adsorption in MOFs: A combined DFT and Grand Canonical Monte Carlo study
Antonio Torrisi et al., Microporous and Mesoporous Materials 168, 225 (2013)
115. Probing actinide electronic structure through pu cluster calculations
Mickhail V. Ryzhkov et al., International Journal of Quantum Chemistry, n/a (2013)
116. Properties and characteristics of squarylium-based chemosensors for Hg2+
Eun-Mi Lee et al., Supramolecular Chemistry 25, 61 (2013)
117. Pseudohalide-Controlled Assemblies of Copper-Schiff Base Complexes with an Encapsulated Sodium Ion: Synthesis, Crystal Structure, and Computational Studies
Monami Maiti et al., European Journal of Inorganic Chemistry 2013, 527 (2013)
118. Quantum-Dot-Sensitized Solar Cells: Understanding Linker Molecules through Theory and Experiment
Johannes T. Margraf et al., Langmuir 29, 2434 (2013)
119. Real-Time Microscopy of Reorientation Driven Nucleation and Growth in Pentacene Thin Films on Silicon Dioxide
Abdullah Al-Mahboob et al., Advanced Functional Materials, n/a (2013)
120. Recoil Effects in Valence Band Photoemission of Organic Solids
Ming-Hui Shang et al., Analytical Chemistry 85, 3739 (2013)
121. Regular assembly of 9-fluorenone-2,7-dicarboxylate within layered double hydroxide and its solid-state photoluminescence: a combined experiment and computational study
Dongpeng Yan et al., RSC Advances 3, 4303 (2013)
122. Removal of zirconium from hydrous titanium dioxide
Xue-qin Ma et al., International Journal of Minerals, Metallurgy, and Materials 20, 1 (2013)
123. Selecting the suitable dopants: electronic structures of transition metal and rare earth doped thermoelectric sodium cobaltate
M. H. N. Assadi et al., RSC Advances 3, 1442 (2013)
124. Self-Assembly of Morphology-Tunable Architectures from Tetraarylmethane Derivatives for Targeted Drug Delivery
Xinhua Huang et al., Langmuir 29, 3223 (2013)
125. Sensitive electron capture decay rate of 7Be encapsulated in carbon nanotubes: A density functional study
Shota Ono et al., Chemical Physics Letters 561562, 137 (2013)
126. Silicon–doping in carbon nanotubes: formation energies, electronic structures, and chemical reactivity
Ruixin Bian et al., Journal of Molecular Modeling (2013)
127. Silver–Sodium Ion Exchange Dynamics in LTA Zeolite Membranes
Ramin Ekhteiari Salmas et al., The Journal of Physical Chemistry C 117, 1663 (2013)
128. Spin–orbit effect and magnetic anisotropy in Pt clusters
H.K. Yuan et al., Journal of Magnetism and Magnetic Materials 331, 7 (2013)
129. Stress-induced activation of decomposition of organic explosives: a simple way to understand
Chaoyang Zhang, Journal of Molecular Modeling 19, 477 (2013)
130. Strong strain hardening ability in an as-cast Mg–3Sn–1Zn alloy
Dan Luo et al., Materials Letters 94, 51 (2013)
131. Structural, spectroscopic and theoretical studies on 3,4,7,8-tetramethyl-1,10-phenantroline complex with picric acid
G. Bator et al., Chemical Physics 410, 55 (2013)
132. Structure, band gap and energy level modulations for obtaining efficient materials in inverted polymer solar cells
Jianyu Yuan et al., Organic Electronics 14, 635 (2013)
133. Study on preparation method for short-chain alkylsiloxane self-assembled monolayers and the diffusion behavior of copper on silica surfaces
Zhe Kong et al., Applied Surface Science (2013)
134. Stuffed Cage Structures and Properties of Neutral and Charged Au38 Nanocluster
Li-Xia Zhao et al., Journal of Cluster Science 24, 123 (2013)
135. Synthesis of novel heteroditopic carbene–pyridine palladium(II) chloro vinyl complexes. Comparative reactivity of different palladium vinyl derivatives toward transmetalation with alkynyl stannane
Luciano Canovese et al., Inorganic Chemistry Communications 32, 74 (2013)
136. Terahertz time-domain and FTIR spectroscopic study of interaction ofα-chymotrypsin and protonated tris with 18-crown-6
A.A. Mankova et al., Chemical Physics Letters 560, 55 (2013)
137. The doorsill of fullerene
Hui-Yan Zhao et al., Chemical Physics Letters 555, 217 (2013)
138. The effect of internal impurities on the mechanical and conductance properties of gold nanowires during elongation
S Barzilai et al., Modelling and Simulation in Materials Science and Engineering 21, 025004 (2013)
139. The local structure nature for a Ti-based bulk metallic glass
Yiqiang Chen et al., Materials Science and Engineering: B 178, 117 (2013)
140. The magnetic properties and spin-filter effects of manganese–borazine sandwich clusters
Pengwei Li et al., Journal of Molecular Structure 1038, 1 (2013)
141. The nature of interactions between [Cu2Cl3]−-based ionic liquid and thiophene–A theoretical study
Renqing Lü et al., Journal of Saudi Chemical Society (2013)
142. The structural and optical properties of the CpTMC60(TM = Sc–Fe) sandwich cluster
Zhi Yang et al., Journal of Physics B: Atomic, Molecular and Optical Physics 46, 035101 (2013)
143. Theoretical Investigation of Several 1,2,3,4-Tetrazine-Based High-Energy Compounds
Bisheng Tan et al., Propellants, Explosives, Pyrotechnics, n/a (2013)
144. Theoretical investigation of assembled (CdTe)12×N (N=1–5) multi-cage nanochains
Zheng Wu et al., Computational Materials Science 68, 238 (2013)
145. Theoretical investigations on structural, electronic, and magnetic properties of TM2Np2 (Np=Naphthalene, TM=Sc–Ni) sandwich clusters
Tingting Zhang et al., Computational and Theoretical Chemistry 1013, 46 (2013)
146. Theoretical study on aluminum carbide endohedral fullerene-Al4C@C80
Qi Liang Lu et al., Journal of Molecular Modeling 19, 1205 (2013)
147. Theoretical study on novel double donor-based dyes used in high efficient dye-sensitized solar cells: The application of TDDFT study to the electron injection process
Siriporn Jungsuttiwong et al., Organic Electronics 14, 711 (2013)
148. Theoretical study on porphyrin based covalent organic polyhedra as a hydrogen storage
Daejin Kim et al., International Journal of Hydrogen Energy 38, 6234 (2013)
149. Theoretical study on small clusters of BaTiO3 using DFT calculations
M. Salazar-Villanueva et al., Molecular Simulation, 1 (2013)
150. Theoretical study on the encapsulation of Pd3-based transition metal clusters inside boron nitride nanotubes
Qing Wang et al., Journal of Molecular Modeling 19, 1143 (2013)
151. Thermodynamic understanding of phase transitions of In2O3 nanocrystals
X.B. Jiang et al., Chemical Physics Letters 563, 76 (2013)
152. Triphenylene Substituted Pyrene Derivative: Synthesis and Single Molecule Investigation
Xue-mei Zhang et al., The Journal of Physical Chemistry C 117, 307 (2013)
153. Tunable doping and band gap of graphene on functionalized hexagonal boron nitride with hydrogen and fluorine
Shaobin Tang et al., Physical Chemistry Chemical Physics 15, 5067 (2013)
154. Understanding anodic wear at boron doped diamond film electrodes
Brian P. Chaplin et al., Electrochimica Acta 89, 122 (2013)
155. Wetting and adhesion at Mg/MgO interfaces
Er-Ting Dong et al., Journal of Materials Science (2013)
156. X-ray Absorption Spectroscopy of a Quantitatively Mo(V) Dimethyl Sulfoxide Reductase Species
M. Jake Pushie et al., Inorganic Chemistry 52, 2830 (2013)
157. XH/π(X = C, Si) Interactions in Graphene and Silicene: Weak in Strength, Strong in Tuning Band Structures
Yafei Li et al., The Journal of Physical Chemistry Letters 4, 269 (2013)
158. Zwitterion l-cysteine adsorbed on the Au20 cluster: enhancement of infrared active normal modes
Alfredo Tlahuice-Flores, Journal of Molecular Modeling (2013)
159. A Co-Crystal Composed of the Paramagnetic Endohedral Metallofullerene La@C82 and a Nickel Porphyrin with High Electron Mobility
Satoru Sato et al., Angewandte Chemie International Edition 51, 1589 (2012)
160. A Co-Crystal Composed of the Paramagnetic Endohedral Metallofullerene La@C82 and a Nickel Porphyrin with High Electron Mobility
Satoru Sato et al., Angewandte Chemie 124, 1621 (2012)
161. A DFT Study on the Structure and Properties of Cu/Cr2O3 Catalyst
Minhua Zhang et al., Chinese Journal of Chemistry 30, 771 (2012)
162. A DFT study of the affinity of lanthanide and actinide ions for sulfur-donor and nitrogen-donor ligands in aqueous solution
Robert D. Hancock et al., Inorganica Chimica Acta (2012)
163. A DFT study the solvent effects of H2 adsorption on Cu(hkl) surface
Zhijun Zuo et al., Applied Surface Science 258, 3364 (2012)
164. A Potential Hydrogen-Storage Media: C2H4and C5H5Molecules Doped with Rare Earth Atoms
Hong-Wen Lei et al., Chinese Physics Letters 29, 126801 (2012)
165. A Solid State Density Functional Study of Crystalline Thiophene-Based Oligomers and Polymers
Antonino Famulari et al., The Journal of Physical Chemistry B 116, 14504 (2012)
166. A Topological method for global optimization of clusters: Application to (TiO2)n (n = 1-6)
Lingli Tang et al., Journal of Computational Chemistry 33, 163 (2012)
167. A combined nonequilibrium Green’s function/density-functional theory study of electrical conducting properties of artificial DNA duplexes
Akisumi Okamoto et al., Computational Materials Science 53, 416 (2012)
168. A computational study toward understanding the separation of ions of potassium chloride microcrystal in water
Anik Sen et al., Theoretical Chemistry Accounts 131 (2012)
169. A density functional study on equilibrium geometries, stabilities and electronic properties of Au5Li binary clusters
Ajanta Deka et al., Applied Nanoscience (2012)
170. A density functional theory investigation on the mechanism and kinetics of dimethyl carbonate formation on Cu2O catalyst
Riguang Zhang et al., Journal of Computational Chemistry 33, 1101 (2012)
171. A density functional theory study of carbon monoxide adsorption on platinum-doped gold clusters
Xiangjun Kuang et al., The European Physical Journal Applied Physics 60, 31301 (2012)
172. A density functional theory study on the Ti/P binary cluster ions
Xiangjun Kuang et al., Molecular Simulation 38, 102 (2012)
173. A first-principles study of ultrathin nanofilms of MgO-supported TiN
Ren-Qin Zhang et al., Physical Chemistry Chemical Physics 14, 2462 (2012)
174. A peptide loop and anα-helix N-terminal serving as alternative electron hopping relays in proteins
Boran Han et al., Physical Chemistry Chemical Physics 14, 15849 (2012)
175. A simple capacitor model and first-principles study of carbon-doped zigzag ZnO nanoribbons
Yanzong Wang et al., Solid State Communications 152, 534 (2012)
176. Ab initio predictions of structural and elastic properties of struvite: contribution to urinary stone research
Jacek Piechota et al., Computer Methods in Biomechanics and Biomedical Engineering 15, 1329 (2012)
177. Ab initio study of electron transport in 4-(3-nitro-4-tetrafluorophenylthiolate-ethynyl, phenylethynyl) benzenethiolate
Lilia Serrato-Villegas et al., Journal of Molecular Modeling 18, 611 (2012)
178. Adsorption of epoxy and hydroxyl groups on zigzag graphene nanoribbons: Insights from density functional calculations
Shaobin Tang et al., Chemical Physics 392, 33 (2012)
179. Adsorption of thiophene on transition metal atoms (Co, Ni and Mo) modified Al20O30 clusters: DFT approaches
Xiaozhen Zheng et al., Computational and Theoretical Chemistry 979, 64 (2012)
180. An ab initio study of cluster-assembled hydrogenated silicon nanotubes
Lingju Guo et al., Computational and Theoretical Chemistry 982, 17 (2012)
181. An efficient strategy for designing n-type organic semiconductor materials?introducing a six-membered imide ring into aromatic diimides
Xian-Kai Chen et al., Journal of Materials Chemistry 22, 6471 (2012)
182. An important factor in relation to shock-induced chemistry: resonance energy
Bisheng Tan et al., Journal of Molecular Modeling 18, 583 (2012)
183. Analysis of a Nanocrystalline Polymer Dispersion of Ebselen Using Solid-State NMR, Raman Microscopy, and Powder X-ray Diffraction
Frederick G. Vogt et al., Pharmaceutical Research (2012)
184. Anti-Kubas Type Interaction in Hydrogen Storage on a Li Decorated BHNH Sheet: A First-Principles Based Study
S. Bhattacharya et al., The Journal of Physical Chemistry C 116, 3840 (2012)
185. Application of aqueous extracts of coffee senna for control of mild steel corrosion in acidic environments
Chris O Akalezi et al., International Journal of Industrial Chemistry 3, 13 (2012)
186. Asymmetrically Decorated, Doped Porous Graphene As an Effective Membrane for Hydrogen Isotope Separation
Marlies Hankel et al., The Journal of Physical Chemistry C 116, 6672 (2012)
187. Band-Gap EngineeringviaTailored Line Defects in Boron-Nitride Nanoribbons, Sheets, and Nanotubes
Xiuling Li et al., ACS Nano 6, 4104 (2012)
188. Bimetallic Au–Pd Alloy Catalysts for N2O Decomposition: Effects of Surface Structures on Catalytic Activity
Xing Wei et al., The Journal of Physical Chemistry C 116, 6222 (2012)
189. Boratabenzene-vanadium sandwich molecular wire and its properties
Wee Boon Tan et al., Nanoscale 4, 7557 (2012)
190. Boundary effect on the adsorption properties of H2 on charged MgCaHb complex
Hong-Wen Lei et al., International Journal of Quantum Chemistry 112, 566 (2012)
191. Brønsted–Evans–Polanyi Relations for H2O2 Synthesis on Gold Surfaces
Yao-guang Wang et al., Catalysis Letters (2012)
192. C60-mediated hydrogen desorption in Li–N–H systems
Zhao Qian et al., Nanotechnology 23, 485406 (2012)
193. CH4 dissociation on Co(0001): A density functional theory study
Wei Huang et al., Journal of Natural Gas Chemistry 21, 98 (2012)
194. Calculation of Infrared/Raman Spectra and Dielectric Properties of Various Crystalline Poly(lactic acid)s by Density Functional Perturbation Theory (DFPT) Method
Tingting Lin et al., The Journal of Physical Chemistry B 116, 1524 (2012)
195. Carbon dioxide capture by aminoalkyl imidazolium-based ionic liquid: a computational investigation
Jie-Jie Chen et al., Physical Chemistry Chemical Physics 14, 4589 (2012)
196. Catalytic Reduction of SO2 by CO over PtlAum(CO)n: A First-Principles Investigation
Guo-Ping Gao et al., The Journal of Physical Chemistry C 116, 24930 (2012)
197. Charge-distribution-related regioisomerism of photoresponsive metal–organic polymeric chains
Jian-Ke Sun et al., Dalton Transactions 41, 13441 (2012)
198. Comparative Study on Interactions between Ionic Liquids and Pyridine/Hexane
Renqing Lü et al., Chemical Physics Letters (2012)
199. Complementing high-throughput X-ray powder diffraction data with quantum-chemical calculations: Application to piroxicam form III
Kaisa Naelapää et al., Journal of Pharmaceutical Sciences 101, 4214 (2012)
200. Computational study of the catalytic effect of platinum on the decomposition of DNT
Annika Lenz et al., International Journal of Quantum Chemistry 112, 1852 (2012)
201. Configuration-Interaction Excitonic Absorption in Small Si/Ge and Ge/Si Core/Shell Nanocrystals
E. L. de Oliveira et al., The Journal of Physical Chemistry C 116, 4399 (2012)
202. Crystal Structure of Quinine: The Effects of Vinyl and Methoxy Groups on Molecular Assemblies of Cinchona Alkaloids Cannot Be Ignored
Ichiro Hisaki et al., Chemistry - An Asian Journal 7, 2607 (2012)
203. DFT Studies on the Interaction of an Open-Ended Single-Walled Aluminum Nitride Nanotube (AlNNT) with Gas Molecules
Wen-guang Liu et al., The Journal of Physical Chemistry C 116, 4957 (2012)
204. DFT studies of the phenol adsorption on boron nitride sheets
Jose Mario Galicia Hernández et al., Journal of Molecular Modeling 18, 137 (2012)
205. DFT study of cobalt porphyrin complex for living radical polymerization of olefins
Huilong Dong et al., Computational and Theoretical Chemistry 1001, 51 (2012)
206. DFT study of the interaction between ethanethiol and Fe-containing ionic liquids for desulfuration of natural gasoline
José-Manuel Martínez-Magadán et al., Fuel Processing Technology 97, 24 (2012)
207. DFT study on the sulfurization mechanism during the desulfurization of H2S on the ZnO desulfurizer
Lixia Ling et al., Fuel Processing Technology (2012)
208. DFT-based QSAR Models to Predict the Antimycobacterial Activity of Chalcones : DFT-based QSAR
Nilakshi Barua et al., Chemical Biology&Drug Design 79, 553 (2012)
209. Density Functional Study of Interaction of Lithium with Pristine and Stone-Wales-Defective Single-Walled Silicon Carbide Nanotubes
Xiao Wang et al., The Journal of Physical Chemistry C 116, 26888 (2012)
210. Density Functional Theory Studies on the Adsorption of NH2NO2 on Al13 Cluster
Jian-Ying Zhao et al., Journal of Cluster Science 23, 395 (2012)
211. Density functional calculations on 13-atom Pd12M(M= Sc—Ni) bimetallic clusters
Chun-Mei Tang et al., Chinese Physics B 21, 117101 (2012)
212. Density functional study of small cobalt–platinum nanoalloy clusters
Ali Sebetci, Journal of Magnetism and Magnetic Materials 324, 588 (2012)
213. Density functional theory analysis of carbonyl sulfide hydrolysis: effect of solvation and nucleophile variation
Ri-Guang Zhang et al., Journal of Molecular Modeling 18, 1255 (2012)
214. Double layers of H2 adsorption on an AlN sheet induced by electric field
W. J. Yang et al., Journal of Nanoparticle Research 14 (2012)
215. Dynamic motion of La atom inside the C74 (D 3h) cage: a relativistic DFT study
Dongxu Tian et al., Journal of Molecular Modeling (2012)
216. D–D−π–A-Type Organic Dyes for Dye-Sensitized Solar Cells with a Potential for Direct Electron Injection and a High Extinction Coefficient: Synthesis, Characterization, and Theoretical Investigation
Supawadee Namuangruk et al., The Journal of Physical Chemistry C 116, 25653 (2012)
217. Electric dipole moments and polarizabilities of small Bin (n = 2-24, 40, 80) clusters
Song Zhang et al., physica status solidi (b) 249, 62 (2012)
218. Electric field induced silicon carbide nanotubes: a promising gas sensor for detecting SO2
Y B Jia et al., Journal of Physics D Applied Physics 45, 065305 (2012)
219. Electronic Structure and Properties of the Alkaline Earth Monosilicides
Eduardo Cuervo Reyes et al., The Journal of Physical Chemistry C 116, 2536 (2012)
220. Electronic structure of PCBM
Chun-Qi Sheng et al., Chinese Physics B 21, 017102 (2012)
221. Electronic structure of endohedral fullerenes An@C28 (An=Th – Md)
Mikhail V. Ryzhkov et al., Computational and Theoretical Chemistry (2012)
222. Elucidation of specific aspects of dielectric constants of conjugated organic compounds: a QSPR approach
Areum Lee et al., Journal of Molecular Modeling 18, 251 (2012)
223. Endohedral cage and layered structures of Al46
Li-Zhen Zhao et al., Chemical Physics Letters (2012)
224. Enhanced Catalytic Activity of Zeolite Encapsulated Fe(III)-Schiff-Base Complexes for Oxidative Coupling of 2-Napthol
Kusum K. Bania et al., Inorganic Chemistry 51, 1657 (2012)
225. Enhanced doping efficiency of the remotely p-doped InAs/InP core-shell nanowires: A first principles study
Q.G. Jiang et al., Solid State Communications 152, 2120 (2012)
226. Ethylene polymerization on polymer supported Ziegler-Natta catalyst
Amarjyoti Kalita et al., Journal of Polymer Research 19, 9892 (2012)
227. Experimental and theoretical investigation on the interaction between palladium nanoparticles and functionalized carbon nanotubes for Heck synthesis
Wenjing Sun et al., Catalysis Today (2012)
228. Explaining statin inhibition effectiveness of HMG-CoA reductase by quantum biochemistry computations
Roner F. da Costa et al., Physical Chemistry Chemical Physics 14, 1389 (2012)
229. Exploring structures, electronic and reactivity properties of Au6Hn (n=1–12) clusters: A DFT approach
Subhi Baishya et al., Computational and Theoretical Chemistry (2012)
230. Exploring the Borders of the Zintl-Klemm Concept: On the Isopunctual Phases Eu5+xMg18-xGe13 (x= 0.1) and Eu8 Mg16Ge12
Adam Slabon et al., Zeitschrift für anorganische und allgemeine Chemie 638, 2020 (2012)
231. First-principles investigation of H2O on HfO2 (110) surface
Lu Li et al., Applied Surface Science (2012)
232. First-principles study of the geometrical and electronic structures of InnN2 (n=1–10) clusters
Wen-qing Zhang et al., Computational and Theoretical Chemistry (2012)
233. Formaldehyde oxidation on the Pt/TiO2(101) surface: A DFT investigation
Shaoren Li et al., Journal of Organometallic Chemistry 704, 38 (2012)
234. Gas Adsorption Properties and Selectivity in CuII /Adeninato/Carboxylato Metal-Biomolecule Frameworks
Sonia Pérez-Yáñez et al., European Journal of Inorganic Chemistry 2012, 5921 (2012)
235. Geometrical structures and possible dissociation channels of MnPn+(n = 2–8) binary cluster ions
Xiangjun Kuang et al., Structural Chemistry 23, 29 (2012)
236. Geometries and stabilities of Agnv(v = ±1, 0; n = 21–29) clusters
Shu-Yao Yan et al., Theoretical Chemistry Accounts 131, 1200 (2012)
237. Graphene Thickness Control via Gas-Phase Dynamics in Chemical Vapor Deposition
Zhancheng Li et al., The Journal of Physical Chemistry C 116, 10557 (2012)
238. Graphene with the secondary amine-terminated zigzag edge as a line electron emitter
Weiliang Wang et al., Applied Physics A 109, 353 (2012)
239. Green emissive salicylaldimine-based polar Schiff bases with short alkoxy tails and their copper(II)/oxovanadium(IV) complexes: synthesis and mesomorphism
Chira R. Bhattacharjee et al., Liquid Crystals 39, 373 (2012)
240. Growth Pattern, Electronic Structures and Magnetic Moments of Small Lutetium Clusters
Zhi-Wei Zhao et al., Journal of Cluster Science 23, 133 (2012)
241. Growth mechanism of palladium clusters on rutile TiO2(110) surface
Weina Zhao et al., Journal of Natural Gas Chemistry 21, 544 (2012)
242. Hemicyanine-based colorimetric chemosensors: Different recognition mechanisms for CN−sensing
Seon-Yeong Gwon et al., Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 96, 77 (2012)
243. High hydrogen-storage capacity of B-adsorbed graphene: First-principles calculation
Jianfu Li et al., Solid State Communications 152, 386 (2012)
244. Hydrogen adsorption on Ce/BNNT systems: A DFT study
Zhi-Wei Zhang et al., International Journal of Hydrogen Energy 37, 5090 (2012)
245. Hydrogen bonded NHO chains formed by chloranilic acid (CLA) with 4,4?-di-t-butyl-2,2?-bipyridyl (dtBBP) in the solid state
G. Bator et al., Chemical Physics 392, 114 (2012)
246. Hydrogen storage of beryllium adsorbed on graphene doping with boron: First-principles calculations
Daoyong Li et al., Solid State Communications 152, 422 (2012)
247. Immobilization of Na Ions for Substantial Power Factor Enhancement: Site-Specific Defect Engineering in Na0.8CoO2
Ping-Han Tsai et al., The Journal of Physical Chemistry C 116, 4324 (2012)
248. Improved electromigration reliability of Cu films by doping and interface engineering
Mei Xia Xiao et al., Solid State Communications 152, 210 (2012)
249. Improved stability of water clusters (H2O)30–48: a Monte Carlo search coupled with DFT computations
Fengyu Li et al., Theoretical Chemistry Accounts 131, 1163 (2012)
250. Induced columnar mesomorphism in non-discoid VO2+ salphen complexes: Transition between two rectangular columnar phases
Chira R. Bhattacharjee et al., Liquid Crystals 39, 819 (2012)
251. Influence of SWNTs on the Preferential Alignment of Molecular Moieties in PVA Fibers
Ericka Nicole Johnson Ford et al., Macromolecular Chemistry and Physics 213, 617 (2012)
252. Influence of Zeolite Topology on CO2/N2 Separation Behavior: Force-Field Simulations Using a DFT-Derived Charge Model
Michael Fischer et al., The Journal of Physical Chemistry C 116, 26449 (2012)
253. Inhibitive Action of Ampicillin and Benzyl Penicillin Drugs for Corrosion of Type 304 Stainless Steel in 1.0 M HCl Solution
A. S. Fouda et al., CORROSION 68, 015002 (2012)
254. Initial Hydrogenations of Pyridine on MoP(001): A Density Functional Study
Yang Li et al., Langmuir 28, 3129 (2012)
255. Insight into shock-induced chemical reaction from the perspective of ring strain and rotation of chemical bonds
Bisheng Tan et al., Journal of Molecular Modeling 18, 5127 (2012)
256. Insights into the Preference of CO2 Formation from HCOOH Decomposition on Pd Surface: A Theoretical Study
Riguang Zhang et al., The Journal of Physical Chemistry C 116, 22266 (2012)
257. Interlocked Catenane-Like Structure Predicted in Au24(SR)20: Implication to Structural Evolution of Thiolated Gold Clusters from Homoleptic Gold(I) Thiolates to Core-Stacked Nanoparticles
Yong Pei et al., Journal of the American Chemical Society 134, 3015 (2012)
258. Investigation of thermomechanical properties and matrix-filler interaction on polyimide/graphene oxide composites
Kumari P. Pramoda et al., Polymer Engineering&Science 52, 2530 (2012)
259. Ionic Polymers as a New Structural Motif for High-Energy-Density Materials
Oleksandr S. Bushuyev et al., Journal of the American Chemical Society 134, 1422 (2012)
260. Is Dual Morphology of Rock-Salt Crystals Possible with a Single Additive? The Answer Is Yes, with Barbituric Acid
Anik Sen et al., Angewandte Chemie International Edition 51, 11279 (2012)
261. Is Dual Morphology of Rock-Salt Crystals Possible with a Single Additive? The Answer Is Yes, with Barbituric Acid
Anik Sen et al., Angewandte Chemie 124, 11441 (2012)
262. Liquid crystalline dinuclear copper(II) complexes accessed from photoluminescent tridentate [ONO]-donor Schiff base ligands
Chira R. Bhattacharjee et al., Liquid Crystals, 1 (2012)
263. Liquid water simulations with the density fragment interaction approach
Xiangqian Hu et al., Physical Chemistry Chemical Physics 14, 7700 (2012)
264. Lithium Storage on Graphdiyne Predicted by DFT Calculations
Chenghua Sun et al., The Journal of Physical Chemistry C 116, 26222 (2012)
265. Low-Energy Isomer Identification, Structural Evolution, and Magnetic Properties in Manganese-Doped Gold Clusters MnAun(n= 1–16)
Meng Zhang et al., The Journal of Physical Chemistry A 116, 1493 (2012)
266. Lowest-energy structures of (MgO)n (n=2–7) clusters from a topological method and first-principles calculations
Liang Hong et al., Computational and Theoretical Chemistry 980, 62 (2012)
267. Measurement and correlation for solubility of levofloxacin in six solvents at temperatures from 288.15 to 328.15K
Jinli Zhang et al., Fluid Phase Equilibria 335, 1 (2012)
268. Mechanisms and Energies of Water Gas Shift Reaction on Fe-, Co-, and Ni-Promoted MoS2 Catalysts
Yan-Yan Chen et al., The Journal of Physical Chemistry C 116, 25368 (2012)
269. Mechanisms for Substrate-Enhanced Growth during the Early Stages of Atomic Layer Deposition of Alumina onto Silicon Nitride Surfaces
Luca Lamagna et al., Chemistry of Materials 24, 1080 (2012)
270. Methyl Dynamics Flattens Barrier to Proton Transfer in Crystalline Tetraacetylethane
Gordon J. Kearley et al., The Journal of Physical Chemistry A 116, 2283 (2012)
271. Modification of the electric properties of molecular devices via gradual increase of number of nitrogen atoms: A computational study
Morad M. El-Hendawy et al., Organic Electronics (2012)
272. Molecular Interactions between Orinoco Belt Resins
Olga Castellano et al., Energy&Fuels 26, 2711 (2012)
273. Monolayered adatom aggregation induced by metallofullerene molecules on Cu(100)
Jun Zhang et al., Surface Science 606, 78 (2012)
274. Nanostructured Diamine–Fullerene Derivatives: Computational Density Functional Theory Study and Experimental Evidence for their Formation via Gas-Phase Functionalization
Flavio F. Contreras-Torres et al., The Journal of Physical Chemistry A 116, 1663 (2012)
275. Nitrated tyrosine adsorption on metal-doped graphene: A DFT study
Ning Ding et al., Computational Materials Science 51, 141 (2012)
276. Nonclassical fullerene C22H22 doped with transition metal atoms (ScNi): Density functional calculations
Chunmei Tang et al., Computational and Theoretical Chemistry 999, 225 (2012)
277. Nonphotochemical Base-Catalyzed Hydroxylation of 2,6-Dichloroquinone by H2O2Occurs by a Radical Mechanism
Stefan Franzen et al., The Journal of Physical Chemistry B 116, 1666 (2012)
278. Novel substrates for Helium adsorption: Graphane and Graphene—Fluoride
L Reatto et al., Journal of Physics: Conference Series 400, 012010 (2012)
279. On the electronic properties of two-dimensional honeycomb GaInN and GaAlN alloys: a molecular analysis
Ernesto Chigo Anota et al., Journal of Molecular Modeling 18, 591 (2012)
280. Oxidation of a two-dimensional hexagonal boron nitride monolayer: a first-principles study
Yu Zhao et al., Physical Chemistry Chemical Physics 14, 5545 (2012)
281. Oxovanadium (IV) complexes of bidentate [N,O] donor Schiff-base ligands: synthesis and mesomorphism
Chira R. Bhattacharjee et al., Phase Transitions 85, 956 (2012)
282. Photosensitization of nanoparticulate TiO2 using a Re(i)-polypyridyl complex: studies on interfacial electron transfer in the ultrafast time domain
Prasenjit Kar et al., Physical Chemistry Chemical Physics 14, 8192 (2012)
283. Preparation and ESR study of Sc3C2@C80 bis-addition fulleropyrrolidines
Taishan Wang et al., Dalton Transactions 41, 2567 (2012)
284. Probing graphene grain boundaries with optical microscopy
Dinh Loc Duong et al., Nature 490, 235 (2012)
285. Proton exchange reactions of C2–C4 alkanes sorbed in ZSM-5 zeolite
Kanjarat Sukrat et al., Theoretical Chemistry Accounts 131, 1232 (2012)
286. Ramifications of C-centering rather than N-centering of the active site FeMo-co of the enzyme nitrogenase
Ian Dance, Dalton Transactions 41, 4859 (2012)
287. Reactive Sites for Chiral Selective Growth of Single-Walled Carbon Nanotubes: A DFT Study of Ni55–Cn Complexes
Qiang Wang et al., The Journal of Physical Chemistry A 116, 11709 (2012)
288. Reactive molecular dynamic simulations of hydrocarbon dissociations on Ni(111) surfaces
Bin Liu et al., Surface Science 606, 615 (2012)
289. Resolution-of-identity approach to Hartree?Fock, hybrid density functionals, RPA, MP2 andGWwith numeric atom-centered orbital basis functions
Xinguo Ren et al., New Journal of Physics 14, 053020 (2012)
290. Resonance Raman enhancement of pyridine on Ag clusters
John Gaff et al., Chemical Physics 397, 34 (2012)
291. Role of Ga-doping in iron—gallium alloy clusters
Pei-Zhe Tang et al., Chinese Physics B 21, 027104 (2012)
292. Role of lone pair andπ-orbital interaction in formation of water nanostructures confined in carbon nanotubes
Arunabhiram Chutia et al., Chemical Physics Letters 550, 118 (2012)
293. STABILITIES AND FRAGMENTATION BEHAVIORS OF Agn CLUSTERS (n = 2–34)
WEI ZHANG et al., Journal of Theoretical and Computational Chemistry 11, 953 (2012)
294. Si-embedded graphene: an efficient and metal-free catalyst for CO oxidation by N2O or O2
Jing-xiang Zhao et al., Theoretical Chemistry Accounts 131, 1242 (2012)
295. Silicene-like beryllium encapsulated nanowires
Qiong Ran et al., Chemical Physics 397, 42 (2012)
296. Site preference of refractory elements inγ′-Ni3Al alloyed with Ru
Fei Sun et al., Philosophical Magazine Letters, 1 (2012)
297. Sr-Mg Mixed Oxides as Biodiesel Production Catalysts
Kajornsak Faungnawakij et al., ChemCatChem 4, 209 (2012)
298. Stabilization of poly-iodides: structural influences of the cationic disulfides of 2-mercapto-3,4,5,6-tetrahydro-pyrimidine and 2-mercatpo-pyrimidine
Anita M. Owczarzak et al., RSC Advances 2, 2856 (2012)
299. Static electric and optical properties of two coupled noble metal nanoparticles
Bo Wu et al., Computational Materials Science 51, 430 (2012)
300. Strong Interaction between Gold and Anatase TiO2(001) Predicted by First Principle Studies
Chenghua Sun et al., The Journal of Physical Chemistry C 116, 3524 (2012)
301. Strong strain hardening ability in an as-cast Mg–3Al–3Sn alloy
Hui-Yuan Wang et al., Materials Chemistry and Physics 132, 248 (2012)
302. Structural and Magnetic Properties of Small 4d Transition Metal Clusters: Role of Spin–Orbit Coupling
H. K. Yuan et al., The Journal of Physical Chemistry A 116, 11673 (2012)
303. Structural stability of silicene-like nanotubes
Chuan-Hui Zhang et al., Computer Physics Communications 183, 30 (2012)
304. Structural, Electronic, and Magnetic Properties of MBn(M = Y, Zr, Nb, Mo, Tc, Ru, n ≤ 8) Clusters
Gui-xian Ge et al., Journal of Cluster Science 23, 189 (2012)
305. Structure Analysis of Molecular Compounds withZ′ = 2 Using Laboratory X-ray Powder Diffraction Data: 3-Phenylpropionic Acid and Its Derivatives
Uday Das et al., Crystal Growth&Design 12, 466 (2012)
306. Structures and electronic properties of symmetric and nonsymmetric graphene grain boundaries
Junfeng Zhang et al., Carbon (2012)
307. Structures and hydrogen adsorption of () clusters
Le Zhou et al., Physics Letters A 376, 864 (2012)
308. Structures, Energetics and Reaction Mechanisms of Nitrous Oxide on Transition-Metal-Doped and -Undoped Single-Wall Carbon Nanotubes
Panvika Pannopard et al., ChemPhysChem 13, 583 (2012)
309. Structures, magnetic properties, and electronic counting rule of metals-encapsulated cage-like M2 Si18 (M = Ti-Zn) clusters
Weixiao Ji et al., International Journal of Quantum Chemistry 112, 2525 (2012)
310. Study on the transformation from NaCl-type Na2TiO3 to layered titanate
Y.H. Liu et al., Journal of Physics and Chemistry of Solids 73, 402 (2012)
311. Surface Oxygen Atom as a Cooperative Ligand in Pd Nanoparticle Catalysis for Selective Hydration of Nitriles to Amides in Water: Experimental and Theoretical Studies
Ken-ichi Shimizu et al., ACS Catalysis 2, 2467 (2012)
312. Susceptible electron spin adhering to an yttrium cluster inside an azafullerene C79N
Yihan Ma et al., Chemical Communications 48, 11570 (2012)
313. Synthesis and Characterization of Th2N2(NH) Isomorphous to Th2N3
G. W. Chinthaka Silva et al., Inorganic Chemistry 51, 3332 (2012)
314. Synthesis, reactivity, thermal, electrochemical and magnetic studies on iron(III) complexes of tetradentate Schiff base ligands
Chira R. Bhattacharjee et al., Inorganica Chimica Acta (2012)
315. Synthetic and mechanistic investigation of piperonyl butoxide from dihydrosafrole
Shuai Wang et al., Research on Chemical Intermediates 38, 147 (2012)
316. Terahertz time-domain and FTIR spectroscopy of tris-crown interaction
A.A. Mankova et al., Chemical Physics Letters 554, 201 (2012)
317. The Role of the Distal Histidine in H2O2 Activation and Heme Protection in both Peroxidase and Globin Functions
Junjie Zhao et al., The Journal of Physical Chemistry B 116, 12065 (2012)
318. The adsorption and dissociation of H2S on the oxygen-deficient ZnO surface: A density functional theory study
Lixia Ling et al., Computational and Theoretical Chemistry 1000, 26 (2012)
319. The effect of conjugated spacer on novel carbazole derivatives for dye-sensitized solar cells: Density functional theory/time-dependent density functional theory study
Siriporn Jungsuttiwong et al., Journal of Computational Chemistry 33, 1517 (2012)
320. The structural and electronic properties of Li-doped fluorinated graphene and its application to hydrogen storage
Yue Li et al., International Journal of Hydrogen Energy (2012)
321. The synthesis and spectral properties of a stimuli-responsive D–π–A charge transfer dye based on indole donor and dicyanomethylene acceptor moiety
Yu Wang et al., Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy 86, 294 (2012)
322. Theoretical insights into the effects of the diameter and helicity on the adsorption of formic acid on silicon carbide nanotube
Ying Chen et al., Journal of Nanoparticle Research 14, 675 (2012)
323. Theoretical investigation on pyrolysis mechanism of glycerol
Zhongfeng Geng et al., Fuel 93, 92 (2012)
324. Theoretical studies of CO2 adsorption mechanism on linkers of metal–organic frameworks
Yang Liu et al., Fuel 95, 521 (2012)
325. Theoretical studies on densities, stability and detonation properties of 2D polymeric complexes Cu(DAT)2Cl2 and its new analogues Zn(DAT)2Cl2
Yuanjie Shu et al., Journal of Molecular Modeling (2012)
326. Theoretical study on interactions between ionic liquids and organosulfur compounds
Renqing Lü et al., Computational and Theoretical Chemistry (2012)
327. Theoretical study on reaction mechanism of sulfuric acid and ammonia and hydration of (NH4)2SO4
Wei-Wei Liu et al., Theoretical Chemistry Accounts 131, 1103 (2012)
328. Theoretical study on the interactions between dibenzothiophene/dibenzothiophene sulfone and ionic liquids
Ren-qing LÜ et al., Journal of Fuel Chemistry and Technology 40, 1444 (2012)
329. Thermoelectric figure of merit in Ga-doped [0001]ZnO nanowires
Lihong Shi et al., Physics Letters A 376, 978 (2012)
330. Titanium/Yttrium Mixed Metal Nitride Clusterfullerene TiY2N@C80: Synthesis, Isolation, and Effect of the Group-III Metal
Chuanbao Chen et al., Inorganic Chemistry 51, 3039 (2012)
331. Toggle-switchable fluorescence of bisindolylmaleimide derivatives by reversible esterification/hydrolysis
Xiaochuan Li et al., Tetrahedron Letters 53, 1098 (2012)
332. Tunable and sizable band gap in silicene by surface adsorption
Ruge Quhe et al., Scientific Reports 2 (2012)
333. Tunable and sizable band gap of single-layer graphene sandwiched between hexagonal boron nitride
Ruge Quhe et al., NPG Asia Materials 4, e6 (2012)
334. Tuning Electronic Structure of Bilayer MoS2 by Vertical Electric Field: A First-Principles Investigation
Qihang Liu et al., The Journal of Physical Chemistry C 116, 21556 (2012)
335. Tuning Fluorescent Molecules by Inclusion in a Metal-Organic Framework: An Experimental and Computational Study
Dongpeng Yan et al., ChemPlusChem 77, 1112 (2012)
336. Tuning the catalytic property of TiO2 nanotube arrays for water splitting
Xi Pan et al., International Journal of Hydrogen Energy (2012)
337. Tuning the electronic and optical properties of hydrogen-terminated Si nanocluster by uniaxial compression
Xue Jiang et al., Journal of Nanoparticle Research 14, 818 (2012)
338. Understanding the Behavior of TiO2(110)-Supported Pd7Cluster: A Density Functional Study
Ping Liu, The Journal of Physical Chemistry C 116, 25337 (2012)
339. pH triggered switching dye sensor based on furan and pyrone units
Jung-Young Park et al., Fibers and Polymers 13, 159 (2012)
340. New layered semiconductors for efficient photoelectrochemical hydrogen and oxygen generation
Xu Zong et al., Proc. SPIE 8109, 81090R (2011)PSISDG00810900000181090R000001
341. Stability and electronic structure of bilayer graphone
J. Zhou et al., Appl. Phys. Lett. 98, 063108 (2011)APPLAB000098000006063108000001
342. A DFT Study of Bond Dissociation Trends of Perfluorosulfonic Acid Membrane
T. Tokumasu et al., J. Electrochem. Soc. 158, B175 (2011)JESOAN00015800000200B175000001
343. Charge transport in fibrous/not fibrous 3-helical and (5Q,7Q)3 variant peptides
L. M. Bezerril et al., Appl. Phys. Lett. 98, 053702 (2011)APPLAB000098000005053702000001
344. High-capacity hydrogen storage medium: Ti doped fullerene
Jun Guo et al., Appl. Phys. Lett. 98, 023107 (2011)APPLAB000098000002023107000001
345. Stability and electronic structure of two dimensional Cx(BN)y compound
Kai-Tak Lam et al., Appl. Phys. Lett. 98, 022101 (2011)APPLAB000098000002022101000001
346. Studies on structures, electronic and magnetic properties of TM-doped InnSbn (n=7–12,14,16) clusters (TM=Mn, Fe, and Co)
Jian-Ning Ding et al., J. Appl. Phys. 109, 014322 (2011)JAPIAU000109000001014322000001
347. A DFT investigation of the effects of doped Pb atoms on Pdn clusters (13⩽n⩽116)
Lu Wei et al., Computational and Theoretical Chemistry 966, 375 (2011)
348. A DFT study on the formation of CH3O on Cu2O(111) surface by CH3OH decomposition in the absence or presence of oxygen
Zhang Riguang et al., Applied Surface Science 257, 4232 (2011)
349. A DFT study on the reaction mechanism for dimethyl carbonate synthesis from methyl carbamate and methanol
Yangyan Gao et al., Journal of Molecular Catalysis A Chemical 351, 29 (2011)
350. A Promising Approach to Obtain Excellentn-Type Organic Field-Effect Transistors: Introducing Pyrazine Ring
Xian-Kai Chen et al., The Journal of Physical Chemistry C 115, 21416 (2011)
351. A correlation-based predictor for pair-association in ionic liquids
A. Maiti et al., Physical Chemistry Chemical Physics 13, 12138 (2011)
352. A density functional study of atomic oxygen and water molecule adsorption on Ni(111) and chromium-substituted Ni(111) surfaces
Nishith Kumar Das et al., Applied Surface Science 258, 442 (2011)
353. A density functional theory study on CO2 capture and activation by graphene-like boron nitride with boron vacancy
Yan Jiao et al., Catalysis Today 175, 271 (2011)
354. A luminescent gold(i)–copper(i) cluster with unprecedented carbon-centered trigonal prismatic hexagold
Jian-Hua Jia et al., Chemical Communications 47, 4739 (2011)
355. A predictive model for the excess gibbs free energy of fully dissociated electrolyte solutions
Meng-Ting Hsieh et al., AIChE Journal 57, 1061 (2011)
356. A specific and ratiometric chemosensor for Hg2+ based on triazole coupled ortho-methoxyphenylazocalix[4]arene
Nae-Jen Wang et al., Tetrahedron 67, 8131 (2011)
357. Acid and Alkali Effects on the Decomposition of HMX Molecule: A Computational Study
Chaoyang Zhang et al., The Journal of Physical Chemistry A 115, 11971 (2011)
358. Adsorbate and defect effects on electronic and transport properties of gold nanotubes
Yongqing Cai et al., Nanotechnology 22, 215702 (2011)
359. Adsorption and Dissociation of Ammonia Borane Outside and Inside Single-Walled Carbon Nanotubes: A Density Functional Theory Study
Chenghua Sun et al., The Journal of Physical Chemistry C 115, 12580 (2011)
360. Adsorption and dissociation of NH3 on clean and hydroxylated TiO2 rutile (110) surfaces: A computational study
Jee-Gong Chang et al., Journal of Computational Chemistry 32, 1101 (2011)
361. Adsorption and dissociation of O2 on CuCl(111) surface: A density functional theory study
Riguang Zhang et al., Applied Surface Science 258, 408 (2011)
362. Adsorption of CO on the O2 pre-adsorbed LaFeO3 (0 1 0) surface: A density functional theory study
Lihui Sun et al., Current Applied Physics 11, 1278 (2011)
363. Adsorption of Growth Species on the c-BN(100) Surface
Johan Karlsson et al., The Journal of Physical Chemistry C 115, 16977 (2011)
364. Adsorption of NO on MoO3 (010) surface with different location of terminal oxygen vacancy defects: A density functional theory study
Zhifeng Yan et al., Applied Surface Science (2011)
365. Adsorption of O2 on the CaO and SrO (100) surfaces: A first-principles study
Lizhi Wang, Applied Surface Science 257, 5499 (2011)
366. Adsorption properties of chalcogen atoms on a golden buckyball Au16from first principles
Seoung-Hun Kang et al., Journal of Physics Condensed Matter 23, 505301 (2011)
367. Advances and applications in the FIREBALLab initio tight-binding molecular-dynamics formalism
James P. Lewis et al., physica status solidi (b), n/a (2011)
368. All-electron scalar relativistic calculation on the interaction between nitric monoxide and small gold cluster
X. J. Kuang et al., The European Physical Journal D 61, 71 (2011)
369. An equilibrium ab initio atomistic thermodynamics study of chlorine adsorption on the Cu(001) surface
Ibrahim A. Suleiman et al., Physical Chemistry Chemical Physics 13, 10306 (2011)
370. Analytical energy gradient of Gaussian and Fourier transform (GFT) method for periodic condensed systems
Tomomi Shimazaki et al., Chemical Physics Letters 503, 316 (2011)
371. Atomic and Electronic Structures of M (=Ni, Fe, NiFe, or FeNi) Adlayer-Modified α-Al2O3(0001) Catalyst Interface
Kenneth Wong et al., The Journal of Physical Chemistry C 115, 13796 (2011)
372. Atomistic and electrical simulations of a GaN–AlN–(4H)SiC heterostructure optically-triggered vertical power semiconductor device
Srikanta Bose et al., Solid-State Electronics 62, 5 (2011)
373. Bandgap narrowing of titanium oxide nanosheets: homogeneous doping of molecular iodine for improved photoreactivity
Gang Liu et al., Journal of Materials Chemistry 21, 14672 (2011)
374. Beryllium and boron decoration forms planar tetracoordinate carbon strips at the edge of graphene nanoribbons
Bo Xiao et al., Physical Chemistry Chemical Physics 13, 2732 (2011)
375. Calculated vibrational frequencies for FeMo-co, the active site of nitrogenase, bearing hydrogen atoms and carbon monoxide
Ian Dance, Dalton Transactions 40, 6480 (2011)
376. Can Nitrilotriacetic Acid (NTA) Act as a Habit Modifier for Rock Salt Crystals? An Answer from Computational and Experimental Studies
Md Abdul Shafeeuulla Khan et al., Crystal Growth&Design 11, 1675 (2011)
377. Catalytic Activities of Subnanometer Gold Clusters (Au16–Au18, Au20, and Au27–Au35) for CO Oxidation
Yi Gao et al., ACS Nano 5, 7818 (2011)
378. Characterization of coordination complexes by desorption electrospray mass spectrometry with a capillary target
G.S. Groenewold et al., International Journal of Mass Spectrometry 301, 136 (2011)
379. Chemical functionalization of graphene via aryne cycloaddition: a theoretical study
Jing-xiang Zhao et al., Journal of Molecular Modeling (2011)
380. Chlorination of the Cu(110) Surface and Copper Nanoparticles: A Density Functional Theory Study
Ibrahim A. Suleiman et al., The Journal of Physical Chemistry C 115, 13412 (2011)
381. Cluster-assembled materials based on M12N12 (M = Al, Ga) fullerene-like clusters
Yongliang Yong et al., Physical Chemistry Chemical Physics 13, 16182 (2011)
382. Competitive diamond-like and endohedral fullerene structures of Si70
Li-Zhen Zhao et al., Journal of Computational Chemistry 32, 1271 (2011)
383. Computational alternatives to generate amorphous nanoporous structures using ab initio molecular dynamics
C.U. Santiago-Cortés et al., Journal of Non-Crystalline Solids (2011)
384. Conformation and energetics of benzene adsorbate on SnO2(110) surfaces: A first principles study
M. Viitala et al., Surface Science 605, 1563 (2011)
385. Construction and photophysics study of supramolecular complexes composed of three-point binding fullerene-trispyridylporphyrin dyads and zinc porphyrin
Wei Xu et al., Physical Chemistry Chemical Physics 13, 428 (2011)
386. Control of Self-Assembled 2D Nanostructures by Methylation of Guanine
Ilko Bald et al., Small 7, 939 (2011)
387. Converting ab initio energies to enthalpies of formation of free radicals. I. New atom equivalents for alkyl radicals
Arijit Bhattacharya, AIChE Journal, n/a (2011)
388. Correlating Enantioselectivity with Activation Energies in the Asymmetric Hydrogenation of Acetophenone Catalysed by Noyori-Type Complexes
Hsin-Yi Tiffany Chen et al., Catalysis Letters 141, 1761 (2011)
389. Crystal-Plane-Controlled Surface Restructuring and Catalytic Performance of Oxide Nanocrystals
Huizhi Bao et al., Angewandte Chemie 123, 12502 (2011)
390. Crystal-Plane-Controlled Surface Restructuring and Catalytic Performance of Oxide Nanocrystals
Huizhi Bao et al., Angewandte Chemie International Edition 50, 12294 (2011)
391. Crystallization-Induced Charge-Transfer Change in TiOPc Thin Films Revealed by Resonant Photoemission Spectroscopy
Shun Yu et al., The Journal of Physical Chemistry C 115, 14969 (2011)
392. DFT Insight into CO Oxidation Catalyzed by Gold Nanoclusters: Charge Effect and Multi-State Reactivity
Dianyong Tang et al., The Journal of Physical Chemistry Letters 2, 2972 (2011)
393. DFT Study of Hydrogen Storage by Spillover on Graphene with Boron Substitution
Hong-Yu Wu et al., The Journal of Physical Chemistry C 115, 9241 (2011)
394. DFT study of Sb(III) and Sb(V) adsorption and heterogeneous oxidation on hydrated oxide surfaces
Sara E. Mason et al., Computational and Theoretical Chemistry (2011)
395. DFT study of structural, electronic and vibrational properties of pure (Al2O3)n (n=9, 10, 12, 15) and Ni-doped (Al2O3)n (n=9, 10) clusters
Xiaozhen Zheng et al., Applied Surface Science 257, 6410 (2011)
396. DFT study of the adsorption of Ni on Anatase (001) surface
E. Escamilla-Roa et al., Computational and Theoretical Chemistry (2011)
397. Density Functional Theory (DFT) Study on the Dehydration of Cellulose
Minhua Zhang et al., Energy&Fuels 25, 2664 (2011)
398. Density Functional Theory Study of the Adsorption and Desulfurization of Thiophene and Its Hydrogenated Derivatives on Pt(111): Implication for the Mechanism of Hydrodesulfurization over Noble Metal Catalysts
Houyu Zhu et al., ACS Catalysis 1, 1498 (2011)
399. Density functional calculations on adsorption of 2-methylheptylisonicotinate antitubercular drug onto functionalized carbon nanotube
Nabanita Saikia et al., Computational and Theoretical Chemistry 964, 257 (2011)
400. Density functional modelling of silicate and aluminosilicate dimerisation solution chemistry
Claire E. White et al., Dalton Transactions 40, 1348 (2011)
401. Density functional theory calculations of the metal-doped carbon nanostructures as hydrogen storage systems under electric fields: A review
Zhi-wei Zhang et al., Frontiers of Physics (2011)
402. Density functional theory investigations on the catalytic mechanisms of hydrazine decompositions on Ir(111)
Ping-Xia Zhang et al., Catalysis Today 165, 80 (2011)
403. Density functional theory study of influence of impurity on electronic properties and reactivity of pyrite
Yu-qiong LI et al., Transactions of Nonferrous Metals Society of China 21, 1887 (2011)
404. Density functional theory study on oxygen adsorption in LaSrCoO4: An extended cathode material for solid oxide fuel cells
Jun Zhou et al., Applied Surface Science (2011)
405. Density functional theory study on quasi-three-dimensional oxidized platinum surface: phase transition between α-PtO2-like and β-PtO2-like structures
Tomomi Shimazaki et al., Theoretical Chemistry Accounts 130, 1031 (2011)
406. Density-functional calculations of the geometries, electronic structures, and magnetic moments of CnBi () clusters
Zhao-Hua Chen et al., Physics Letters A 375, 2338 (2011)
407. Density-functional study of CO adsorbed on RhN(N= 2–19) clusters
Fu-Yang Tian et al., Chinese Physics B 20, 123101 (2011)
408. Density-functional theory investigation of oxidative corrosion of UO2
Anne M. Chaka et al., Computational and Theoretical Chemistry (2011)
409. Density-functional theory study of the reaction pathway for methanol demethanation on (n=3,4)
Juan A. Santana et al., Chemical Physics Letters 508, 242 (2011)
410. Determination of the charge transport abilities of polymorphs [C6F5Cu]2(4,4′-bipy) with different interactions: a density functional theoretical investigation
Fei Yu et al., Theoretical Chemistry Accounts 129, 45 (2011)
411. Doping of Calcium in C60Fullerene for Enhancing CO2Capture and N2O Transformation: A Theoretical Study
Bo Gao et al., The Journal of Physical Chemistry A 115, 9969 (2011)
412. Drug–matrix interactions in nanostructured materials containing fluoxetine using sol-gel titanium oxide as a matrix
Mayra González et al., Journal of Materials Research 26, 2871 (2011)
413. Effect of High Pressure CO2on the Structure of PMMA: A FT-IR Study
Vito Di Noto et al., The Journal of Physical Chemistry B 115, 13519 (2011)
414. Effect of Surface Hydroxyls on CO2Hydrogenation Over Cu/γ-Al2O3Catalyst: A Theoretical Study
Riguang Zhang et al., The Journal of Physical Chemistry C 115, 19811 (2011)
415. Effect of the encapsulation of Li atom on the electronic transport properties of C20F20 cage
L.H. Wang et al., Physica B Condensed Matter 406, 3442 (2011)
416. Effects of arginine on heat-induced aggregation of concentrated protein solutions
Dhawal Shah et al., Biotechnology Progress 27, 513 (2011)
417. Effects of hydration level, temperature, side chain and backbone flexibility of the polymer on the proton transfer in short-side-chain perfluorosulfonic acid membranes at low humidity conditions
Samad Ahadian et al., Journal of Membrane Science 369, 339 (2011)
418. Effects of surface modifications on band gaps and electronic states of GaN/InN core/shell nanowires
M.X. Xiao et al., Chemical Physics Letters 512, 251 (2011)
419. Electric-Field-Induced Energy Gap in Few-Layer Graphene
Kechao Tang et al., The Journal of Physical Chemistry C 115, 9458 (2011)
420. Electromechanical Response of a SiC Nanotube under Local Torsional Deformation
Jianming Jia et al., The Journal of Physical Chemistry C 115, 24347 (2011)
421. Electron smearing in DFT calculations: A case study of doxorubicin interaction with single-walled carbon nanotubes
Vladimir A. Basiuk, International Journal of Quantum Chemistry 111, 4197 (2011)
422. Electronic and magnetic properties of copper-family-element atom adsorbed graphene nanoribbons with zigzag edges
Mingzhen Wei et al., Solid State Communications 151, 1440 (2011)
423. Electronic properties of a zinc oxide nanotube under uniaxial tensile strain: a density functional theory study
Shin-Pon Ju et al., Journal of Nanoparticle Research 13, 4947 (2011)
424. Electronic stress tensor analysis of hydrogenated palladium clusters
Kazuhide Ichikawa et al., Theoretical Chemistry Accounts 130, 531 (2011)
425. Encapsulation of Carbon Chain Molecules in Single-Walled Carbon Nanotubes
Riichi Kuwahara et al., The Journal of Physical Chemistry A 115, 5147 (2011)
426. Enhanced role of Al or Ga-doped graphene on the adsorption and dissociation of N2O under electric field
Yong-an Lv et al., Physical Chemistry Chemical Physics 13, 12472 (2011)
427. Ethynyl-bridged fullerene derivatives: effect of the secondary group on electronic properties
Simon Rondeau-Gagné et al., New Journal of Chemistry 35, 942 (2011)
428. Experimental and density functional theory study of the adsorption of N2O on ion-exchanged ZSM-5: Part II. The adsorption of N2O on main-group ion-exchanged ZSM-5
Bo Zhang et al., Journal of Environmental Sciences 23, 681 (2011)
429. Exploring the Structure–Solubility Relationship of Asphaltene Models in Toluene, Heptane, and Amphiphiles Using a Molecular Dynamic Atomistic Methodology
Yosslen Aray et al., The Journal of Physical Chemistry A 115, 11495 (2011)
430. Field-Emission Mechanism of Island-Shaped Graphene–BN Nanocomposite
Shengli Zhang et al., The Journal of Physical Chemistry C 115, 9471 (2011)
431. First principle study of cysteine molecule on intrinsic and Au-doped graphene surface as a chemosensor device
Zhuxia Zhang et al., Journal of Molecular Modeling 17, 649 (2011)
432. First principles calculations of the electronic and chemical properties of graphene, graphane, and graphene oxide
J. J. Hernández Rosas et al., Journal of Molecular Modeling 17, 1133 (2011)
433. First-Principles Calculations of Clean, Oxidized, and Reduced β-MnO2Surfaces
Gloria A. E. Oxford et al., The Journal of Physical Chemistry C 115, 16992 (2011)
434. First-Principles Thermodynamics of Graphene Growth on Cu Surfaces
Wenhua Zhang et al., The Journal of Physical Chemistry C 115, 17782 (2011)
435. First-principles Study on the Electronic Structure of Novel Titanium Yttrium Mixed-metal Nitride Clusterfullerene
Shu-juan Li et al., Chinese Journal of Chemical Physics 24, 439 (2011)
436. First-principles calculations of the structural, electronic and magnetic properties of BnN20−n (n = 6−18) clusters
J. R. Li et al., The European Physical Journal D 63, 201 (2011)
437. First-principles studies on doped graphene as anode materials in lithium-ion batteries
D. H. Wu et al., Theoretical Chemistry Accounts 130, 209 (2011)
438. First-principles study of Li adsorption in a carbon nanotube-fullerene hybrid system
Wonsang Koh et al., Carbon 49, 286 (2011)
439. First-principles study of the generalized stacking fault energy in Mg–3Al–3Sn alloy
Hui-Yuan Wang et al., Scripta Materialia 65, 723 (2011)
440. First-principles study on the magnetic properties of transition-metal atoms doped (ZnS)12 cluster
Hongxia Chen et al., Journal of Magnetism and Magnetic Materials 323, 781 (2011)
441. First-principles study on the magnetic property of C-doped wurtzite ZnS
Hongxia Chen, Physics Letters A 375, 2444 (2011)
442. Gas sensing applications of 1D-nanostructured zinc oxide: Insights from density functional theory calculations
Michelle J.S. Spencer, Progress in Materials Science (2011)
443. Geometrical and Electronic Properties of the Clusters of C20 Cage Doped with Alkali Metal Atoms
Yi-Peng An et al., Journal of Cluster Science 22, 31 (2011)
444. Geometrical structures and dissociation channels of MPn+ (M = Fe, Co or Ni; n = 2, 4, 6 or 8) binary cluster ions
Xiangjun Kuang et al., Transition Metal Chemistry 36, 45 (2011)
445. Geometries, stabilities, and electronic properties of YnSi (n=2–14) clusters: Density-functional theory investigations
Wen-Jie Zhao et al., Computational Materials Science 50, 2167 (2011)
446. Growth Pattern and Electronic Properties of Cluster-Assembled Material Based on Zn12O12: A Density-Functional Study
Yongliang Yong et al., The Journal of Physical Chemistry C 115, 6455 (2011)
447. H+ ions on graphene electrode as hydrogen storage reservoirs
Z. Liu, Computational Materials Science 50, 3257 (2011)
448. Half metallicity in BC2N nanoribbons: stability, electronic structures, and magnetism
Lin Lai et al., Nanoscale 3, 2583 (2011)
449. Hexagonal hydroxyapatite formation on TiO2 nanotubes under urea modulation
Xiong Lu et al., CrystEngComm 13, 3741 (2011)
450. High Mobility and High Storage Capacity of Lithium in sp–sp2Hybridized Carbon Network: The Case of Graphyne
Hongyu Zhang et al., The Journal of Physical Chemistry C 115, 8845 (2011)
451. Homochiral Xanthine Quintet Networks Self-Assembled on Au(111) Surfaces
Miao Yu et al., ACS Nano 5, 6651 (2011)
452. How does vanadium nitrogenase reduce CO to hydrocarbons?
Ian Dance, Dalton Transactions 40, 5516 (2011)
453. Hydrogen adsorption on Ce/SWCNT systems: a DFT study
Z. W. Zhang et al., Physical Chemistry Chemical Physics 13, 9483 (2011)
454. Hydrogen sequential dissociative chemisorption on Nin(n = 2~9,13) clusters: comparison with Pt and Pd
Chenggang Zhou et al., Journal of Molecular Modeling 17, 2305 (2011)
455. Hydrothermal Stability of {001} Faceted Anatase TiO2
Xiao Hua Yang et al., Chemistry of Materials 23, 3486 (2011)
456. Identification of Ceftiofur Oxidation Products by High-Performance Liquid Chromatography/Electrospray Ionization/Tandem Mass Spectrometry
Young-Hee Lim et al., Mass Spectrometry Letters 2, 16 (2011)
457. Implications of the choice of interatomic potential on calculated planar faults and surface properties in nickel
C.A. Becker et al., Philosophical Magazine 91, 3578 (2011)
458. Impurity-driven structural deformations in 2D- and 3D-ordered gold nanowires
F. Tavazza et al., Computational and Theoretical Chemistry (2011)
459. In situ growth, structure characterization, and enhanced photocatalysis of high-quality, single-crystalline ZnTe/ZnO branched nanoheterostructures
Yanghui Sun et al., Nanoscale 3, 4418 (2011)
460. Induction of photoluminescence and columnar mesomorphism in hemi-disc salphen type Schiff bases via nickel(II) coordination
Chira R. Bhattacharjee et al., Polyhedron (2011)
461. Influence of Zeolite Framework on the Structure, Properties, and Reactivity of Cobalt Phenanthroline Complex: A Combined Experimental and Computational Study
Kusum K. Bania et al., The Journal of Physical Chemistry C 115, 9601 (2011)
462. Influence of point defects on the electronic properties of boron nitride nanosheets
Ernesto Chigo Anota et al., Journal of Molecular Modeling (2011)
463. Influence of surface chemistry on the electronic properties of graphene nanoflakes
Arunabhiram Chutia et al., Chemical Physics Letters 503, 91 (2011)
464. Inorganic nanoribbons with unpassivated zigzag edges: Half metallicity and edge reconstruction
Menghao Wu et al., Nano Research 4, 233 (2011)
465. Insight into supramolecular self-assembly directed by weak interactions in acetophenone derivatives: crystal structures and Hirshfeld surface analyses
Saikat Kumar Seth et al., CrystEngComm 13, 6728 (2011)
466. Investigating the adsorption of H2O on ZnO nanoclusters by first principle calculations
Abdullah Al-Sunaidi et al., Chemical Physics Letters 507, 111 (2011)
467. Investigating the electronic properties of silicon nanosheets by first-principles calculations
Ernesto Chigo Anota et al., Journal of Molecular Modeling (2011)
468. Investigation on densification of Al2O3/B4C ceramic by ab initio calculation and experiment
H.W. Huang et al., Physica B Condensed Matter 406, 4539 (2011)
469. Isophorone and pyrrole based push-pull system dye: Design, preparation and spectral switching on pH/fluoride ion
Jung-Young Park et al., Fibers and Polymers 12, 692 (2011)
470. LDA approximation based analysis of the adsorption of O3 by boron nitride sheet
E. Chigo Anota et al., The European Physical Journal D 63, 271 (2011)
471. Lamellar columnar mesomorphism in a series of oxovanadium(IV) complexes derived from N, N/-di-(4-n-alkoxysalicylidene)diaminobenzene
Chira R. Bhattacharjee et al., Inorganic Chemistry Communications 14, 606 (2011)
472. Light emission from several-atom In–N clusters in wurtzite Ga-rich InGaN alloys and InGaN/GaN strained quantum wells
Jun-jie Shi et al., Acta Materialia 59, 2773 (2011)
473. Light harvesting with multiwall carbon nanotube/silicon heterojunctions
Paola Castrucci et al., Nanotechnology 22, 115701 (2011)
474. Linear Scaling Hierarchical Integration Scheme for the Exchange-Correlation Term in Molecular and Periodic Systems
Asbjörn M. Burow et al., Journal of Chemical Theory and Computation 7, 3097 (2011)
475. Liquid-crystalline oxovanadium(IV) complexes accessed from bidentate [N, O]donor salicylaldimine Schiff-base ligands
Chira R. Bhattacharjee et al., Journal of Coordination Chemistry 64, 3273 (2011)
476. Local electronic and electrical properties of functionalized graphene nano flakes
Arunabhiram Chutia et al., Physica B Condensed Matter 406, 1665 (2011)
477. Low-temperature helium defectoscopy and interaction of helium with ions of cerium gadolinium ceramics Ce0.8Gd0.2O1.9 with a submicrocrystalline structure
A. Ya. Kupryazhkin et al., Physics of the Solid State 53, 1198 (2011)
478. Magnetic single-component molecular conductors exhibiting strong π–d interactions
A. Kobayashi et al., Polyhedron 30, 3298 (2011)
479. Magnetic state of the bulk, surface and nanoclusters of CaMnO3: A DFT study
Thuy Trang Nguyen et al., Physica B Condensed Matter 406, 3613 (2011)
480. Mechanical and electron-transport properties of graphene nanoribbons under tensile strain: A first-principles study
Shan-Sheng Yu et al., physica status solidi (a) 208, 2328 (2011)
481. Mechanism of Li Adsorption on Carbon Nanotube-Fullerene Hybrid System: A First-Principles Study
Wonsang Koh et al., ACS Applied Materials&Interfaces 3, 1186 (2011)
482. Mechanism of Perchlorate Formation on Boron-Doped Diamond Film Anodes
Orchideh Azizi et al., Environmental Science&Technology 45, 10582 (2011)
483. Metal Ion Coordination with an Asymmetric Fan-Shaped Dendrimer at the Air–Water Interface
Jeongyoon Yang et al., Langmuir 27, 8898 (2011)
484. Methanol dehydrogenation on Rh(111): A density functional and microkinetic modeling study
Ruibin Jiang et al., Journal of Molecular Catalysis A Chemical 344, 99 (2011)
485. Methodological Study on Measurement of Hydrogen Abundance in Hydrogen Isotopes System by Low Resolution Mass Spectrometry
Jin-Ying Lia et al., Mass Spectrometry Letters 2, 1 (2011)
486. Methylthiolate adsorbed on as-rich GaAs (001) surface
W. Gao et al., Journal of Materials Science 46, 1021 (2011)
487. Modeling of the conformational flexibility and E/Z isomerism of thiazoximic acid and cefotaxime
Dan A. Lerner et al., International Journal of Quantum Chemistry 111, 1222 (2011)
488. Modeling the diiron(II) ferroxidase complex in human H ferritin
Daniel E. Bacelo et al., Chemical Physics Letters 507, 174 (2011)
489. Multi-Field Effect on the Electronic Properties of Silicon Nanowires
Ren Qin Zhang et al., ChemPhysChem 12, 1302 (2011)
490. N-Doped CsTaWO6 as a New Photocatalyst for Hydrogen Production from Water Splitting Under Solar Irradiation
Aniruddh Mukherji et al., Advanced Functional Materials 21, 126 (2011)
491. Near-Infrared Absorption and Polarized Luminescent Ultrathin Films Based on Sulfonated Cyanines and Layered Double Hydroxide
Dongpeng Yan et al., The Journal of Physical Chemistry C 115, 7939 (2011)
492. New Volatile Strontium and Barium Imidazolate Complexes for the Deposition of Group 2 Metal Oxides
John A. T. Norman et al., Inorganic Chemistry 50, 12396 (2011)
493. Nitrogen doping in ion-exchangeable layered tantalate towards visible-light induced water oxidation
Xu Zong et al., Chemical Communications 47, 6293 (2011)
494. Nonclassical Cn (n=30–40, 50) fullerenes containing five-, six-, seven-member rings
Lingli Tang et al., Computational and Theoretical Chemistry 969, 35 (2011)
495. Novel Au–TiC catalysts for CO oxidation and desulfurization processes
José A. Rodriguez et al., Catalysis Today 166, 2 (2011)
496. Novel non-discoid chiral copper(II)-salen type [N2O2]donor Schiff base complexes with a cyclohexane diamine spacer: synthesis, electrochemistry, columnar mesomorphism and DFT study
Chira R. Bhattacharjee et al., Liquid Crystals 38, 441 (2011)
497. Novel photoluminescent lanthanidomesogens forming bilayer smectic phase derived from blue light emitting liquid crystalline, one ring O-donor Schiff-base ligands
Chira R. Bhattacharjee et al., Polyhedron 30, 1040 (2011)
498. Novel triazacarbocyanine dye sensor synthesis: pH switching effect
Jung-Young Park et al., Fibers and Polymers 12, 976 (2011)
499. On the Origin of the Relative Stability of Wells–Dawson Isomers: A DFT Study of α-, β-, γ-, α*-, β*-, and γ*-[(PO4)2W18O54]6–Anions
Fu-Qiang Zhang et al., Inorganic Chemistry 50, 4967 (2011)
500. On the difference in cycling behaviors of lithium-ion battery cell between the ethylene carbonate- and propylene carbonate-based electrolytes
Ken Tasaki et al., Electrochimica Acta 56, 10424 (2011)
501. Optical and electrochemical properties and the calculated structure of pentacoordinate aluminum 8-hydroxyquinoline
Cheolbeom Bae et al., Inorganica Chimica Acta 373, 124 (2011)
502. Origin of broad molecular weight distribution of polyethylene produced by Phillips-type silica-supported chromium catalyst
Kiwamu Tonosaki et al., Journal of Molecular Catalysis A Chemical 340, 33 (2011)
503. Origin of improved visible photocatalytic activity of nitrogen/hydrogen codoped cubic In2O3: first-principles calculations
Honggang Sun et al., Physical Chemistry Chemical Physics 13, 1379 (2011)
504. Origin of the Enhanced Visible-Light Absorption in N-Doped Bulk Anatase TiO2from First-Principles Calculations
M. Harb et al., The Journal of Physical Chemistry C 115, 19394 (2011)
505. Oxide nanotube analogues: CuO nanobarrels
H. H. Farrell et al., Journal of Vacuum Science&Technology B Microelectronics and Nanometer Structures 29, 061806 (2011)
506. Phosphorescent platinum(ii) complexes containing different β-diketonate ligands: synthesis, tunable excited-state properties, and their application in bioimaging
Xin Mou et al., Journal of Materials Chemistry 21, 13951 (2011)
507. Photocatalytic Hydrogen Production from Water Using N-Doped Ba5Ta4O15under Solar Irradiation
Aniruddh Mukherji et al., The Journal of Physical Chemistry C 115, 15674 (2011)
508. Photoemission from valence bands of transition metal-phthalocyanines
Ming-Hui Shang et al., Journal of Electron Spectroscopy and Related Phenomena 184, 261 (2011)
509. Photoemission intensity oscillations in the valence bands of C70 film
Yan-Jun Li et al., Journal of Electron Spectroscopy and Related Phenomena 184, 414 (2011)
510. Photoluminescent Hemidisc-Shaped Liquid Crystalline Nickel(II) Schiff-Base Complexes
Chira R. Bhattacharjee et al., European Journal of Inorganic Chemistry 2011, 5390 (2011)
511. Plastic columnar mesomorphism in half-disc-shaped oxovanadium(IV) Schiff base complexes
Chira R. Bhattacharjee et al., Liquid Crystals 38, 615 (2011)
512. Preparation of new sulfur-doped and sulfur/nitrogen co-doped CsTaWO6 photocatalysts for hydrogen production from water under visible light
Roland Marschall et al., Journal of Materials Chemistry 21, 8871 (2011)
513. QTAIM Application in Drug Development: Prediction of Relative Stability of Drug Polymorphs from Experimental Crystal Structures
Yuriy A. Abramov, The Journal of Physical Chemistry A 115, 12809 (2011)
514. Reactions of 1,1,2,2-tetrafluoroethyl-N,N-dimethylamine with linear and cyclic 1,3-diketones
Liane M. Grieco et al., Journal of Fluorine Chemistry 132, 1198 (2011)
515. Reactivity of tris(acetylacetonato) iron(III) with tridentate [ONO]donor Schiff base as an access to newer mixed-ligand iron(III) complexes
Chira R. Bhattacharjee et al., Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy 78, 1408 (2011)
516. Role of Hydrogen in Dimerizaton of Aluminum Clusters: A Theoretical Study
Adrian Varano et al., The Journal of Physical Chemistry A 115, 7734 (2011)
517. Role of Ligand to Control the Mechanism of Nitric Oxide Reduction of Copper(II) Complexes and Ligand Nitrosation
Apurba Kalita et al., Inorganic Chemistry 50, 11868 (2011)
518. Selective Hydrogenolysis of Polyols and Cyclic Ethers over Bifunctional Surface Sites on Rhodium–Rhenium Catalysts
Mei Chia et al., Journal of the American Chemical Society 133, 12675 (2011)
519. Shape and size effects in π-π interactions: Face-to-face dimers
Chaoyang Zhang, Journal of Computational Chemistry 32, 152 (2011)
520. 29Si NMR and Raman Glimpses into the Molecular Structures of Acid and Base Set Silica Gels Obtained from TEOS and Na-Silicate
Istvan Halasz et al., The Journal of Physical Chemistry C 115, 24788 (2011)
521. Si-doped graphene: an ideal sensor for NO- or NO2-detection and metal-free catalyst for N2O-reduction
Ying Chen et al., Journal of Molecular Modeling (2011)
522. Si-doping effect on the enhanced hydrogen storage of single walled carbon nanotubes and graphene
Jung Hyun Cho et al., International Journal of Hydrogen Energy 36, 12286 (2011)
523. Silicon Carbide Nanotubes Serving as a Highly Sensitive Gas Chemical Sensor for Formaldehyde
Xiao Wang et al., The Journal of Physical Chemistry C 115, 10388 (2011)
524. Size Effect on Nanoparticle-Mediated Silver Crystal Growth
Hongjun You et al., Crystal Growth&Design 11, 5449 (2011)
525. Size effect of endohedral cluster on fullerene cage: Preparation and structural studies of Y3N@C78-C2
Yihan Ma et al., Nanoscale 3, 4955 (2011)
526. Size-dependent electronic structures of boron carbonitride (BC2N) nanotubes. A DFT approach
Ehsan Zahedi, Superlattices and Microstructures 50, 491 (2011)
527. Solvation structure and gelation ability of polyelectrolytes: predictions by quantum chemistry methods and integral equation theory of molecular liquids
O. Lyubimova et al., Procedia Computer Science 4, 1186 (2011)
528. Solvent effects on Cu2O(111) surface properties and CO adsorption on Cu2O(111) surface: A DFT study
Riguang Zhang et al., Applied Catalysis A General 400, 142 (2011)
529. Special electronic structures and quantum conduction of B/P co-doping carbon nanotubes under electric field using the first principle
AQing Chen et al., Journal of Nanoparticle Research 13, 2275 (2011)
530. Stability and Properties of Two-Dimensional Graphene Hydroxide
Q. Zhu et al., The Journal of Physical Chemistry Letters 2, 1310 (2011)
531. Stability enhancement by particle size reduction in AlH3
P. Vajeeston et al., Journal of Alloys and Compounds 509, S662 (2011)
532. Stability of Ni in nitinol oxide surfaces
He Tian et al., Acta Biomaterialia 7, 892 (2011)
533. State-resolved THz spectroscopy and dynamics of crystalline peptide–water systems
Zeeshan Ahmed et al., Faraday Discussions 150, 175 (2011)
534. Structural and computational studies of 2,5-diarylpenta-2,4-dienenitriles
A. Manimekalai et al., Journal of Molecular Structure 995, 78 (2011)
535. Structural and electronic properties of Eu- and Pd-doped ZnO
Mohammad Assadi et al., Nanoscale Research Letters 6, 357 (2011)
536. Structural and electronic properties of boron- and nitrogen-doped SinCn(n= 7–15) clusters: a theoretical investigation
Yong-Liang Yong et al., Journal of Physics B Atomic Molecular and Optical Physics 44, 135101 (2011)
537. Structural and electronic properties of neutral clusters Ga12X (X=C, Si, Ge, Sn, and Pb) and their anions from first principles
Guifang Yuan et al., Physica B Condensed Matter 406, 3498 (2011)
538. Structural and magnetic properties of Nin(n = 2–21) clusters
Q. L. Lu et al., The European Physical Journal D 61, 389 (2011)
539. Structural stability and electronic property of sandwich clusters (CmHm)Mn(CnHn) () following an 18-electron principle
C.H. Wang et al., Physics Letters A 375, 562 (2011)
540. Structural, Electronic, and Magnetic Properties of Neutral and Charged Transition Metal–Bis(dicarbollide) Sandwich Clusters
Tingting Zhang et al., The Journal of Physical Chemistry C 115, 14542 (2011)
541. Structural, electronic and magnetic properties of AgnFe clusters (n⩽ 15): local magnetic moment interacting with delocalized electrons
Ruibin Dong et al., Journal of Physics B Atomic Molecular and Optical Physics 44, 035102 (2011)
542. Structural, electronic and magnetic properties of AunPt (n = 1−12) clusters in comparison with corresponding pureAun+1 (n = 1−12) clusters
X. J. Kuang et al., The European Physical Journal D 63, 111 (2011)
543. Structural, electronic and magnetic properties of GdSin () clusters: A density functional study
Tai-gang Liu et al., Physics Letters A 375, 1120 (2011)
544. Structural, electronic and magnetic properties of small gold clusters with a copper impurity
Xiangjun Kuang et al., Transition Metal Chemistry 36, 643 (2011)
545. Structure sensitivity of double bond isomerization of butene over MgO surfaces: A periodic DFT study
Chuan-Ming Wang et al., Computational and Theoretical Chemistry 974, 52 (2011)
546. Structure, energetics, and heteroatom doping of armchair carbon nanotori
Lizhao Liu et al., Carbon 49, 4518 (2011)
547. Structure, stability and magnetic moments of the FenCr clusters: All-electron density functional theory investigations
Qing-Min Ma et al., Solid State Communications 151, 806 (2011)
548. Structures and polarizabilities of medium-sized GanAsm clusters
Yuewen Mu et al., Chemical Physics Letters 511, 97 (2011)
549. Structures, stabilities and electronic properties of FePbn (n=1–14) clusters: Density-functional theory investigations
Yu-Jie Bai et al., Physica B Condensed Matter 406, 3781 (2011)
550. Structure–property interplay of proton conducting membranes based on PBI5N, SiO2–Im and H3PO4 for high temperature fuel cells
Vito Di Noto et al., Physical Chemistry Chemical Physics 13, 12146 (2011)
551. Study of CO adsorption on perfect and defective pyrite(100) surfaces by density functional theory
Yudong Du et al., Journal of Natural Gas Chemistry 20, 60 (2011)
552. Substitutional doping of BN nanotube by transition metal: A density functional theory simulation
Xi-Mao Li et al., Computational and Theoretical Chemistry 964, 199 (2011)
553. Switching on the Electrocatalytic Ethene Epoxidation on Nanocrystalline RuO2
Jakub S. Jirkovský et al., Journal of the American Chemical Society 133, 5882 (2011)
554. Synthesis and Characterization of Colorimetric Metal Sensing Properties Based on Azo Chromophore Moiety
Young-A Son et al., Molecular Crystals and Liquid Crystals 538, 310 (2011)
555. Synthesis and Spectral Properties of a Highly Selective D-π-A Based Dye Chemosensor
Young-A Son et al., Molecular Crystals and Liquid Crystals 538, 327 (2011)
556. Synthesis and growth mechanism of gold nanoplates with novel shapes
Jiejun Zhu et al., Journal of Crystal Growth 321, 124 (2011)
557. Synthesis of 2,2-bithiophene Based Dye Sensor and Optical Properties Toward Metal Cations
Young-Sung Kim et al., Molecular Crystals and Liquid Crystals 551, 163 (2011)
558. Synthesis, Isolation, Characterization, and Theoretical Studies of Sc3NC@C78-C2
Jingyi Wu et al., The Journal of Physical Chemistry C 115, 23755 (2011)
559. Synthesis, characterisation and mesomorphic properties of a homologous series of oxovanadium(iv) complexes containing a bidentate [N,O]donor Schiff base mesogen
Chira R. Bhattacharjee et al., Liquid Crystals 38, 717 (2011)
560. Synthesis, spectral and conformational studies of some N-arylsulfonyl-t(3)-isopropyl-r(2),c(6)-diarylpiperidin-4-ones
A. Manimekalai et al., Magnetic Resonance in Chemistry, n/a (2011)
561. Synthesis, structure and electrochemical behaviour of 2,2-diferrocenylpropane-substituted dihydropyrazole derivatives
Bing Wei et al., Journal of Organometallic Chemistry 696, 1574 (2011)
562. Temperature effects on the occurrence of long interatomic distances in atomic chains formed from stretched gold nanowires
M J Lagos et al., Nanotechnology 22, 095705 (2011)
563. Temperature-induced phase transition and intramolecular charge-transfer process based on poly(N-isopropylacrylamide) hydrogel with covalently attached D–π–A type dye
Eun-Mi Lee et al., Journal of Luminescence 131, 1211 (2011)
564. The Influence of Ultraviolet Irradiation on the Surface Chemistry of Ztetraol Magnetic Hard Disk Lubricant: a Combined Temperature Programed Desorption and X-Ray Photoelectron Spectroscopic Study
Paul M. Jones et al., Tribology Letters 44, 201 (2011)
565. The adsorption of mercury-species on relaxed and rumpled CaO (0 0 1) surfaces investigated by density functional theory
Paul Blowers et al., Journal of Molecular Modeling 17, 505 (2011)
566. The adsorptions of silver-doped small gold clusters toward carbon monoxide molecule
Xiangjun Kuang et al., Structural Chemistry (2011)
567. The effect of boron on the electronic structure of dislocation in NiAl
LiQun Chen et al., Science China Physics Mechanics and Astronomy 54, 815 (2011)
568. The effect of electric field on hydrogen storage for B/C/N sheets
Jing-Hua Guo et al., Structural Chemistry 22, 1039 (2011)
569. The effect of multiple weak interactions on the charge transport ability in polymorphs
Fei Yu et al., Synthetic Metals 161, 1073 (2011)
570. The electronic and magnetic properties of MnScN(N = 2–10) clusters
Jian-Gang Yao et al., Molecular Physics 109, 1957 (2011)
571. The fictile coordination chemistry of cuprous-thiolate sites in copper chaperones
M. Jake Pushie et al., Biochimica et Biophysica Acta (BBA) - Bioenergetics (2011)
572. The influence of surface termination on the growth of copper clusters
Li Xiao et al., Molecular Simulation 37, 659 (2011)
573. The structure and vibrational spectra of the 2,5-dimethylpyrazine (2,5-DMP) 1:1 adduct with 2,5-dichloro-3,6-dihydroxy-p-benzoquinone (CLA)
A. Pawlukojć et al., Chemical Physics 380, 34 (2011)
574. The studies on the aromaticity of fullerenes and their holmium endohedral compounds
Bisheng Tan et al., Journal of Molecular Modeling 17, 275 (2011)
575. Theoretical Investigation of Structural and Magnetic Properties of ZnnSen (n=6-13) Nanoclusters Doped with Manganese Atoms : Theoretical Investigation of Properties of ZnnSen (n=6-13) Nanoclusters
Daoli Zhang et al., Journal of the American Ceramic Society 94, 759 (2011)
576. Theoretical Study of Hydrogen Adsorption on Ruthenium Clusters
Gui-Xian Ge et al., Journal of Cluster Science 22, 473 (2011)
577. Theoretical Study of Possible Active Site Structures in Cobalt- Polypyrrole Catalysts for Oxygen Reduction Reaction
Zheng Shi et al., The Journal of Physical Chemistry C 115, 16672 (2011)
578. Theoretical Study of the Interaction of CO on TiC(001) and Au Nanoparticles Supported on TiC(001): Probing the Nature of the Au/TiC Interface
Gian Giacomo Asara et al., The Journal of Physical Chemistry C 115, 22495 (2011)
579. Theoretical Study of the σ–π and π–π Interactions in Heteroaromatic Monocyclic Molecular Complexes of Benzene, Pyridine, and Thiophene Dimers: Implications on the Resin–Asphaltene Stability in Crude Oil
Olga Castellano et al., Energy&Fuels 25, 2526 (2011)
580. Theoretical and experimental study of structures and properties of cement paste: The nanostructural aspects of C–S–H
Priyanka A. Bhat et al., Journal of Physics and Chemistry of Solids 72, 920 (2011)
581. Theoretical investigation of CO adsorption on TM-doped (MgO)12 (TM=Ni, Pd, Pt) nanotubes
Mingxia Yang et al., Applied Surface Science 258, 1429 (2011)
582. Theoretical investigation of electronic structure and field emission properties of carbon nanotube–ZnO nanocontacts
Shengli Zhang et al., Carbon 49, 3835 (2011)
583. Theoretical investigation of formation mechanism of bipyridyl molecule on Ni(111) surface: implication for synthesis of N-doped graphene from pyridine
Hui Feng et al., Physical Chemistry Chemical Physics 13, 6053 (2011)
584. Theoretical investigation of growth, stability, and electronic properties of beaded ZnO nanoclusters
Shengli Zhang et al., Journal of Materials Chemistry 21, 16905 (2011)
585. Theoretical investigation of novel carbazole-fluorene based D-π-A conjugated organic dyes as dye-sensitizer in dye-sensitized solar cells (DSCs)
Thanisorn Yakhanthip et al., Journal of Computational Chemistry 32, 1568 (2011)
586. Theoretical investigations of the catalytic role of water in propene epoxidation on gold nanoclusters: A hydroperoxyl-mediated pathway
Chun-Ran Chang et al., Nano Research 4, 131 (2011)
587. Theoretical studies of arsenite adsorption and its oxidation mechanism on a perfect TiO2 anatase (101) surface
Zhigang Wei et al., Applied Surface Science 258, 1192 (2011)
588. Theoretical studies of the CNx nanotube with four-nitrogen divacancy (4ND) defects
Jing-xiang Zhao et al., Diamond and Related Materials 20, 36 (2011)
589. Theoretical studies on the coupling interactions in H2SO4⋯HOO˙⋯(H2O)n (n = 0–2) clusters: toward understanding the role of water molecules in the uptake of HOO˙ radical by sulfuric acid aerosols
Ping Li et al., Physical Chemistry Chemical Physics 13, 941 (2011)
590. Theoretical studies on the electron capture properties of the H2SO4⋯HOO˙ complex and its implications as an alternative source of HOOH
Ping Li et al., Physical Chemistry Chemical Physics 13, 5931 (2011)
591. Theoretical study of CO adsorption and oxidation on the gold–palladium bimetal clusters
Song-Lin Peng et al., Computational and Theoretical Chemistry 977, 62 (2011)
592. Theoretical study of phenol adsorption on the (8, 0) silicon carbide nanotube
Jing-xiang Zhao et al., Theoretical Chemistry Accounts 129, 85 (2011)
593. Theoretical study of the adsorption of DOPA-quinone and DOPA-quinone chlorides on Cu (100) surface
Shuang-Kou Chen et al., Applied Surface Science 257, 7938 (2011)
594. Theoretical study of the effect of nickel and tin doping in copper clusters
Lihua Dong et al., Synthetic Metals (2011)
595. Theoretical study on the mechanism of epoxy cured with tryptophan in the presence of 2,4,5-triphenylimidazole as a catalyst
Ahmad Motahari et al., Computational and Theoretical Chemistry 977, 168 (2011)
596. Three-dimensional network model of carbon containing only sp2-carbon bonds and boron nitride analogues
Menghao Wu et al., Chemical Communications 47, 4406 (2011)
597. Titanium-capped carbon chains as promising new hydrogen storage media
Chun-Sheng Liu et al., Physical Chemistry Chemical Physics 13, 2323 (2011)
598. Towards a custom chelator for mercury: evaluation of coordination environments by molecular modeling
Juxia Fu et al., JBIC Journal of Biological Inorganic Chemistry 16, 15 (2011)
599. Towards designing Mn4molecules with strong intramolecular exchange coupling
Anh Tuan Nguyen et al., Advances in Natural Sciences Nanoscience and Nanotechnology 2, 015011 (2011)
600. Towards ultra small noble metal nanoparticles: testing Jellium model for ligand protected copper and silver M13 core nanoparticles
Ruibin Dong et al., Physical Chemistry Chemical Physics 13, 3274 (2011)
601. Transition metal encapsulated hydrogenated silicon nanotubes: Silicon-based half-metal
Lingju Guo et al., Physics Letters A 375, 4209 (2011)
602. Tripyrrylmethane based 2D porous structure for hydrogen storage
Xiao Zhou et al., Frontiers of Physics (2011)
603. Tuning the energy barrier of water exchange reactions on Al(iii) by interaction with the single-walled carbon nanotubes
Hui Feng et al., Dalton Transactions 40, 4183 (2011)
604. Two-Level Adsorption of Ibuprofen on C60Fullerene for Transdermal Delivery: Classical Molecular Dynamics and Density Functional Theory Computations
André Hadad et al., The Journal of Physical Chemistry C 115, 24501 (2011)
605. Ultra-narrow WS2 nanoribbons encapsulated in carbon nanotubes
Zhiyong Wang et al., Journal of Materials Chemistry 21, 171 (2011)
606. Underneath the fascinations of carbon nanotubes and graphene nanoribbons
Wei-Tao Zheng et al., Energy&Environmental Science 4, 627 (2011)
607. Use of π–π forces to steer the assembly of chromone derivatives into hydrogen bonded supramolecular layers: crystal structures and Hirshfeld surface analyses
Saikat Kumar Seth et al., CrystEngComm 13, 4528 (2011)
608. Vanadyl(IV) complexes of 4-alkoxy substituted [N,O]donor salicylaldimine Schiff bases derived from chloro-/nitro-aniline: synthesis, mesomorphism, and DFT study
Chira R. Bhattacharjee et al., Journal of Coordination Chemistry 64, 2746 (2011)
609. Vibrational and thermodynamic properties and molecular motions in the incommensurate crystal of morpholinium tetrafluoroborate studied by 1H NMR
M. Owczarek et al., Chemical Physics 381, 11 (2011)
610. Water oxidation on N-Doped TiO2 nanotube arrays
Qin Xie et al., International Journal of Quantum Chemistry, n/a (2011)
611. Water splitting on TiO2 nanotube arrays
Qiang-qiang Meng et al., Catalysis Today 165, 145 (2011)
612. What is the best density functional to describe water clusters: evaluation of widely used density functionals with various basis sets for (H2O)n(n = 1–10)
Fengyu Li et al., Theoretical Chemistry Accounts 130, 341 (2011)
613. Why is the crystal shape of TATB is so similar to its molecular shape? Understanding by only its root molecule
Chaoyang Zhang et al., Journal of Molecular Modeling (2011)
614. trans-FeII(H)2(diphosphine)(diamine) complexes as alternative catalysts for the asymmetric hydrogenation of ketones? A DFT study
Hsin-Yi Tiffany Chen et al., Dalton Transactions 40, 402 (2011)
615. trans-FeII(H)2(diphosphine)(diamine) complexes as alternative catalysts for the asymmetric hydrogenation of ketones? A DFT study
Hsin-Yi Tiffany Chen et al., Dalton Transactions 40, 402 (2011)
616. van der Waals potential barrier for cobaltocene encapsulation into single-walled carbon nanotubes: classical molecular dynamics andab initiostudy
David L. Azevedo et al., Molecular Simulation 37, 746 (2011)
617. Band gap engineering of wurtzite and zinc-blende GaN/AlN superlattices from first principles
X. Y. Cui et al., J. Appl. Phys. 108, 103701 (2010)JAPIAU000108000010103701000001
618. Structure dependent quantum confinement effect in hydrogen-terminated nanodiamond clusters
Jun Jiang et al., J. Appl. Phys. 108, 094303 (2010)JAPIAU000108000009094303000001
619. Reaction mechanism of CO oxidation on Cu2O(111): A density functional study
Bao-Zhen Sun et al., J. Chem. Phys. 133, 154502 (2010)JCPSA6000133000015154502000001
620. Chemical Degradation Mechanism of Model Compound, CF3(CF2)3O(CF2)2OCF2SO3H, of PFSA Polymer by Attack of Hydroxyl Radical in PEMFCs
Takayoshi Ishimoto et al., J. Electrochem. Soc. 157, B1305 (2010)JESOAN0001570000090B1305000001
621. Charge-injection induced magnetism and half metallicity in single-layer hexagonal group III/V (BN, BP, AlN, AlP) systems
Menghao Wu et al., Appl. Phys. Lett. 97, 093109 (2010)APPLAB000097000009093109000001
622. Electrical field induced direct-to-indirect bandgap transition in ZnO nanowires
S. Li et al., J. Appl. Phys. 108, 024302 (2010)JAPIAU000108000002024302000001
623. Sc-coated Si@Al12 as high-capacity hydrogen storage medium
Q. L. Lu et al., J. Chem. Phys. 132, 224308 (2010)JCPSA6000132000022224308000001
624. Uniaxial strain modulated band gap of ZnO nanostructures
S. Li et al., Appl. Phys. Lett. 96, 213101 (2010)APPLAB000096000021213101000001
625. Structures of neutral and anionic Au16 clusters revisited
Gang Chen et al., J. Chem. Phys. 132, 194306 (2010)JCPSA6000132000019194306000001
626. Large thermoelectric figure of merit in Si1−xGex nanowires
Lihong Shi et al., Appl. Phys. Lett. 96, 173108 (2010)APPLAB000096000017173108000001
627. An ultrastable platform for the study of single-atom chains
D. T. Smith et al., J. Appl. Phys. 107, 084307 (2010)JAPIAU000107000008084307000001
628. Phase stability of carbon clathrates at high pressure
Jian-Tao Wang et al., J. Appl. Phys. 107, 063507 (2010)JAPIAU000107000006063507000001
629. Impact of ligands on CO2 adsorption in metal-organic frameworks: First principles study of the interaction of CO2 with functionalized benzenes. II. Effect of polar and acidic substituents
Antonio Torrisi et al., J. Chem. Phys. 132, 044705 (2010)JCPSA6000132000004044705000001
630. Stuffed fullerenelike boron carbide nanoclusters
Dasari L. V. K. Prasad et al., Appl. Phys. Lett. 96, 023108 (2010)APPLAB000096000002023108000001
631. 1H and 15N chemical shifts of adsorbed acetonitrile as measures to probe the Brønsted acid strength of solid acids: A DFT study
Delian Yi et al., Journal of Molecular Catalysis A Chemical 326, 88 (2010)
632. : A First-Principle Study of Oxonium Ylide Mechanism over HSAPO-34 Zeolite
Yangdong WANG et al., CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) 31, 33 (2010)

633. Patrick M. Hakey et al., IEEE Sensors Journal 10, 478 (2010)
634. 2Adsorption on NiFeB2/TiO2Surface]]>: Density Functional Theory Study of CO and O2Adsorption on NiFeB2/TiO2Surface
Qingsong ZENG et al., CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) 31, 423 (2010)

635. Shan Sheng Yu et al., IEEE Transactions on Nanotechnology 9, 78 (2010)

636. Shan Sheng Yu et al., IEEE Transactions on Nanotechnology 9, 243 (2010)
637. A DFT Study of the Energetical and Structural Landscape of the Tetrahedral to Square-Planar Conversion of Tetrahalide Complexes of Copper(II)
Mihail Atanasov et al., Zeitschrift für anorganische und allgemeine Chemie 636, 1740 (2010)
638. A DFT study on poly(lactic acid) polymorphs
Ting Ting Lin et al., Polymer 51, 2779 (2010)
639. A Density Functional Study of Atomic Carbon Adsorption on δ-Pu(111) Surface
Wei Hong-Yuan et al., Chinese Physics Letters 27, 097102 (2010)
640. A Metal-Organic Framework as an Electrocatalyst for Ethanol Oxidation
Lifen Yang et al., Angewandte Chemie 122, 5476 (2010)
641. A Metal-Organic Framework as an Electrocatalyst for Ethanol Oxidation
Lifen Yang et al., Angewandte Chemie International Edition 49, 5348 (2010)
642. A Systemic DFT Study on Several 5d-Electron Element Dimers: Hf2, Ta2, Re2, W2, and Hg2
Xiyuan Sun et al., Journal of Cluster Science 21, 619 (2010)
643. A Theoretical Study on Initial Processes of Li-Ion Transport at the Electrolyte/Cathode Interface: A Quantum Chemical Molecular Dynamics Approach
Tomaru Ogawa et al., Japanese Journal of Applied Physics 49, 04DP11 (2010)
644. A computational DFT analysis of OH chemisorption on catalytic Pt(111) nanoparticles
Cheng-Xian Lin et al., Journal of Nanoparticle Research 12, 865 (2010)
645. A computational investigation of boron-doped chromium and chromium clusters by density functional theory
GuiXian Ge et al., Science China Physics Mechanics and Astronomy 53, 812 (2010)
646. A density functional theory study of CO2 and N2 adsorption on aluminium nitride single walled nanotubes
Yan Jiao et al., Journal of Materials Chemistry 20, 10426 (2010)
647. A density functional theory study of the one-dimensional alane
Yan-Hong Cui et al., Nanotechnology 21, 025702 (2010)
648. A density functional theory study on the interaction of hydrogen molecule with MOF-177
Ganga P. Dangi et al., Molecular Simulation 36, 373 (2010)
649. A density-functional theory study of electrochemical adsorption of sulfuric acid anions on Pt(111)
Juan A. Santana et al., Physical Chemistry Chemical Physics 12, 9526 (2010)
650. A density-functional theory study of electrochemical adsorption of sulfuric acid anions on Pt(111)
Juan A. Santana et al., Physical Chemistry Chemical Physics 12, 9526 (2010)
651. A new Fe–He pair potential
N. Gao et al., Journal of Nuclear Materials 400, 240 (2010)
652. A novel mechanism for spectator CO-mediated reaction with unique cis-(NO)2 dimer on a Co2+-dimer/γ-Al2O3(110) model catalyst: Density functional theory calculations
Toshiaki Taniike et al., Catalysis Today 154, 118 (2010)
653. A study of the inhibition of iron corrosion in HCl solutions by some amino acids
Mohammed A. Amin et al., Corrosion Science 52, 1684 (2010)
654. Ab initioinvestigations of the charge transport properties of endohedralM@C20(M= Na and K) metallofullerenes
Yi-Peng An et al., Chinese Physics B 19, 113402 (2010)
655. Accuracy of the microsolvation–continuum approach in computing the pKa and the free energies of formation of phosphate species in aqueous solution
Emilia Tang et al., Physical Chemistry Chemical Physics 12, 13804 (2010)
656. Adsorption of CO on gas phase and zeolite supported gold monomers: A computational study
Ajanta Deka et al., Chemical Physics Letters 490, 184 (2010)
657. Adsorption of CO on oxygen preadsorbed neutral and charged gas phase Pd4clusters: A density functional study
Bulumoni Kalita et al., Journal of Computational Chemistry, NA (2010)
658. Advances in computational studies of energy materials
C. R. A. Catlow et al., Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 368, 3379 (2010)
659. Aggregation Behavior of Metal-Ethylene Complexes and Its Effect on Hydrogen Storage Capacity
Wang Xiao-Xiong et al., Chinese Physics Letters 27, 026803 (2010)
660. All-electron relativistic calculations on hydrogen atom adsorption onto small copper clusters
Xiang-jun Kuang et al., Transition Metal Chemistry 35, 841 (2010)
661. An Ab Initio Molecular Dynamics Study of Bioactive Phosphate Glasses
Emilia Tang et al., Advanced Engineering Materials 12, B331 (2010)
662. An Elucidation of the Interaction Between Pt Particles and CeO2 Surfaces Using Tight-Binding Quantum Chemistry Method
S. Jung et al., Topics in Catalysis 53, 700 (2010)
663. An approach based on Density Functional Theory (DFT) calculations to assess the Candida antarctica lipase B selectivity in rutin, isoquercitrin and quercetin acetylation
Eduardo B. De Oliveira et al., Journal of Molecular Catalysis B Enzymatic 66, 325 (2010)
664. Anticancer activity of nucleoside analogues: A density functional theory based QSAR study
Pubalee Sarmah et al., Journal of Molecular Modeling 16, 411 (2010)
665. Au@Sin: Growth behavior, stability and electronic structure
Jing Wang et al., Physics Letters A 374, 2736 (2010)
666. Boron fullerenes with 32–56 atoms: Irregular cage configurations and electronic properties
Lu Wang et al., Chemical Physics Letters 501, 16 (2010)
667. COSMO-RS: An Alternative to Simulation for Calculating Thermodynamic Properties of Liquid Mixtures
Andreas Klamt et al., Annual Review of Chemical and Biomolecular Engineering 1, 101 (2010)
668. Charge transport and luminescent properties of C6F5Cu(py) and their relationships with cuprophilic interactions: a density functional theory investigation
Fei Yu et al., Theoretical Chemistry Accounts 127, 735 (2010)
669. Chemical functionalization of pyridine-like and porphyrin-like nitrogen-doped carbon (CNx) nanotubes with transition metal (TM) atoms: a theoretical study
Yan Shang et al., Theoretical Chemistry Accounts 127, 727 (2010)
670. Comparative DFT study of structure and magnetism of TMnOm (TM = Sc–Mn, n = 1–2, m = 1–6) Clusters
Yanbiao Wang et al., Physical Chemistry Chemical Physics 12, 2471 (2010)
671. Comparison study of several numerical integration schemes used in calculations of density functional theory,
Hong Gong-Yi et al., Chinese Journal of Chemistry 14, 289 (2010)
672. Compensation mechanism in N-doped ZnO nanowires
Jingyun Gao et al., Nanotechnology 21, 245703 (2010)
673. Continuously tunable band gap in GaN/AlN (0001) superlattices via built-in electric field
X. Y. Cui et al., Physical Review B 81, 155301 (2010)
674. Coordination polymer based on cyano: Synthesis, crystal structure, and fluorescence
Zhen-Lan Fang et al., Journal of Solid State Chemistry 183, 1615 (2010)
675. Correlation of the applied electrical field and CO adsorption/desorption behavior on Al-doped graphene
Z.M. Ao et al., Solid State Communications 150, 680 (2010)
676. Corrosion control of copper in nitric acid solutions using some amino acids – A combined experimental and theoretical study
K.F. Khaled, Corrosion Science 52, 3225 (2010)
677. Coupled effects of size and uniaxial force on phase transitions in copper nanowires
Jianwei Zhu et al., Nanotechnology 21, 185703 (2010)
678. Coverage Effects on the Palladium-Catalyzed Synthesis of Vinyl Acetate: Comparison between Theory and Experiment
Florencia Calaza et al., Journal of the American Chemical Society 132, 2202 (2010)
679. Coverage and charge-state dependent adsorption of carbon monoxide on the zinc oxide (0001) surface
M. Lyle et al., Physical Review B 82, 165401 (2010)
680. Crystal structure and electronic properties of two nimesulide derivatives: A combined X-ray powder diffraction and quantum mechanical study
Abir Bhattacharya et al., Chemical Physics Letters 493, 151 (2010)
681. Deformation guided unzipping of nanotubes: A first-principles study
Xiaoxiong Wang, Physics Letters A 374, 4894 (2010)
682. Dehydrogenation of methanol on Pd(100): comparison with the results of Pd(111)
Ruibin Jiang et al., Physical Chemistry Chemical Physics 12, 7794 (2010)
683. Density Functional Studies of the CF Bond Activation of CF3 Radical by Bare Co+
Dong-Ju Zhang et al., Chinese Journal of Chemistry 19, 938 (2010)
684. Density functional calculations on the geometric structure and properties of the 3d transition metal atom doped endohedral fullereneM@C20F20(M= Sc–Ni)
Tang Chun-Mei et al., Chinese Physics B 19, 033604 (2010)
685. Density functional study of oxygen on Cu(100) and Cu(110) surfaces
X. Duan et al., Physical Review B 81, 075430 (2010)
686. Density functional theory study of clean, hydrated, and defective alumina(11[over ¯]02)surfaces
Sara E. Mason et al., Physical Review B 81, 125423 (2010)
687. Density-functional investigation of 3d, 4d, 5d impurity doped Au6clusters
Zhang Meng et al., Chinese Physics B 19, 043103 (2010)
688. Density-functional study of SinCn(n = 10–15) clusters
B. Song et al., The European Physical Journal D 59, 399 (2010)
689. Desulfurization Reactions on Surfaces of Metal Carbides: Photoemission and Density–Functional Studies
José A. Rodriguez et al., Topics in Catalysis 53, 393 (2010)
690. Diffusion and coalescence of vacancies and interstitials in graphite: A first-principles study
Hongyu Zhang et al., Diamond and Related Materials 19, 1240 (2010)
691. Dissociation of methane on the surface of charged defective carbon nanotubes
Z.H. Guo et al., Physics Letters A 374, 1534 (2010)
692. Dye Chemosensing Effect and Characterization Based on Hydroxyl Anthracene and Naphthalene Moiety
Young-Sung Kim et al., Molecular Crystals and Liquid Crystals 519, 90 (2010)
693. D–π–A solvatochromic charge transfer dyes containing a 2-cyanomethylene-3-cyano-4,5,5-trimethyl-2,5-dihydrofuran acceptor
Sung-Hoon Kim et al., Dyes and Pigments 84, 169 (2010)
694. Effect of intrinsic vacancies on the ferromagnetism of V-doped ZnO based on first-principles calculation
Wei Yu et al., physica status solidi (b) 247, 2185 (2010)
695. Effects of alkali metal adsorption on the structural and field emission properties of graphene
L. Qiao et al., Diamond and Related Materials 19, 1377 (2010)
696. Effects of ion bombardment on a two-dimensional target: Atomistic simulations of graphene irradiation
O. Lehtinen et al., Physical Review B 81, 153401 (2010)
697. Effects of vacuum and calcination temperature on the structure, texture, reactivity, and selectivity of alumina: Experimental and DFT studies
Hossein A. Dabbagh et al., Journal of Molecular Catalysis A Chemical 326, 55 (2010)
698. Electronic Structures of S-Doped Capped C-SWNT from First Principles Study
L. Wang et al., Nanoscale Research Letters 5, 1027 (2010)
699. Electronic properties of a silicon carbide nanotube under uniaxial tensile strain: a density function theory study
Hui-Lung Chen et al., Journal of Nanoparticle Research 12, 2919 (2010)
700. Electronic structure of Eu–C70fullerides
Peng Wang et al., Journal of Physics Condensed Matter 22, 175504 (2010)
701. Embedded ribbons of graphene allotropes: an extended defect perspective
David J Appelhans et al., New Journal of Physics 12, 125006 (2010)
702. Experimental study on cross-reactivity of α-arbutin toward p-phenylenediamine and hydroquinone in guinea pigs : Cross-reactivity of α-arbutin
Kenji TO-O et al., The Journal of Dermatology 37, 455 (2010)
703. Explanation of the Adsorption of Polar Vapors in the Highly Flexible Metal Organic Framework MIL-53(Cr)
Sandrine Bourrelly et al., Journal of the American Chemical Society 132, 9488 (2010)
704. Facile Electrochemical Preparation of Ag Nanothorns and Their Growth Mechanism
Yi-Min Fang et al., Chemistry - A European Journal 16, 6766 (2010)
705. First Principles Study of Adsorption and Reaction of CO on SrTiO3(100) Surface: the Role of Surface Oxygen Vacancies
Yun Jiang-Ni et al., Chinese Physics Letters 27, 017101 (2010)
706. First principle calculations of yttrium-doped palladium clusters
Wei Su et al., Computer Physics Communications 181, 726 (2010)
707. First principle study towards the influence of Cd2+ on the morphology of sodium chloride
Ajeet Singh et al., Journal of Molecular Graphics and Modelling 28, 413 (2010)
708. First principles studies on the interaction of O2 with X@Al12 (X = Al−, P+, C, Si) clusters
QI Liang Lu et al., Journal of Computational Chemistry 31, 2804 (2010)
709. First principles study on the electronic structure and effect of vanadium doping of BN nanowires
K.H. He et al., Solid State Communications 150, 701 (2010)
710. First-principle Study of AunSc (n= 2–13) Clusters
Gui-xian Ge et al., Chinese Journal of Chemical Physics 23, 416 (2010)
711. First-principles Study of Single Tin-phthalocyanine Molecule on Ag(111) Surface
Hui-li Fan et al., Chinese Journal of Chemical Physics 23, 565 (2010)
712. First-principles investigation of the interaction of gold and palladium with armchair carbon nanotube
Francesco Buonocore, Molecular Simulation 36, 729 (2010)
713. First-principles studies of HF molecule adsorption on intrinsic graphene and Al-doped graphene
Yuanyuan Sun et al., Solid State Communications 150, 1906 (2010)
714. First-principles studies on the thermal decomposition behavior of FOX-7
Zhaoyang Zheng et al., High Pressure Research 30, 301 (2010)
715. First-principles study of structural, electronic and vibrational properties of aluminum-doped silica nanotubes
Shengli Zhang et al., Chemical Physics Letters 498, 172 (2010)
716. First-principles study of the formation mechanisms of nitrogen molecule in annealed ZnO
Jingyun Gao et al., Physics Letters A 374, 3546 (2010)
717. First-principles study of the hexahalogenotechnetate(IV) ions [X=Cl, Br]
Philippe F. Weck et al., Chemical Physics Letters 487, 190 (2010)
718. First-principles study of transport properties of endohedral Li@C20 metallofullerene
Yi-Peng An et al., Current Applied Physics 10, 260 (2010)
719. From the Cover: Electric field enhanced hydrogen storage on polarizable materials substrates
J. Zhou et al., Proceedings of the National Academy of Sciences 107, 2801 (2010)
720. Fully Relativistic Full-Potential Calculations of Magnetic Moments in Uranium Monochalcogenides with the Dirac Current
Shugo Suzuki et al., Journal of the Physical Society of Japan 79, 074703 (2010)
721. Fundamental studies of methanol synthesis from CO2 hydrogenation on Cu(111), Cu clusters, and Cu/ZnO(0001̄)
Yixiong Yang et al., Physical Chemistry Chemical Physics 12, 9909 (2010)
722. Fundamental studies of methanol synthesis from CO2 hydrogenation on Cu(111), Cu clusters, and Cu/ZnO(0001̄)
Yixiong Yang et al., Physical Chemistry Chemical Physics 12, 9909 (2010)
723. Geometrical structures and vibrational spectroscopy of medium-sized neutral Aun () clusters
Aping Yang et al., Physics Letters A 374, 4506 (2010)
724. Geometrical, energetic and electronic properties of Aun–(C3H6O)mcomplexes (n= 3, 5,mn): A density functional theory study
Li Ying-Chun et al., Chinese Physics B 19, 083602 (2010)
725. Geranyl Derivatives of Isoquinoline Alkaloids Show Increased Biological Activities
Kinuko Iwasa et al., HETEROCYCLES 81, 1193 (2010)
726. Gold Microplates with Well-Defined Shapes
Caixia Kan et al., Small 6, 1768 (2010)
727. Graphene nanoengineering and the inverse Stone-Thrower-Wales defect
Mark T. Lusk et al., Physical Review B 81, 155444 (2010)
728. High-capacity hydrogen storage in Al-adsorbed graphene
Z. M. Ao et al., Physical Review B 81, 205406 (2010)
729. High-pressure polymorphism in salicylamide
Russell D. L. Johnstone et al., CrystEngComm 12, 1065 (2010)
730. Hydrogen storage inside a toroidal carbon nanostructure C120: Density functional theory computer simulation
A. Cruz-Torres et al., International Journal of Quantum Chemistry, n/a (2010)
731. Hydrogen-Bonding Induced Cooperative Effect on the Energy Transfer in Helical Polynorbornenes Appended with Porphyrin-Containing Amidic Alanine Linkers
Zhi-Chang Liu et al., Chemistry - An Asian Journal, NA (2010)
732. Hydrogenation Reactions on Au/TiC(001): Effects of AuC Interactions on the Dissociation of H2
Elizabeth Florez et al., ChemCatChem 2, 1219 (2010)
733. Insights into the local electronic structure of semiconducting boron carbides in the vicinity of transition metal dopants
Guangfu Luo et al., Materials Science and Engineering B 175, 1 (2010)
734. Ionochromism of Crystal Violet Lactone triggered by metal cations
Sheng Wang et al., Fibers and Polymers 11, 1198 (2010)
735. Ligand Size Effect on PdLnOxidative Addition with Aryl Bromide: A DFT Study
Wen-jing Sun et al., Chinese Journal of Chemical Physics 23, 175 (2010)
736. Linear scaling electronic structure calculations with numerical atomic basis set
Honghui Shang et al., International Reviews in Physical Chemistry 29, 665 (2010)
737. Local structure relaxation, quantum trap depression, and valence charge polarization induced by the shorter-and-stronger bonds between under-coordinated atoms in gold nanostructures
Xi Zhang et al., Nanoscale 2, 412 (2010)
738. Lowest-energy structures of cationic (m=1–12) clusters from first-principles simulated annealing
Tao Xue et al., Chemical Physics Letters 485, 26 (2010)
739. Magnetic silicon fullerene
Jing Wang et al., Physical Chemistry Chemical Physics 12, 11428 (2010)
740. Magnetic silicon fullerene
Jing Wang et al., Physical Chemistry Chemical Physics 12, 11428 (2010)
741. Mechanical and electronic properties of ultrathin nanodiamonds under uniaxial compressions
Xue Jiang et al., Diamond and Related Materials 19, 21 (2010)
742. Metal induced amino acid adsorption on nanotubes
Chia M. Chang et al., Thin Solid Films 518, 2070 (2010)
743. Metal-organic extended 2D structures: Fe-PTCDA on Au(111)
Lucía Álvarez et al., Nanotechnology 21, 305703 (2010)
744. Microstructural evolution of irradiated tungsten: Ab initio parameterisation of an OKMC model
C.S. Becquart et al., Journal of Nuclear Materials 403, 75 (2010)
745. Mixed Low-Dimensional Nanomaterial: 2D Ultranarrow MoS2Inorganic Nanoribbons Encapsulated in Quasi-1D Carbon Nanotubes
Zhiyong Wang et al., Journal of the American Chemical Society 132, 13840 (2010)
746. Modified cassava starches as corrosion inhibitors of carbon steel: An electrochemical and morphological approach
Marisela Bello et al., Carbohydrate Polymers 82, 561 (2010)
747. Molecular Design And Properties Prediction Of Cyclotetramethylene Tetranitramine (Hmx) Derivatives With Amido Groups
B. Tan et al., Journal of Structural Chemistry 51, 616 (2010)
748. Molecular modeling study of binding site selectivity of TQMP to G-quadruplex DNA
Li Aixiao et al., European Journal of Medicinal Chemistry 45, 983 (2010)
749. Molecular simulation of hydrogen adsorption in metal-organic frameworks
Michael Fischer et al., Colloids and Surfaces A Physicochemical and Engineering Aspects 357, 35 (2010)
750. Most stable structures of polyhydroxylated endohedral metallofullerene Gd@C82(OH)x (x=1–24) from density function theory
Junfeng Zhang et al., Chemical Physics Letters 492, 68 (2010)
751. NC unit trapped by fullerenes: a density functional theory study on Sc3NC@C2n (2n = 68, 78 and 80)
Peng Jin et al., Physical Chemistry Chemical Physics 12, 12442 (2010)
752. Nanoscale surface study and reactions mechanism of 2-butanol over the γ-alumina (100) surface and nanochannel: A DFT study
Hossein A. Dabbagh et al., Journal of Molecular Catalysis A Chemical 333, 54 (2010)
753. New Microporous Materials for Acetylene Storage and C2H2/CO2 Separation: Insights from Molecular Simulations
Michael Fischer et al., ChemPhysChem 11, 2220 (2010)
754. New hybrid inorganic–organic polymer electrolytes based on Zr(O(CH2)3CH3)4, glycerol and EMIm-TFSI ionic liquid
Malathi Jeyapandian et al., Journal of Power Sources 195, 341 (2010)
755. Nitrogen vacancy and ferromagnetism in Cr-doped GaN: First-principles calculations
Yanlu Li et al., Journal of Solid State Chemistry 183, 2662 (2010)
756. Nitrogen-doped carbon nanotubes functionalized by transition metal atoms: a density functional study
Hui Feng et al., Journal of Materials Chemistry 20, 1702 (2010)
757. Nitrogen-doped carbon nanotubes functionalized by transition metal atoms: a density functional study
Hui Feng et al., Journal of Materials Chemistry 20, 1702 (2010)
758. Novel photoluminescent hemi-disclike liquid crystalline Zn(II) complexes of [N2O2]donor 4-alkoxy substituted salicyldimine Schiff base with aromatic spacer
Chira R. Bhattacharjee et al., Polyhedron 29, 3089 (2010)
759. On the corrosion inhibition and adsorption behaviour of some benzotriazole derivatives during copper corrosion in nitric acid solutions: a combined experimental and theoretical study
K. F. Khaled et al., Journal of Applied Electrochemistry 40, 601 (2010)
760. Optical, Mechanical, and Opto-Mechanical Switching of Anchored Dithioazobenzene Bridges
Robert Turanský et al., ChemPhysChem 11, 345 (2010)
761. Orientation of the Azobenzene Spacer of Carboxylic Methyl Ester Gemini Surfactants in Langmuir Monolayer
Binglei Song et al., Chinese Journal of Chemistry 28, 189 (2010)
762. Orientation-selective unzipping of carbon nanotubes
Hongyu Zhang et al., Physical Chemistry Chemical Physics 12, 13674 (2010)
763. Pentagon-Fused Hollow Fullerene in C78Family Retrieved by Chlorination
Yuan-Zhi Tan et al., Journal of the American Chemical Society 132, 12648 (2010)
764. Peptides-assisted charge transfers in proteins: relay mechanism and its controllability
Yuxiang Bu, Frontiers of Chemistry in China 5, 309 (2010)
765. Planar Tetracoordinate Carbon Strips in Edge Decorated Graphene Nanoribbon
Menghao Wu et al., Journal of the American Chemical Society 132, 5554 (2010)
766. Prediction of Glass-Forming Compositions in Metallic Systems: Copper-Based Bulk Metallic Glasses in the Cu-Mg-Ca System
Kevin J. Laws et al., Metallurgical and Materials Transactions A 41, 1699 (2010)
767. Prediction of vapor-liquid equilibrium for polymer solutions based on the COSMO-SAC model
Li Yang et al., AIChE Journal 56, 2687 (2010)
768. Probing the Structural Evolution of Medium-Sized Gold Clusters: Aun(n= 27−35)
Nan Shao et al., Journal of the American Chemical Society 132, 6596 (2010)
769. Probing the influence of electronic effects of organic additives on the morphology of sodium chloride crystals: a combined experimental and computational study
Ajeet Singh et al., CrystEngComm 12, 4168 (2010)
770. Quantitative structure–reactivity modeling of copper-catalyzed atom transfer radical polymerization
Fabio di Lena et al., Polymer Chemistry 1, 922 (2010)
771. Quantum chemical formulation of high-T_{c} superconductivity applied to α-FeSe
Itai Panas, Physical Review B 82, 064508 (2010)
772. Quantum chemical modeling of the epoxidation with hydrogen peroxide catalyzed by Mn(III): Mechanistic insight
Shaodong Zhou et al., Chemical Physics Letters 488, 44 (2010)
773. Remarkably Efficient Photocurrent Generation Based on a [60]Fullerene-Triosmium Cluster/Zn-Porphyrin/Boron-Dipyrrin Triad SAM
Chang Yeon Lee et al., Chemistry - A European Journal, NA (2010)
774. Research on the crosslinking mechanism of polyacrylamide/resol using molecular simulation and X-ray photoelectron spectroscopy
Tao Ni et al., Polymer Journal 42, 357 (2010)
775. Reversible photoswitching between nitrito-N and nitrito-O isomers in trans-[Ru(py)4(NO2)2]
Dominik Schaniel et al., Physical Chemistry Chemical Physics 12, 6171 (2010)
776. Rhodium atoms confined in boron nitride nanotubes: Density functional calculations
Qi Chen et al., EPL (Europhysics Letters) 90, 47003 (2010)
777. Room-temperature giant magnetoresistance over one billion percent in a bare graphene nanoribbon device
Rui Qin et al., Physical Review B 81, 233403 (2010)
778. Selection of single-walled carbon nanotubes according to both their diameter and chirality via nanotweezers
Jing Zhou et al., Nano Research 3, 296 (2010)
779. Simple Combustion Production and Characterization of Octahydro[60]fullerene with a Non-IPR C60Cage
Qun-Hong Weng et al., Journal of the American Chemical Society 132, 15093 (2010)
780. Spin Divergence Induced by Exohedral Modification: ESR Study of Sc3C2@C80Fulleropyrrolidine
Taishan Wang et al., Angewandte Chemie 122, 1830 (2010)
781. Spin Divergence Induced by Exohedral Modification: ESR Study of Sc3C2@C80Fulleropyrrolidine
Taishan Wang et al., Angewandte Chemie International Edition 49, 1786 (2010)
782. Spin density studies onp-O_{2}NC_{6}F_{4}CNSSN: A heavyp-block organic ferromagnet
J. Luzon et al., Physical Review B 81, 144429 (2010)
783. Stability of small Ni–Ti bimetallic clusters studied by density functional theory
Chen Zhen-Gang et al., Chinese Physics B 19, 043102 (2010)
784. States and migration of an excess electron in a pyridinium-based, room-temperature ionic liquid: an ab initio molecular dynamics simulation exploration
Zhiping Wang et al., Physical Chemistry Chemical Physics 12, 1854 (2010)
785. Step-Mediated Anisotropic Adsorption and Condensation oftert-Butylamine on Cu(111)
Yumin Chen et al., ChemPhysChem 11, 379 (2010)
786. Structural and electronic properties of CenO2n (n=1–5) nanoparticles: A computational study
Hui-Lung Chen et al., Journal of Molecular Structure 963, 2 (2010)
787. Structural changes during the formation of gold single-atom chains: Stability criteria and electronic structure
F. Tavazza et al., Physical Review B 81, 235424 (2010)
788. Structural evolution of Aun () clusters: Lowest-lying structures and relativistic effects
Hui-Yan Zhao et al., Physics Letters A 374, 1033 (2010)
789. Structural stability and electronic property of C68X4 (X=H, F, and Cl) fullerene compounds
Shu-Wei Tang et al., Journal of Molecular Graphics and Modelling 28, 891 (2010)
790. Structural, electronic, and optical properties of medium-sized Lin clusters (n=20, 30, 40, 50) by density functional theory
Zhao Guo et al., Physica E Low-dimensional Systems and Nanostructures 42, 1755 (2010)
791. Structure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functional
Raffaella Demichelis et al., Journal of Materials Chemistry 20, 10417 (2010)
792. Structure, electronic and magnetic properties of Cr-doped (ZnS)12 clusters: A first-principles study
Hongxia Chen et al., Physics Letters A 374, 4133 (2010)
793. Structures and electronic properties of M@Au6 (M=Al, Si, P, S, Cl, Ar) clusters: a density functional theory investigation
M. Zhang et al., The European Physical Journal D 58, 117 (2010)
794. Structures and electronic properties of Mo2nNn(n=1−5): a density functional study
Hang Chen et al., Chinese Physics B 19, 123601 (2010)
795. Structures and electronic properties of stoichiometric hydrogenatedaluminum clusters
C. H. Yao et al., The European Physical Journal D (2010)
796. Structures of Pbn(n= 21–30) clusters from first-principles calculations
Xiao-Ping Li et al., Journal of Physics Condensed Matter 22, 465501 (2010)
797. Studies on the coordination chemistry of methylated xanthines and their imidazolium salts. Part 1: benzyl derivatives
Vanessa R. Landaeta et al., Transition Metal Chemistry 35, 165 (2010)
798. Superelasticity of Carbon Nanocoils from Atomistic Quantum Simulations
Li Zhao Liu et al., Nanoscale Research Letters 5, 478 (2010)
799. Surface relaxation and oxygen adsorption behavior of different SiC polytypes: a first-principles study
Junjie Wang et al., Journal of Physics Condensed Matter 22, 265003 (2010)
800. Switching of functionalized azobenzene suspended between gold tips by mechanochemical, photochemical, and opto-mechanical means
Robert Turanský et al., Physical Chemistry Chemical Physics 12, 13922 (2010)
801. Synthesis of Single-Crystalline Silicon Nitride (α-Si3N4) Nanowires with Controlled Diameters by Nitriding Cryomilled Nanocrystalline Silicon Powder
Fei Chen et al., MRS Proceedings 1279, 21 (2010)
802. Testing validity of the Tafel extrapolation method for monitoring corrosion of cold rolled steel in HCl solutions – Experimental and theoretical studies
Mohammed A. Amin et al., Corrosion Science 52, 140 (2010)
803. The changes in the geometrical, electronic and magnetic properties of titanium clusters as one titanium atom is substituted by boron
Jiguang Du et al., Journal of Physics B Atomic Molecular and Optical Physics 43, 205103 (2010)
804. The density functional calculations of clusters ()
Jian-Ning Ding et al., Physics Letters A 374, 842 (2010)
805. The density functional calculations on the structural and electronic properties of the endohedral fullerene dimer (N2@C60)2
Hong Gao et al., Chinese Physics B 19, 113602 (2010)
806. The local structure of transition metal doped semiconducting boron carbides
Jing Liu et al., Journal of Physics D Applied Physics 43, 085403 (2010)
807. The maximum number of carbonyl groups around an Ru6C polyhedral cluster: hexanuclear ruthenium carbonyl carbides
Chunjiao Li et al., Dalton Transactions 39, 10697 (2010)
808. The point-defect of carbon nanotubes anchoring Au nanoparticles
Yong-An Lv et al., Physica E Low-dimensional Systems and Nanostructures 42, 1746 (2010)
809. The rate-limiting step in the thermal oxidation of silicon carbide
Junjie Wang et al., Scripta Materialia 62, 654 (2010)
810. The stability, frontier orbitals, bond character, and static linear polarizability of the fluorinated fullerene H20@C80F60
Tang Chun-Mei et al., Chinese Physics B 19, 033603 (2010)
811. The structures, binding energies and magnetic moments of Cr–C clusters
Qing-Min Ma et al., Solid State Communications 150, 1439 (2010)
812. Theoretical investigation of an energetic fullerene derivative
Bisheng Tan et al., Journal of Computational Chemistry, n/a (2010)
813. Theoretical predictions of wurtzite III-nitride nano-materials properties
Grégory Guisbiers et al., Physical Chemistry Chemical Physics 12, 7203 (2010)
814. Theoretical studies of chemisorption of NO2 molecules on SiC nanotube
Bo Xiao et al., Surface Science 604, 1882 (2010)
815. Theoretical studies on reaction mechanism of H2 with COS
Riguang Zhang et al., Journal of Molecular Modeling 16, 1911 (2010)
816. Theoretical study of noncovalent functionalization of BN nanotubes by various aromatic molecules
Jing-xiang Zhao et al., Diamond and Related Materials 19, 1073 (2010)
817. Theoretical study of small Mo clusters and molecular nitrogen adsorption on Mo clusters
Lei Xue-Ling, Chinese Physics B 19, 107103 (2010)
818. Theoretical study on a new kind of thienyl-functionalized polysilane
Yunqiao Ding et al., Structural Chemistry 21, 1263 (2010)
819. Theoretical study on phthalocyanine, pyrazinoporphyrazine and their complexation with Mg2+and Zn2+
A. Lee et al., Molecular Simulation 36, 192 (2010)
820. Theoretical study on pyrazinamide adsorption onto covalently functionalized (5,5) metallic single-walled carbon nanotube
Nabanita Saikia et al., Chemical Physics Letters 500, 65 (2010)
821. Thermo- and Acid/base-induced Spectral Switching of a Poly(N-isopropylacrylamide) Copolymer Containing Benzopyran-based D-&#x03C0;-A type Dye Units
Eun-Mi Lee et al., Textile Coloration and Finishing 22, 181 (2010)
822. Time dependent density functional theory with DMol3
B Delley, Journal of Physics Condensed Matter 22, 384208 (2010)
823. Transverse electric field–induced deformation of armchair single-walled carbon nanotube
Biao Kan et al., Nanoscale Research Letters 5, 1144 (2010)
824. Triplet bipolar host materials for solution processed organic light-emitting devices
Hyoung-Yun Oh et al., Organic Electronics 11, 1624 (2010)
825. Two-dimensional carbon semiconductor: Density functional theory calculations
David Appelhans et al., Physical Review B 82, 073410 (2010)
826. Two-dimensional network stability of nucleobases and amino acids on graphite under ambient conditions: adenine, l-serine and l-tyrosine
Ilko Bald et al., Physical Chemistry Chemical Physics 12, 3616 (2010)
827. Two-dimensional network stability of nucleobases and amino acids on graphite under ambient conditions: adenine, l-serine and l-tyrosine
Ilko Bald et al., Physical Chemistry Chemical Physics 12, 3616 (2010)
828. Unique Electronic Structure Induced High Photoreactivity of Sulfur-Doped Graphitic C3N4
Gang Liu et al., Journal of the American Chemical Society 132, 11642 (2010)
829. VCD study of α-methylbenzyl amine derivatives: Detection of the unchanged chiral motif
Christian Merten et al., Chirality, NA (2010)
830. What is atomic structures of (ZnO)34 magic cluster?
Xiaoqiu Wang et al., Physics Letters A 374, 850 (2010)
831. X-ray structure of the metcyano form of dehaloperoxidase fromAmphitrite ornata: evidence for photoreductive dissociation of the iron–cyanide bond
V. S. de Serrano et al., Acta Crystallographica Section D Biological Crystallography 66, 770 (2010)
832. [60]Fullerene-Metal Cluster Complexes: Understanding Novel η1 and η2[6:5]Bonding Modes of Metallofullerenes
Young-Kyu Han et al., European Journal of Inorganic Chemistry 2010, 1530 (2010)
833. “Soft” atoms in Zr70Pd30 metal–metal amorphous alloy
Liang Yang et al., Scripta Materialia 63, 883 (2010)
834. Oxidation states of graphene: Insights from computational spectroscopy
Wenhua Zhang et al., J. Chem. Phys. 131, 244505 (2009)JCPSA6000131000024244505000001
835. Hydrogen storage capacity of C60(OM)12 (M=Li and Na) clusters
Qi Peng et al., J. Chem. Phys. 131, 214505 (2009)JCPSA6000131000021214505000001
836. Geometry dependent current-voltage characteristics of ZnO nanostructures: A combined nonequilibrium Green's function and density functional theory study
Zhiwen Yang et al., Appl. Phys. Lett. 95, 192101 (2009)APPLAB000095000019192101000001
837. Coadsorption of CO and NO on the Cu2O(111) surface: A periodic density functional theory study
Bao-Zhen Sun et al., J. Chem. Phys. 131, 174503 (2009)JCPSA6000131000017174503000001
838. Ab initio lattice dynamics and thermal expansion of Cu2O
Klaus-Peter Bohnen et al., Phys. Rev. B 80, 134304 (2009)PRBMDO000080000013134304000001
839. Defect-induced chemisorption of nitrogen oxides on (10,0) single-walled carbon nanotubes: Insights from density functional calculations
Shaobin Tang et al., J. Chem. Phys. 131, 114706 (2009)JCPSA6000131000011114706000001
840. Density-functional study of structural, electronic, and magnetic properties of the EuSin (n=1–13) clusters
Gao-feng Zhao et al., J. Chem. Phys. 131, 114312 (2009)JCPSA6000131000011114312000001
841. Stability and morphology of cerium oxide surfaces in an oxidizing environment: A first-principles investigation
Marco Fronzi et al., J. Chem. Phys. 131, 104701 (2009)JCPSA6000131000010104701000001
842. Tuning electronic and magnetic properties of graphene by surface modification
Jian Zhou et al., Appl. Phys. Lett. 95, 103108 (2009)APPLAB000095000010103108000001
843. A density-functional study of the structures and electronic properties of neutral, anionic, and endohedrally doped InxPx clusters
R. C. Longo et al., J. Chem. Phys. 131, 074504 (2009)JCPSA6000131000007074504000001
844. Elongation and breaking mechanisms of gold nanowires under a wide range of tensile conditions
F. Tavazza et al., J. Appl. Phys. 106, 043522 (2009)JAPIAU000106000004043522000001
845. First-principles investigation of Mn -layer doped GaN/AlN/GaN (0001) tunneling junctions
X. Y. Cui et al., J. Appl. Phys. 106, 043711 (2009)JAPIAU000106000004043711000001
846. Geometrical and electronic structures of small Wn (n=2–16) clusters
Jiguang Du et al., J. Chem. Phys. 131, 044313 (2009)JCPSA6000131000004044313000001
847. The chemisorption of tetracene on Si(100)-2×1 surface
Hongying Mao et al., J. Chem. Phys. 131, 044703 (2009)JCPSA6000131000004044703000001
848. Size-dependent formation enthalpy of nanoclusters
C. C. Yang et al., J. Appl. Phys. 106, 023519 (2009)JAPIAU000106000002023519000001
849. First-principles study of structure and quantum transport properties of C20 fullerene
Yi-Peng An et al., J. Chem. Phys. 131, 024311 (2009)JCPSA6000131000002024311000001
850. Theoretical investigation of the divacancies in boron nitride nanotubes: Properties and surface reactivity toward various adsorbates
Jing-xiang Zhao et al., J. Chem. Phys. 131, 014706 (2009)JCPSA6000131000001014706000001
851. Hydrogen transfer and hydration properties of HnPO43−n (n=0–3) in water studied by first principles molecular dynamics simulations
Emilia Tang et al., J. Chem. Phys. 130, 234502 (2009)JCPSA6000130000023234502000001
852. Density functional study of Pt4 clusters adsorbed on a carbon nanotube support
Nguyen Thanh Cuong et al., Phys. Rev. B 79, 235417 (2009)PRBMDO000079000023235417000001
853. Ionization-induced enhancement of hydrogen storage in metalized C2H4 and C5H5 molecules
C. S. Liu et al., Phys. Rev. B 79, 245419 (2009)PRBMDO000079000024245419000001
854. Structural growth behavior and polarizability of CdnTen (n=1–14) clusters
Jianguang Wang et al., J. Chem. Phys. 130, 214307 (2009)JCPSA6000130000021214307000001
855. Materials design of half-metallic graphene and graphene nanoribbons
Menghao Wu et al., Appl. Phys. Lett. 94, 223111 (2009)APPLAB000094000022223111000001
856. Impact of ligands on CO2 adsorption in metal-organic frameworks: First principles study of the interaction of CO2 with functionalized benzenes. I. Inductive effects on the aromatic ring
Antonio Torrisi et al., J. Chem. Phys. 130, 194703 (2009)JCPSA6000130000019194703000001
857. Atomic and electronic structure of single and multiple vacancies in GaN nanowires from first-principles
Damien J. Carter et al., Phys. Rev. B 79, 195302 (2009)PRBMDO000079000019195302000001
858. Fast three dimensional migration of He clusters in bcc Fe and Fe–Cr alloys
D. Terentyev et al., J. Appl. Phys. 105, 103509 (2009)JAPIAU000105000010103509000001
859. Geometric and electronic structures of hydrogenated transition metal (Sc, Ti, Zr) clusters
T. J. Dhilip Kumar et al., Phys. Rev. B 79, 205415 (2009)PRBMDO000079000020205415000001
860. Preparing spin-polarized scanning tunneling microscope probes on capped carbon nanotubes by Fe doping: A first-principles study
Xiaolong Zou et al., Appl. Phys. Lett. 94, 193106 (2009)APPLAB000094000019193106000001
861. Interfacial electronic states of tetracene deposited on Si(111)
Dandan Guan et al., J. Chem. Phys. 130, 174712 (2009)JCPSA6000130000017174712000001
862. Vacancies and interstitials in indium nitride: Vacancy clustering and molecular bondlike formation from first principles
X. M. Duan et al., Phys. Rev. B 79, 174202 (2009)PRBMDO000079000017174202000001
863. Structures and magnetic properties of SinMn (n=1–15) clusters
Jian-rong Li et al., J. Chem. Phys. 130, 164514 (2009)JCPSA6000130000016164514000001
864. The structure of diaminodurene and the dynamics of the methyl groups
L. Sobczyk et al., J. Chem. Phys. 130, 164519 (2009)JCPSA6000130000016164519000001
865. Al doped graphene: A promising material for hydrogen storage at room temperature
Z. M. Ao et al., J. Appl. Phys. 105, 074307 (2009)JAPIAU000105000007074307000001
866. Highly stable and symmetric boron caged B@Co12@B80 core-shell cluster
Jian-Tao Wang et al., Appl. Phys. Lett. 94, 133102 (2009)APPLAB000094000013133102000001
867. Effects of edge passivation by hydrogen on electronic structure of armchair graphene nanoribbon and band gap engineering
Y. H. Lu et al., Appl. Phys. Lett. 94, 122111 (2009)APPLAB000094000012122111000001
868. Adsorption of atomic and molecular oxygen on 3C-SiC(111) and () surfaces: A first-principles study
Junjie Wang et al., Phys. Rev. B 79, 125304 (2009)PRBMDO000079000012125304000001
869. Substrate-mediated interactions of Pt atoms adsorbed on single-wall carbon nanotubes: Density functional calculations
Hieu Chi Dam et al., Phys. Rev. B 79, 115426 (2009)PRBMDO000079000011115426000001
870. Radiative transitions in P- and B-doped silicon nanocrystals
E. L. de Oliveira et al., Appl. Phys. Lett. 94, 103114 (2009)APPLAB000094000010103114000001
871. On reversible bonding of hydrogen molecules on platinum clusters
Pawe Szarek et al., J. Chem. Phys. 130, 084111 (2009)JCPSA6000130000008084111000001
872. Tuning the electronic properties of the golden buckyball by endohedral doping: M@Au16 (M=Ag,Zn,In)
Lei-Ming Wang et al., J. Chem. Phys. 130, 051101 (2009)JCPSA6000130000005051101000001
873. Defect complexes and cluster doping of InN: First-principles investigations
X. M. Duan et al., Phys. Rev. B 79, 035207 (2009)PRBMDO000079000003035207000001
874. Multicenter-type corrections to standard DFT exchange and correlation functionals
Ivano Tavernelli et al., Phys. Rev. B 79, 045106 (2009)PRBMDO000079000004045106000001
875. Native defect-induced multifarious magnetism in nonstoichiometric cuprous oxide: First-principles study of bulk and surface properties of Cu2−O
Aloysius Soon et al., Phys. Rev. B 79, 035205 (2009)PRBMDO000079000003035205000001
876. Field electron emission enhancement of amorphous carbon through a niobium carbide buffer layer
L. Xu et al., J. Appl. Phys. 105, 014302 (2009)JAPIAU000105000001014302000001
877. A Comparative Study of the Structural, Electronic, and Vibrational Properties of NH3BH3and LiNH2BH3: Theory and Experiment
Seung Mi Lee et al., ChemPhysChem 10, 1825 (2009)
878. A Complete Multiscale Modelling Approach for Polymer-Clay Nanocomposites
Giulio Scocchi et al., Chemistry - A European Journal 15, 7586 (2009)
879. A DFT study of the electronic structure of cobalt and nickel mono-substituted MoS2 triangular nanosized clusters
Carolina Zuriaga-Monroy et al., Journal of Molecular Catalysis A Chemical 313, 49 (2009)
880. A DFT study of two diiron (II) synthetic model compounds and their diiron(III) peroxide oxygenation products
R. C. Binning et al., International Journal of Quantum Chemistry 109, 3533 (2009)
881. A DFT study of uracil and 5-bromouracil in nanodroplets
Tanja Mourik et al., Theoretical Chemistry Accounts 125, 233 (2009)
882. A DFT study on the carbamates formation through the absorption of CO2 by AMP
Mohamed Ismael et al., International Journal of Greenhouse Gas Control 3, 612 (2009)
883. A Density Functional Study on the Influence of the Molecular Flexibility of Donors on the Insertion Barrier and Stereoselectivity of Ziegler-Natta Propylene Polymerization
Toshiaki Taniike et al., Macromolecular Chemistry and Physics 210, 2188 (2009)
884. A first principles study of the adsorption and dissociation of CO2 on the δ-Pu (111) surface
R. Atta-Fynn et al., The European Physical Journal B (2009)
885. A molecule detector: Adsorbate induced conductance gap change of ultra-thin silicon nanowire
Y.H. Zhang et al., Surface Science 603, 847 (2009)
886. A novel endohedral silicon nanotube
Chuan-Hui Zhang et al., Chemical Physics Letters 478, 61 (2009)
887. A program to generate a basis set adaptive radial quadrature grid for density functional theory
Khatuna Kakhiani et al., Computer Physics Communications 180, 256 (2009)
888. A relativistic DFT study of water adsorption on δ-plutonium (111) surface
Raymond Atta-Fynn et al., Chemical Physics Letters 470, 233 (2009)
889. A reversible switch for hydrogen adsorption and desorption: electric fields
W. Liu et al., Physical Chemistry Chemical Physics 11, 9233 (2009)
890. A systematic study of influence of ligand substitutions on the electronic structure and magnetic properties of Mn4 single-molecule magnets
Nguyen Anh Tuan et al., Physical Chemistry Chemical Physics 11, 717 (2009)
891. A theoretical study of the stability of Cu2+ ion in IM-5 zeolite and the interaction of Cu-IM-5 with NO
Ning He et al., Microporous and Mesoporous Materials 121, 95 (2009)
892. Ab initio molecular simulations with numeric atom-centered orbitals
Volker Blum et al., Computer Physics Communications 180, 2175 (2009)
893. Ab initio study of the structure and magnetism of atomic oxygen adsorbed Scn (n = 2–14) clusters
Jinlan Wang et al., Physical Chemistry Chemical Physics 11, 5980 (2009)
894. Adaptive solver of a Kohn–Sham equation for an atom
Zbigniew Romanowski, Modelling and Simulation in Materials Science and Engineering 17, 045001 (2009)
895. Adjusting magnetic moments of Sc13and Y13clusters by doping different X atom (X = Na, Mg, Al, Si, P)
Fu-Yang Tian et al., International Journal of Quantum Chemistry, NA (2009)
896. Adsorption and dissociation of water on the (0001) surface of double hexagonal close packed americium
Pratik P. Dholabhai et al., physica status solidi (b) 246, 1225 (2009)
897. Aggregation of organic molecules on silver surface with the balance between molecule–substrate interaction and intermolecular interaction
Weidong Dou et al., Chemical Physics Letters 470, 126 (2009)
898. Anab initiostudy of niobium (n= 2–11) clusters: structure, stability and magnetism
Ren Feng-Zhu et al., Chinese Physics B 18, 1491 (2009)
899. Are In13M (M=Li, Na, K) magic clusters? – A comparison with Al13M
Yuzhen Liu et al., Chemical Physics Letters 484, 18 (2009)
900. Aromaticity in pericondensed cyclopenta-fused polycyclic aromatic hydrocarbons determined by density functional theory nucleus-independent chemical shifts and the Y-rule — Implications in oil asphaltene stability
Yosadara Ruiz-Morales, Canadian Journal of Chemistry 87, 1280 (2009)
901. Benzothiazole-based semisquaraine as colorimetric chemosensor for Hg2+
Jin-Seok Bae et al., Fibers and Polymers 10, 403 (2009)
902. Boron nitride nanotubes functionalized by a series of carbenes
Fenglei Cao et al., Physical Chemistry Chemical Physics 11, 6256 (2009)
903. C60-derived nanobaskets: stability, vibrational signatures, and molecular trapping
S G dos Santos et al., Nanotechnology 20, 395701 (2009)
904. CO hydrogenation reaction on sulfided molybdenum catalysts
Xue-Rong Shi et al., Journal of Molecular Catalysis A Chemical 312, 7 (2009)
905. Characterization of Acetylacetonato-bis-(2-(4-amino-2-hydroxyphenyl)benzthiazole) Complex
Sung-Hoon Kim et al., Molecular Crystals and Liquid Crystals 498, 151 (2009)
906. Characterization of New Benz-X-Azole Dye Derivatives and Metal Complexes
Young-A Son et al., Molecular Crystals and Liquid Crystals 498, 158 (2009)
907. Chemical Properties of Oxidized Silicon Carbide Surfaces upon Etching in Hydrofluoric Acid
Sarit Dhar et al., Journal of the American Chemical Society 131, 16808 (2009)
908. Chemically decorated boron-nitride nanoribbons
Xiao-jun Wu et al., Frontiers of Physics in China 4, 367 (2009)
909. Colorimetric signaling of mono-, di-, and triethylamine based on intermolecular n-π charge transfer interaction
Seon-Yeong Gwon et al., Fibers and Polymers 10, 855 (2009)
910. Comparison of embedded atom method potentials for small aluminium cluster simulations
Akin Budi et al., Journal of Physics Condensed Matter 21, 144206 (2009)
911. Computational studies on hydrogen storage in aluminum nitride nanowires/tubes
Yafei Li et al., Nanotechnology 20, 215701 (2009)
912. DFT investigation of the 1-octene metathesis reaction mechanism with the Phobcat precatalyst
Frans T. I. Marx et al., Journal of Molecular Modeling 15, 1371 (2009)
913. DFT studies of pressure effects on structural and vibrational properties of crystalline octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine
Weihua Zhu et al., Theoretical Chemistry Accounts 124, 179 (2009)
914. DFT study of CO adsorption on neutral and charged Pdn(n = 1–7) clusters
B. Kalita et al., The European Physical Journal D (2009)
915. DFT-based QSAR and QSPR models of several cis-platinum complexes: solvent effect
Pubalee Sarmah et al., Journal of Computer-Aided Molecular Design 23, 343 (2009)
916. Density Functional Studies on the Structure and Reverse Hydrogen Spillover in Au6 Cluster Supported on Zeolite
Ramesh Chandra Deka et al., Catalysis Letters 131, 155 (2009)
917. Density Functional Theory Study on the Re Cluster/HZSM-5 Catalysis for Direct Phenol Synthesis from Benzene and Molecular Oxygen: Active Re Structure and Reaction Mechanism
T. Sasaki et al., Topics in Catalysis 52, 880 (2009)
918. Density functional study on mechanism of CO oxidation with activated water on O/Au (111) surface
WenHua Zhang et al., Chinese Science Bulletin 54, 1973 (2009)
919. Density functional theory calculations of tetracene on low index surfaces of copper crystal
Dou Wei-Dong et al., Chinese Physics B 18, 344 (2009)
920. Density functional theory study of Al23, Al26and Al92clusters
A Goldberg et al., Journal of Physics B Atomic Molecular and Optical Physics 42, 125103 (2009)
921. Density functional theory study of surface catalysis and adsorption on several elements in Group I-B and VIII
Wang Gao et al., Frontiers of Physics in China 4, 337 (2009)
922. Density functional theory study on the structural and electronic properties of Ag-adsorbed (MgO)nclusters
GuiXian Ge et al., Science China Physics Mechanics and Astronomy 52, 734 (2009)
923. Density functional theory study on water–gas-shift reaction over molybdenum disulfide
Xue-Rong Shi et al., Applied Catalysis A General 365, 62 (2009)
924. Density-functional study of structural and electronic properties in O-doped scandium clusters: observation of enhanced magnetic moments
Zhi Yang et al., Journal of Physics B Atomic Molecular and Optical Physics 42, 125102 (2009)
925. Dissociation of water molecule on the molybdenum doped fullerene
Zhaohui Guo et al., Physics Letters A 373, 462 (2009)
926. Dry and wet lab studies for some benzotriazole derivatives as possible corrosion inhibitors for copper in 1.0M HNO3
K.F. Khaled et al., Corrosion Science 51, 2098 (2009)
927. Effect of solvents having different dielectric constants on reactivity: A conceptual DFT approach
Rahul Kar et al., International Journal of Quantum Chemistry, NA (2009)
928. Efficient integration for all-electron electronic structure calculation using numeric basis functions
V. Havu et al., Journal of Computational Physics 228, 8367 (2009)
929. Elastic Properties, Thermal Expansion Coefficients, and Electronic Structures of Mg and Mg-Based Alloys
Kuiying Chen et al., Metallurgical and Materials Transactions A 40, 2751 (2009)
930. Electric Conductivity of Phosphorus Nanowires
Zhang Jing-Xiang et al., Chinese Physics Letters 26, 056101 (2009)
931. Electrochemical oxidation of perfluorobutane sulfonate using boron-doped diamond film electrodes
Zhaohui Liao et al., Journal of Applied Electrochemistry 39, 1993 (2009)
932. Electronic structure of C84film studied by photoemission measurement and first-principles calculation
Hong-Nian Li et al., Journal of Physics Condensed Matter 21, 265502 (2009)
933. Electronic structure of disjoint diradical 4,4′-bis(1,2,3,5-dithiadiazolyl) thin films
Kaname Kanai et al., Physical Chemistry Chemical Physics 11, 11432 (2009)
934. Electronic structures of the suboxide films formed on TiC(100) and ZrC(100) surfaces: Density functional theory studies
T. Shimada et al., Surface Science 603, 2340 (2009)
935. Electrostatically Self-Assembled Polyoxometalates on Molecular-Dye-Functionalized Diamond
Yu Lin Zhong et al., Journal of the American Chemical Society 131, 18293 (2009)
936. Endo[metallo] SWNT-amino acid interactions: A theoretical study
Abraham F. Jalbout, International Journal of Quantum Chemistry, NA (2009)
937. First principles calculation of the effects of solute atom on electromigration resistance of Al interconnects
Chun Yu et al., Journal of Physics D Applied Physics 42, 125501 (2009)
938. First principles study ofα-boron: can the B12cage host hetero-atoms?
Riccarda Caputo et al., Molecular Physics 107, 1831 (2009)
939. First-principles Band Structures Calculation of Tin-phthalocyanine
Yan-ting Yang et al., Chinese Journal of Chemical Physics 22, 497 (2009)
940. First-principles calculations on the structure and electronic properties of boron doping zigzag single-walled carbon nanotubes
QingBo Wen et al., Science China Technological Sciences 52, 1219 (2009)
941. First-principles density-functional investigation on the electronic properties and field emission of a hydrogenated nanodiamond
C. Wang et al., Diamond and Related Materials 18, 1310 (2009)
942. First-principles determination of the ground-state structure of Mg(BH4)2
Riccarda Caputo et al., Chemical Physics Letters 480, 203 (2009)
943. First-principles investigation on the field emission properties of B-doped carbon nanotubes
L. Qiao et al., Diamond and Related Materials 18, 657 (2009)
944. First-principles study of molecular hydrogen dissociation on doped Al12X (X = B, Al, C, Si, P, Mg, and Ca) clusters
Lu Wang et al., Journal of Computational Chemistry 30, 2509 (2009)
945. First-principles study of the geometrical and electronic structures of (n=2–16) clusters
Wen-qing Zhang et al., Chemical Physics 361, 44 (2009)
946. From Hartree–Fock and Heitler–London to chemical orbitals
Giorgina Corongiu et al., Theoretical Chemistry Accounts 123, 209 (2009)
947. Frontier Orbital Description of the Si(100) Surface: A Route to Symmetry-Allowed and Concerted [2 + 2]Cycloadditions
Peter M. Ryan et al., Journal of the American Chemical Society 131, 6768 (2009)
948. Functionalization of BN nanotubes with free radicals: electroaffinity-independent configuration and band structure engineering
Zhen-yu Yang et al., Frontiers of Physics in China 4, 378 (2009)
949. Gas sensing properties of platinum derivatives of single-walled carbon nanotubes: A DFT analysis
P. Pannopard et al., Journal of Molecular Graphics and Modelling 28, 62 (2009)
950. Graphene to graphane: a theoretical study
M Z S Flores et al., Nanotechnology 20, 465704 (2009)
951. Growth of boehmite particles in the presence of xylitol: morphology oriented by the nest effect of hydrogen bonding
David Chiche et al., Physical Chemistry Chemical Physics 11, 11310 (2009)
952. Hexanitrohexaazaadamantane: A New Potential High-Energy-Density Compound Superior to Hexanitrohexaazaisowurtzitane (CL-20)
Xiao-Juan Xu et al., Journal of Energetic Materials 27, 247 (2009)
953. Hydrogen adsorption and desorption on the Pt and Pd subnano clusters — a review
Liang Chen et al., Frontiers of Physics in China 4, 356 (2009)
954. Hydrogen dissociations on small nickel clusters
B. Liu et al., Molecular Simulation 35, 928 (2009)
955. Hydrogenation of Phenol in Supercritical Carbon Dioxide Catalyzed by Palladium Supported on Al-MCM-41: A Facile Route for One-Pot Cyclohexanone Formation
M. Chatterjee et al., Advanced Synthesis&Catalysis 351, 1912 (2009)
956. Ideal strength on clusters from first principles: the Ti13case
M Salazar Villanueva et al., Nanotechnology 20, 465709 (2009)
957. Inelastic neutron scattering and Raman spectroscopic investigation of l-alanine alaninium nitrate, a homologue of a ferroelectric material
Matthew R. Hudson et al., Physical Chemistry Chemical Physics 11, 9474 (2009)
958. Inelastic neutron scattering and Raman spectroscopic investigation of l-alanine alaninium nitrate, a homologue of a ferroelectric material
Matthew R. Hudson et al., Physical Chemistry Chemical Physics 11, 9474 (2009)
959. Interaction of hydrogen molecules on Ni-doped single-walled carbon nanotube
Ni Mei-Yan et al., Chinese Physics B 18, 357 (2009)
960. Intermolecular peripheral 2,5-bipyridyl interactions by cyclization of 1,1′-silanylene unit of 2,3,4,5-aryl substituted siloles: enhanced thermal stability, high charge carrier mobility, and their application to electron transporting layers for OLEDs
Ho-Jin Son et al., Journal of Materials Chemistry 19, 8964 (2009)
961. Investigation of (5,0) carbon nanotube-like boron structures using density functional theory
Chuan-Lu Yang et al., Chemical Physics Letters 474, 311 (2009)
962. Iodine doped anatase TiO2 photocatalyst with ultra-long visible light response: correlation between geometric/electronic structures and mechanisms
Gang Liu et al., Journal of Materials Chemistry 19, 2822 (2009)
963. Kinetics of hydrogen uptake by scavenger molecules – Insights from molecular modeling
A. Maiti et al., Chemical Physics Letters 475, 223 (2009)
964. Magnetism of C Adatoms on BN Nanostructures: Implications for Functional Nanodevices
Jia Li et al., Journal of the American Chemical Society 131, 1796 (2009)
965. Mechanisms for anionic butadiene polymerization with alkyl lithium species1
Peter Margl, Canadian Journal of Chemistry 87, 891 (2009)
966. Modulating the optical and electronic properties of highly symmetric Si quantum dots
D-B Zhang et al., Nanotechnology 20, 445401 (2009)
967. Molecular hydrogen storage in Al-doped bulk graphite with wider layer distances
Z.M. Ao et al., Solid State Communications 149, 1363 (2009)
968. Molecular structure and reactivity of antituberculosis drug molecules isoniazid, pyrazinamide, and 2-methylheptylisonicotinate: a density functional approach
Kalyan K. Hazarika et al., Structural Chemistry 20, 1079 (2009)
969. New fluorescent dye chemosensor for mercury ion (Hg2+) detection
Young-A Son et al., Fibers and Polymers 10, 272 (2009)
970. Nitrous acid under high temperature and pressure – From atomistic simulations to equation of state for thermochemical modeling
A. Maiti et al., Chemical Physics Letters 468, 197 (2009)
971. On the relative stability of cobalt- and nickel-based amidinate complexes against β-migration
Jiaye Li et al., International Journal of Quantum Chemistry 109, 756 (2009)
972. Oxidation of CO Catalyzed by a Cu Cluster: Influence of an Electric Field
Wei Liu et al., ChemPhysChem 10, 3295 (2009)
973. Oxidative carbonylation of methanol to dimethyl carbonate over CuCl/SiO2–TiO2 catalysts prepared by microwave heating: The effect of support composition
Jun Ren et al., Applied Catalysis A General 366, 93 (2009)
974. Photoresponsive conductance switching of multi-walled carbon nanotubes bearing covalently linked spironaphthoxazine
In Woo Cheong et al., Current Applied Physics 9, 1269 (2009)
975. Plato: A localised orbital based density functional theory code
S.D. Kenny et al., Computer Physics Communications 180, 2616 (2009)
976. Preferred Hydrogen Adsorption Sites in Various MOFs-A Comparative Computational Study
Michael Fischer et al., ChemPhysChem 10, 2647 (2009)
977. Probing the influence of pH dependent citric acid towards the morphology of rock salt: a computational study
Md Abdul Shafeeuulla Khan et al., CrystEngComm 11, 2660 (2009)
978. Quantum confinement effects in gallium nitride nanostructures:ab initioinvestigations
Damien J Carter et al., Nanotechnology 20, 425401 (2009)
979. Quasi-elastic neutron scattering (QENS) studies on the 1:1 tetramethylpyrazine–1,2,4,5-tetracyanobenzene complex
Jan Krawczyk et al., Collection of Czechoslovak Chemical Communications 74, 73 (2009)
980. Radial-template approach for accurate density representation in computational quantum theory
Lj. Miljacic et al., Journal of Computational Chemistry, n/a (2009)
981. Reaction Intermediates of CO Oxidation on Gas Phase Pd4Clusters: A Density Functional Study
Bulumoni Kalita et al., Journal of the American Chemical Society 131, 13252 (2009)
982. Reactivity of the Cu2O(100) surface: Insights from first principles calculations
Duy Le et al., Surface Science 603, 1637 (2009)
983. Shape Control of CdSe Nanocrystals with Zinc Blende Structure
Liping Liu et al., Journal of the American Chemical Society 131, 16423 (2009)
984. Sidewall fluorination and hydrogenation of single-walled carbon nanotubes: a density functional theory study
Li-mei Yu et al., Frontiers of Physics in China 4, 393 (2009)
985. Size effect of fullerene cages and encaged clusters in M3N@C2n
LiHua Gan, Science China Chemistry 52, 584 (2009)
986. Small clusters: Magnetic order and magnetic moment
Bao-Ru Wang et al., Solid State Communications 149, 210 (2009)
987. Some benzotriazole derivatives as corrosion inhibitors for copper in acidic medium: Experimental and quantum chemical molecular dynamics approach
K.F. Khaled et al., Materials Chemistry and Physics 117, 148 (2009)
988. Steering Two-Dimensional Molecular Growth via Dipolar Interaction
Stefan Kuck et al., ChemPhysChem 10, 2008 (2009)
989. Structural Evolution of Doped Gold Clusters: MAux(M = Si, Ge, Sn;x= 5−8)
Rhitankar Pal et al., Journal of the American Chemical Society 131, 3396 (2009)
990. Structural and electronic properties of neutral clusters In12X (X=C, Si, Ge, and Sn) and their anions from first principles
Yuzhen Liu et al., Chemical Physics Letters 469, 321 (2009)
991. Structural evolution and properties of subnanometer Tcn (n = 2–15) clusters
Philippe F. Weck et al., Physical Chemistry Chemical Physics 11, 10003 (2009)
992. Structural, electronic, and magnetic properties of TMZn11O12 and TM2Zn10O12 clusters (TM=Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu)
Qian Chen et al., Chemical Physics Letters 474, 336 (2009)
993. Structural, electronic, and magnetic properties of a series of aluminum clusters doped with various transition metals
Mei Wang et al., Chemical Physics Letters 480, 258 (2009)
994. Structure and superconductivity of the intercalation compounds of TiNCl with pyridine and alkali metals as intercalants
Shoji Yamanaka et al., Journal of Materials Chemistry 19, 2573 (2009)
995. Structure, stability, and magnetism of (CoRh)n (n⩽5) alloy clusters: Density-function theory investigations
Jin Lv et al., Chemical Physics 363, 65 (2009)
996. Structures and Electronic Properties of CuN(N≤ 13) Clusters
Feng Cui-Ju et al., Communications in Theoretical Physics 52, 675 (2009)
997. Structures, stabilities and magnetic moment of small copper-nickel clusters
Feng Cui-Ju et al., Chinese Physics B 18, 1436 (2009)
998. Study of activation process and active site of co-based catalyst for 1, 3-butadiene polymerization using X-ray absorption spectroscopy and DFT calculations
Gwanghoon Kwag et al., Journal of Applied Polymer Science 113, 2186 (2009)
999. Study of the electronic structure at the interface between fluorene-1-carboxylic acid molecules and Cu(110)
Fei Song et al., Journal of Physics Condensed Matter 21, 355005 (2009)
1000. Study of the size-dependent properties of ScnAl (n= 1–14) clusters by density-functional theory
Mei Wang et al., Journal of Physics Condensed Matter 21, 046004 (2009)
1001. Syntheses, Structures, and Theoretical Studies of New Mercury Iodobismuthates: (Et4N)4(Bi4Hg2I20) and (nBu4N)2(Bi2HgI10)
Mao-Wen Yuan et al., Zeitschrift für anorganische und allgemeine Chemie 635, 1645 (2009)
1002. Synthesis of a three-dimensional spiro-annulated polycyclic aromatic hydrocarbon
Yubai Shi et al., Tetrahedron Letters 50, 4110 (2009)
1003. Synthesis, structure, and first-principles calculations of [TcBr2(PMe3)4] and [Tc2Br4(PMe3)4] complexes
Frederic Poineau et al., Dalton Transactions, 10338 (2009)
1004. Systematic Electronic Control in Ambipolar Compounds Optimizes Their Photoluminescence Properties: Synthesis, Characterization, and Device Fabrication of Four-Coordinate Boron Compounds Containing anN,O-Chelating Oxazolylphenolate Ligand
Ho-Jin Son et al., European Journal of Inorganic Chemistry 2009, 1503 (2009)
1005. Ternary Pt/Rh/SnO2 electrocatalysts for oxidizing ethanol to CO2
A. Kowal et al., Nature Materials 8, 325 (2009)
1006. The Calculated Ionization Potential and Electron Affinity of Cationic Cyanine Dyes
Juan C. Delgado et al., Photochemistry and Photobiology 85, 1286 (2009)
1007. The Effect of a Complexed Lithium Cation on a Norcarane-Based Radical Clock
Christof M. Jäger et al., Chemistry - A European Journal 15, 2425 (2009)
1008. The Initial Reactions of H3PO4and NaH2PO4Supported on Silica: A Joint Experimental and Theoretical Study
Zhi-qiang Zhang et al., Chinese Journal of Chemical Physics 22, 315 (2009)
1009. The Z-phase in 9–12% Cr ferritic steels: A phase stability analysis
Cenk Kocer et al., Materials Science and Engineering A 505, 1 (2009)
1010. The crystal structure of the API Montelukast
Juergen Thun et al., CrystEngComm 11, 1306 (2009)
1011. The effect of hydrogen on the electronic structure of kink in bcc iron
LiQun Chen et al., Science China Technological Sciences 52, 1212 (2009)
1012. The effects of O2and H2O adsorbates on field-emission properties of an (8, 0) boron nitride nanotube: a density functional theory study
Jing-xiang Zhao et al., Nanotechnology 20, 085704 (2009)
1013. The effects of nitrogen on the configurations and magnetic moments ofsmall iron, cobalt and nickel clusters
H.-Y. Zhao et al., The European Physical Journal Applied Physics 48, 30601 (2009)
1014. The geometrical structure, electronic structure and magnetism of bimetallic AunM2 (n=1, 2; M=Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd) clusters
Juan Gu et al., Science China Physics Mechanics and Astronomy 52, 1011 (2009)
1015. The inelastic neutron scattering spectrum of nicotinic acid and its assignment by solid-state density functional theory
Matthew R. Hudson et al., Chemical Physics Letters 473, 81 (2009)
1016. The photoluminescence of Ce-doped Lu4Si2O7N2 green phosphors
Xin Xu et al., Materials Chemistry and Physics 118, 270 (2009)
1017. The solubility and recrystallization of 1,3,5-triamino-2,4,6-trinitrobenzene in a 3-ethyl-1-methylimidazolium acetate–DMSO co-solvent system
T. Yong-Jin Han et al., New Journal of Chemistry 33, 50 (2009)
1018. The stability and electronic properties of wurtzite and zinc-blende ZnS nanowires
Hongxia Chen et al., Physics Letters A 373, 371 (2009)
1019. The structural and electronic properties of amine-functionalized boron nitride nanotubes via ammonia plasmas: a density functional theory study
Fenglei Cao et al., Nanotechnology 20, 145703 (2009)
1020. Theoretical investigation on the reaction of adhesion unit dopa in mussel with electrolyzing seawater
Shuang-Kou Chen et al., Colloids and Surfaces B Biointerfaces 70, 243 (2009)
1021. Theory and computer simulation of perfect and defective solids
Thomas Bredow et al., Progress in Solid State Chemistry 37, 70 (2009)
1022. Thermal stability of interaction between the CO molecules and the Al doped graphene
Z. M. Ao et al., Physical Chemistry Chemical Physics 11, 1683 (2009)
1023. Thiolate-Protected Au20(SR)16Cluster: Prolate Au8Core with New [Au3(SR)4]Staple Motif
Yong Pei et al., Journal of the American Chemical Society 131, 13619 (2009)
1024. Titania polymorphs derived from crystalline titanium diboride
Gang Liu et al., CrystEngComm 11, 2677 (2009)
1025. Two-center overlap integrals, three dimensional adaptive integration, and prolate ellipsoidal coordinates
Zbigniew Romanowski et al., Journal of Mathematical Chemistry 46, 97 (2009)
1026. Understanding effects of molecular adsorption at a single-wall boron nitride nanotube interface from density functional theory calculations
B Akdim et al., Nanotechnology 20, 355705 (2009)
1027. Understanding the characteristics of high-voltage additives in Li-ion batteries: Solvent effects
Young-Kyu Han et al., Journal of Power Sources 187, 581 (2009)
1028. Unique Magnetic Moment and Electronic Properties for Fe(MgO)n(n = 1−8) Clusters: First-Principles Calculations
Ge Gui-Xian et al., Chinese Physics Letters 26, 083101 (2009)
1029. Virtual High Throughput Screening Confirmed Experimentally: Porous Coordination Polymer Hydration
John J. Low et al., Journal of the American Chemical Society 131, 15834 (2009)
1030. Water adsorption on the stoichiometric and reduced CeO2(111) surface: a first-principles investigation
Marco Fronzi et al., Physical Chemistry Chemical Physics 11, 9188 (2009)
1031. [80]Fullerene-amino acid interactions: Theoretical insights
Aned De Leon et al., International Journal of Quantum Chemistry, NA (2009)
1032. Built-in electric field assisted spin injection in Cr and Mn -layer doped AlN/GaN(0001) heterostructures from first principles
X. Y. Cui et al., Phys. Rev. B 78, 245317 (2008)PRBMDO000078000024245317000001
1033. Evidence for coupling between charge density waves and phonons in two-dimensional rare-earth tritellurides
M. Lavagnini et al., Phys. Rev. B 78, 201101 (R) (2008)PRBMDO000078000020201101000001
1034. Probing Superexchange Interaction in Molecular Magnets by Spin-Flip Spectroscopy and Microscopy
Xi Chen et al., Phys. Rev. Lett. 101, 197208 (2008)PRLTAO000101000019197208000001
1035. Spatially correlated fluctuations and coherence dynamics in photosynthesis
Z. G. Yu et al., Phys. Rev. E 78, 050902 (R) (2008)PLEEE8000078000005050902000001
1036. Dehydrogenation of benzene on Pt(111) surface
W. Gao et al., J. Chem. Phys. 129, 164705 (2008)JCPSA6000129000016164705000001
1037. Gas binding to Au13, Au12Pd, and Au11Pd2 nanoclusters in the context of catalytic oxidation and reduction reactions
Brad A. Wells et al., J. Chem. Phys. 129, 164712 (2008)JCPSA6000129000016164712000001
1038. Ligand induced ferromagnetism in ZnO nanostructures
Qian Wang et al., J. Chem. Phys. 129, 164714 (2008)JCPSA6000129000016164714000001
1039. The structure, methyl rotation reflected in inelastic and quasielastic neutron scattering and vibrational spectra of 1,2,3,5-tetramethoxybenzene and its 2:1 complex with 1,2,4,5-tetracyanobenzene
Andrzej Pawlukojć et al., J. Chem. Phys. 129, 154506 (2008)JCPSA6000129000015154506000001
1040. Au42: A possible ground-state noble metallic nanotube
Jing Wang et al., J. Chem. Phys. 129, 134705 (2008)JCPSA6000129000013134705000001
1041. Structural, electronic, and magnetic properties of YnO (n=2–14) clusters: Density functional study
Zhi Yang et al., J. Chem. Phys. 129, 124308 (2008)JCPSA6000129000012124308000001
1042. Structural evolution of medium-sized Pdn (n=15–25) clusters from density functional theory
Hualei Zhang et al., J. Chem. Phys. 129, 114302 (2008)JCPSA6000129000011114302000001
1043. Electron-capture decay rate of 7Be@C60 by first-principles calculations based on density functional theory
Tsuguo Morisato et al., Phys. Rev. B 78, 125416 (2008)PRBMDO000078000012125416000001
1044. Mechanism of fullerene hydrogenation by polyamines: Ab initio density functional calculations
Eunja Kim et al., Phys. Rev. B 78, 113404 (2008)PRBMDO000078000011113404000001
1045. CNx nanotubes with pyridinelike structures: p-type semiconductors and Li storage materials
Y. F. Li et al., J. Chem. Phys. 129, 104703 (2008)JCPSA6000129000010104703000001
1046. The geometric, optical, and magnetic properties of the endohedral stannaspherenes M@Sn12 (M=Ti, V, Cr, Mn, Fe, Co, Ni)
Xuan Chen et al., J. Chem. Phys. 129, 094301 (2008)JCPSA6000129000009094301000001
1047. Study of hardness and deformation of brittle materials with a density functional theory
Shujia Zhou et al., J. Appl. Phys. 104, 053508 (2008)JAPIAU000104000005053508000001
1048. Medium-sized double magic metal clusters: Al@Cu54 and Al@Ag54
Yi Gao et al., J. Chem. Phys. 129, 084703 (2008)JCPSA6000129000008084703000001
1049. Strain effect on electronic structures of graphene nanoribbons: A first-principles study
Lian Sun et al., J. Chem. Phys. 129, 074704 (2008)JCPSA6000129000007074704000001
1050. Optical second-harmonic spectroscopy of Au(887) and Au(443) surfaces
Yojiro Maeda et al., Phys. Rev. B 78, 075440 (2008)PRBMDO000078000007075440000001
1051. The structural and electronic properties of InnN(n=1–13) clusters
Wen-Qing Zhang et al., J. Chem. Phys. 129, 064310 (2008)JCPSA6000129000006064310000001
1052. Understanding magnetic interactions in the series A2FeX5·H2O (A=K, Rb; X=Cl, Br). I. Spin densities by polarized neutron diffraction and DFT calculations
Javier Luzón et al., Phys. Rev. B 78, 054414 (2008)PRBMDO000078000005054414000001
1053. Electronic and magnetic properties of manganese and iron-doped GanAsn nanocages (n=7–12)
Jianguang Wang et al., J. Chem. Phys. 129, 044908 (2008)JCPSA6000129000004044908000001
1054. Structural transition of hexagonal tube to rocksalt for (MgO)3n, 2n10
Ruibin Dong et al., J. Chem. Phys. 129, 044705 (2008)JCPSA6000129000004044705000001
1055. Stability, structure, and electronic properties of chemisorbed oxygen and thin surface oxides on Ir(111)
Hong Zhang et al., Phys. Rev. B 78, 045436 (2008)PRBMDO000078000004045436000001
1056. A nanoscale analysis of the leakage current in SiO2 breakdown
Gang Zhang et al., Appl. Phys. Lett. 93, 022901 (2008)APPLAB000093000002022901000001
1057. Structural, mechanical, and electronic properties of ultrathin ZnO nanowires
Baolin Wang et al., Appl. Phys. Lett. 93, 021918 (2008)APPLAB000093000002021918000001
1058. The competition of double-, four-, and three-ring tubular B3n (n=8–32) nanoclusters
Fu-Yang Tian et al., J. Chem. Phys. 129, 024903 (2008)JCPSA6000129000002024903000001
1059. Appearance of the bulk motif in Al clusters
Jiao Sun et al., J. Chem. Phys. 129, 014707 (2008)JCPSA6000129000001014707000001
1060. Atomic structure and magnetic moments in cluster-assembled nanocomposite Fe/Cu films
S. H. Baker et al., Phys. Rev. B 78, 014422 (2008)PRBMDO000078000001014422000001
1061. Surface bonding effects in compound semiconductor nanoparticles: II
H. H. Farrell, J. Vac. Sci. Technol. B 26, 1534 (2008)JVTBD9000026000004001534000001
1062. Monolayer structure of tetracene on Cu (100) surface: Parallel geometry
Weidong Dou et al., J. Chem. Phys. 128, 244706 (2008)JCPSA6000128000024244706000001
1063. Valence electronic properties of n-channel organic materials based on fluorinated derivatives of perylene diimides
Weidong Dou et al., J. Chem. Phys. 128, 244711 (2008)JCPSA6000128000024244711000001
1064. Kondo effect in single cobalt phthalocyanine molecules adsorbed on Au(111) monoatomic steps
Aidi Zhao et al., J. Chem. Phys. 128, 234705 (2008)JCPSA6000128000023234705000001
1065. Electronic structure calculations of liquid-solid interfaces: Combination of density functional theory and modified Poisson-Boltzmann theory
Ryosuke Jinnouchi et al., Phys. Rev. B 77, 245417 (2008)PRBMDO000077000024245417000001
1066. Density functional study of CO adsorption on Scn (n=2–13) clusters
Guangfen Wu et al., J. Chem. Phys. 128, 224315 (2008)JCPSA6000128000022224315000001
1067. Numerical integration of exchange-correlation energies and potentials using transformed sparse grids
Juan I. Rodríguez et al., J. Chem. Phys. 128, 224103 (2008)JCPSA6000128000022224103000001
1068. Theoretical study of hydrogenated Mg, Ca@Al12 clusters
Q. L. Lu et al., J. Chem. Phys. 128, 224707 (2008)JCPSA6000128000022224707000001
1069. Field electron emission enhancement of amorphous carbon through a niobium buffer layer
L. Xu et al., J. Appl. Phys. 103, 114314 (2008)JAPIAU000103000011114314000001
1070. Structural, energetic, and electronic properties of hydrogenated titanium clusters
T. J. Dhilip Kumar et al., J. Chem. Phys. 128, 194714 (2008)JCPSA6000128000019194714000001
1071. Density-functional investigation of metal-silicon cage clusters MSin (M=Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn; n=8–16)
Ling-ju Guo et al., Phys. Rev. B 77, 195417 (2008)PRBMDO000077000019195417000001
1072. Excitons in Si1−xGex nanocrystals: Ab initio calculations
E. L. de Oliveira et al., J. Appl. Phys. 103, 103716 (2008)JAPIAU000103000010103716000001
1073. Structures and electronic properties of small FeBn (n=1–10) clusters
Zhi Yang et al., J. Chem. Phys. 128, 184310 (2008)JCPSA6000128000018184310000001
1074. A new magic titanium-doped gold cluster and orientation dependent cluster-cluster interaction
Ming-Xing Chen et al., J. Chem. Phys. 128, 174305 (2008)JCPSA6000128000017174305000001
1075. Stuffing Improves the Stability of Fullerenelike Boron Clusters
Dasari L. V. K. Prasad et al., Phys. Rev. Lett. 100, 165504 (2008)PRLTAO000100000016165504000001
1076. Density-functional study of structural and electronic properties of SinCn (n=1–10) clusters
Jinyu Hou et al., J. Chem. Phys. 128, 154304 (2008)JCPSA6000128000015154304000001
1077. Search for lowest-energy structure of Zintl dianion Si122−, Ge122−, and Sn122−
Nan Shao et al., J. Chem. Phys. 128, 154326 (2008)JCPSA6000128000015154326000001
1078. Proposal for a New Class of Materials: Spin Gapless Semiconductors
X. L. Wang, Phys. Rev. Lett. 100, 156404 (2008)PRLTAO000100000015156404000001
1079. Embedded-cluster self-consistent partial-wave method: Extending the spatial scale of electronic structure calculations
Frank W. Averill et al., Phys. Rev. B 77, 155109 (2008)PRBMDO000077000015155109000001
1080. Cage and tube structures of medium-sized zinc oxide clusters (ZnO)n (n=24, 28, 36, and 48)
Baolin Wang et al., J. Chem. Phys. 128, 144710 (2008)JCPSA6000128000014144710000001
1081. Structures of MAu16 (M=Ag, Li, Na, and K): How far is the endohedral doping?
Wei Fa et al., J. Chem. Phys. 128, 144307 (2008)JCPSA6000128000014144307000001
1082. Unique magnetic coupling between Mn doped stannaspherenes Mn@Sn12
Anil K. Kandalam et al., Appl. Phys. Lett. 92, 143109 (2008)APPLAB000092000014143109000001
1083. Role of Molecular Orbitals Near the Fermi Level in the Excitation of Vibrational Modes of a Single Molecule at a Scanning Tunneling Microscope Junction
Michiaki Ohara et al., Phys. Rev. Lett. 100, 136104 (2008)PRLTAO000100000013136104000001
1084. 63,65Cu NMR and NQR evidence for an unusual spin dynamics in PrCu2 below 100  K
A. Sacchetti et al., Phys. Rev. B 77, 144404 (2008)PRBMDO000077000014144404000001
1085. Effect of Co doping on catalytic activity of small Pt clusters
T. J. Dhilip Kumar et al., J. Chem. Phys. 128, 124704 (2008)JCPSA6000128000012124704000001
1086. No quenching of magnetic moment for the GenCo (n=1–13) clusters: First-principles calculations
Qun Jing et al., J. Chem. Phys. 128, 124319 (2008)JCPSA6000128000012124319000001
1087. Efficient simple structure red phosphorescent organic light emitting devices with narrow band-gap fluorescent host
Tae Jin Park et al., Appl. Phys. Lett. 92, 113308 (2008)APPLAB000092000011113308000001
1088. Geometry and diameter dependence of the electronic and physical properties of GaN nanowires from first principles
Damien J. Carter et al., Phys. Rev. B 77, 115349 (2008)PRBMDO000077000011115349000001
1089. Morphology of copper nanoparticles in a nitrogen atmosphere: A first-principles investigation
Aloysius Soon et al., Phys. Rev. B 77, 125423 (2008)PRBMDO000077000012125423000001
1090. Nitrogen vacancies in InN: Vacancy clustering and metallic bonding from first principles
X. M. Duan et al., Phys. Rev. B 77, 115207 (2008)PRBMDO000077000011115207000001
1091. Nonadiabatic effects in the dissociation of oxygen molecules at the Al(111) surface
Jörg Behler et al., Phys. Rev. B 77, 115421 (2008)PRBMDO000077000011115421000001
1092. Optical absorption and electronic band structure first-principles calculations of -glycine crystals
M. Z. S. Flores et al., Phys. Rev. B 77, 115104 (2008)PRBMDO000077000011115104000001
1093. NO2 dissociation on Ag(111) revisited by theory
Anders Hellman et al., J. Chem. Phys. 128, 104704 (2008)JCPSA6000128000010104704000001
1094. Efficient simple structure red phosphorescent organic light emitting devices with narrow band-gap fluorescent host
Tae Jin Park et al., APL: Org. Electron. Photonics 1, 104 (2008)APLOEP000001000003000104000001
1095. Ab initio calculation of carbon clusters. II. Relative stabilities of fullerene and nonfullerene C24
Wei An et al., J. Chem. Phys. 128, 084301 (2008)JCPSA6000128000008084301000001
1096. Growth behavior of La@Sin (n=1–21) metal-encapsulated clusters
Qi Peng et al., J. Chem. Phys. 128, 084711 (2008)JCPSA6000128000008084711000001
1097. Stability and magnetic properties of transition metal atoms endohedral BnNn (n=12–28) cages
Jianguang Wang et al., J. Chem. Phys. 128, 084306 (2008)JCPSA6000128000008084306000001
1098. Electronic and magnetic properties of endohedrally doped fullerene Mn@C60: A total energy study
Guangping Li et al., J. Chem. Phys. 128, 074304 (2008)JCPSA6000128000007074304000001
1099. Kinetics-driven anisotropic growth of pentacene thin films
Abdullah Al-Mahboob et al., Phys. Rev. B 77, 035426 (2008)PRBMDO000077000003035426000001
1100. Stability and electronic structure of Si, Ge, and Ti substituted single walled carbon nanotubes
Annia Galano et al., Phys. Rev. B 77, 045111 (2008)PRBMDO000077000004045111000001
1101. Competition between supercluster and stuffed cage structures in medium-sized Gen (n=30–39) clusters
Lu Wang et al., J. Chem. Phys. 128, 024302 (2008)JCPSA6000128000002024302000001
1102. Probing the electronic and structural properties of doped aluminum clusters: MAl (M=Li, Cu, and Au)
R. Pal et al., J. Chem. Phys. 128, 024305 (2008)JCPSA6000128000002024305000001
1103. Structure, stability, and magnetism of ScnAl (n=1–8,12) clusters: Density-functional theory investigations
Fu-Yang Tian et al., Phys. Rev. A 77, 013202 (2008)PLRAAN000077000001013202000001

1104. Niranjan Govind et al., IEEE Sensors Journal 8, 837 (2008)
1105. A B-spline finite element solution of the Kohn–Sham equation for an atom
Zbigniew Romanowski, Modelling and Simulation in Materials Science and Engineering 16, 015003 (2008)
1106. A DFT computational study of phosphine ligand dissociationversushemilability in a Grubbs-type precatalyst containing a bidentate ligand during alkene metathesis
M. Jordaan et al., Molecular Simulation 34, 997 (2008)
1107. A Multilateral Mechanistic Study into Asymmetric Transfer Hydrogenation in Water
Xiaofeng Wu et al., Chemistry - A European Journal 14, 7699 (2008)
1108. A Theoretical Study of Dynamic Behavior of Diphenyldisulphide Molecule on Fe Surface: Novel Ultra-Accelerated Quantum Chemical Molecular Dynamics Approach
Akira Endou et al., Tribology Online 3, 280 (2008)
1109. A combined theoretical–experimental study on the acidity of WOx-ZrO2 systems
Annia Galano et al., Physical Chemistry Chemical Physics 10, 4181 (2008)
1110. A density functional theory study of the hydrodesulfurization reaction of dibenzothiophene to biphenyl on a single-layer NiMoS cluster
Thomas Weber et al., Catalysis Today 130, 170 (2008)
1111. A mechanistic study of CO removal on a small H-saturated platinum cluster
ChengGang Zhou et al., Science China Chemistry 51, 1187 (2008)
1112. A theoretical study on structural and electronic properties of Zr-doped B clusters: ZrBn (n=1–12)
Jian-Gang Yao et al., Chemical Physics 351, 1 (2008)
1113. A ‘Scorpion’ like SWNT/carbon sheet molecular trap
Aned de Leon et al., Chemical Physics Letters 457, 179 (2008)
1114. Ab initio study of the hydrogen chemisorption of single-walled aluminum nitride nanotubes
San Hua Lim et al., Chemical Physics Letters 466, 197 (2008)
1115. Ab initiocalculations of electron affinity and ionization potential of carbon nanotubes
F Buonocore et al., Nanotechnology 19, 025711 (2008)
1116. Ab-initiostructure determination from X-ray powder data and solid-state DFT study of monohydrate and anhydrous cyclohexanespiro-5′-hydantoin
Basab Chattopadhyay et al., Zeitschrift für Kristallographie 223, 591 (2008)
1117. Adsorption of H2O, OH, and O on CuCl(111) Surface: A Density Functional Theory Study
Xia Wang et al., Chinese Journal of Chemical Physics 21, 39 (2008)
1118. Anisotropy in stability and Young’s modulus of hydrogenated silicon nanowires
Li Ma et al., Chemical Physics Letters 452, 183 (2008)
1119. Application of a hybrid quantum mechanics and empirical molecular dynamics multiscale method to carbon nanotubes
X. Zhang et al., The European Physical Journal B (2008)
1120. Barrier properties of small gas molecules in amorphouscis-1,4-polybutadiene estimated by simulation
P. Gestoso et al., Molecular Simulation 34, 1135 (2008)
1121. Bridging the temperature and pressure gaps: close-packed transition metal surfaces in an oxygen environment
Catherine Stampfl et al., Journal of Physics Condensed Matter 20, 184021 (2008)
1122. Chalcanthrene–fullerene complexes: A theoretical study
A.F. Jalbout et al., Journal of Organometallic Chemistry 693, 216 (2008)
1123. Charge transfer driven surface segregation of gold atoms in 13-atom Au–Ag nanoalloys and its relevance to their structural, optical and electronic properties
Fuyi Chen et al., Acta Materialia 56, 2374 (2008)
1124. Cobalt complex based on cyclam for reversible binding of nitric oxide
O. Siri et al., Molecular Simulation 34, 909 (2008)
1125. Computational Study on the Antifreeze Glycoproteins as Inhibitors of Clathrate-Hydrate Formation
Armando Cruz-Torres et al., ChemPhysChem 9, 1630 (2008)
1126. Computational designing of gradient type catalytic membrane: application to the conversion of methanol to ethylene
Abhijit Chatterjee et al., Molecular Simulation 34, 1091 (2008)
1127. Crystal Structure, Safety Performance and Density-Functional Theoretical Investigation of 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105)
Hai-Xia MA et al., Chinese Journal of Chemistry 26, 1997 (2008)
1128. Crystal Structures of Saturn‐Like C50Cl10and Pineapple‐Shaped C64Cl4: Geometric Implications of Double‐ and Triple‐Pentagon‐Fused Chlorofullerenes
Xiao Han et al., Angewandte Chemie 120, 5420 (2008)
1129. Crystal Structures of Saturn‐Like C50Cl10and Pineapple‐Shaped C64Cl4: Geometric Implications of Double‐ and Triple‐Pentagon‐Fused Chlorofullerenes
Xiao Han et al., Angewandte Chemie International Edition 47, 5340 (2008)
1130. Crystal structure prediction could have helped the experimentalists with polymorphism in benzamide
Juergen Thun et al., Molecular Simulation 34, 1359 (2008)
1131. DFT investigation of the TiO2 band shift by nitrogen-containing heterocycle adsorption and implications on dye-sensitized solar cell performance
Hitoshi Kusama et al., Solar Energy Materials and Solar Cells 92, 84 (2008)
1132. DFT study of crystalline nitrosyl compounds
Bernard Delley, Zeitschrift für Kristallographie 223, 329 (2008)
1133. DFT study of urea interaction with potassium chloride surfaces
Ajeet Singh et al., Molecular Simulation 34, 973 (2008)
1134. Decomposition of N2O over the surface of cobalt spinel: A DFT account of reactivity experiments
Witold Piskorz et al., Catalysis Today 137, 418 (2008)
1135. Density Functional Study on Adsorption of NO on AuSe (010) Surface
Xiang-Lan XU et al., Chinese Journal of Chemistry 26, 107 (2008)
1136. Density functional studies on Lewis acidity of alkaline earth metal exchanged faujasite zeolite
P. Mondal et al., Molecular Simulation 34, 1121 (2008)
1137. Density functional study of sulphur hexafluoride (SF6) and its hydrogen derivatives
Marta Kinga Bruska et al., Molecular Simulation 34, 1041 (2008)
1138. Density functional theory studies of hydrostatic compression of crystalline ammonium perchlorate
Weihua Zhu et al., Physical Chemistry Chemical Physics 10, 7318 (2008)
1139. Density functional theory studies of hydrostatic compression of crystalline ammonium perchlorate
Weihua Zhu et al., Physical Chemistry Chemical Physics 10, 7318 (2008)
1140. Design, Synthesis and Anti Flaviviridae Activity of N6-, 5′,3′-O- and 5′,2′-O-Substituted Adenine Nucleoside Analogs
Angela Angusti et al., CHEMICAL&PHARMACEUTICAL BULLETIN 56, 423 (2008)
1141. Detecting the lowest-energy structures of
Wei Fa et al., Physics Letters A 372, 6392 (2008)
1142. Determination of cubic equation of state parameters for pure fluids from first principle solvation calculations
Chieh‐Ming Hsieh et al., AIChE Journal 54, 2174 (2008)
1143. Dimer-induced stabilization of H adsorbate cluster on BN(0001) surface
Philippe F. Weck et al., Physical Chemistry Chemical Physics 10, 5184 (2008)
1144. Dominant role of the interstitial 4d transition-metal in (TM=Y–Cd, Z=0, ±1) icosahedral cages
Chuan-Lu Yang et al., Chemical Physics Letters 457, 49 (2008)
1145. Efficiency of numerical basis sets for predicting the binding energies of hydrogen bonded complexes: Evidence of small basis set superposition error compared to Gaussian basis sets
Yasuji Inada et al., Journal of Computational Chemistry 29, 225 (2008)
1146. Electronic origin of anomalously high shear modulus and intrinsic brittleness of fcc Ir
Sami Kamran et al., Journal of Physics Condensed Matter 20, 085221 (2008)
1147. Electronic properties of dehydrogenated nanodiamonds: A first-principles study
C. Wang et al., Diamond and Related Materials 17, 204 (2008)
1148. Electronic properties of graphene nanoribbons with armchair-shaped edges
S.S. Yu et al., Molecular Simulation 34, 1085 (2008)
1149. Electronic-Type- and Diameter-Dependent Reduction of Single-Walled Carbon Nanotubes Induced by Adsorption of Electron-Donor Molecules
Jing Zhou et al., Small 5, 244 (2008)
1150. Enantiotropically-related polymorphs of {4-(4-chloro-3-fluorophenyl)-2-[4-(methyloxy)phenyl]-1,3-thiazol-5-yl} acetic acid: Crystal structures and multinuclear solid-state NMR
Frederick G. Vogt et al., Journal of Pharmaceutical Sciences 97, 4756 (2008)
1151. Enhancement of CO detection in Al doped graphene
Z.M. Ao et al., Chemical Physics Letters 461, 276 (2008)
1152. Experimental and DFT studies of N2O decomposition over bare and Co-doped magnesium oxide—insights into the role of active sites topology in dry and wet conditions
Paweł Stelmachowski et al., Catalysis Today 137, 423 (2008)
1153. Experimental andab-initio studies of temperature dependent InN decomposition in various ambient
R. Togashi et al., physica status solidi (c) 5, 1518 (2008)
1154. FT-IR spectra of alginic acid block fractions in three species of brown seaweeds
David Leal et al., Carbohydrate Research 343, 308 (2008)
1155. First principles calculations using density matrix divide-and-conquer within the SIESTA methodology
B O Cankurtaran et al., Journal of Physics Condensed Matter 20, 294208 (2008)
1156. First principles study of structural and electronic properties of () clusters
Qiugui Bai et al., Physics Letters A 372, 4545 (2008)
1157. First-principles calculations of ethanethiol adsorption and decomposition on GaN (0001) surface
Chun-Li Hu et al., Applied Surface Science 254, 6514 (2008)
1158. First-principles electronic structure of copper phthalocyanine (CuPc)
Yanting Yang et al., Solid State Communications 148, 559 (2008)
1159. First-principles investigation of the impurity-kink interaction in bcc iron
Tao Yu et al., Chinese Science Bulletin 53, 1796 (2008)
1160. First-principles study of structures and electronic properties of cadmium sulfide clusters
Chu He-Ying et al., Chinese Physics B 17, 2478 (2008)
1161. From Electron Density Flow Towards Activation: Benzene Interacting with Cu(I) and Ag(I) Sites in ZSM-5. DFT Modeling
P. Kozyra et al., Catalysis Letters 126, 241 (2008)
1162. Functionalization of BN nanotubes with dichlorocarbenes
Yafei Li et al., Nanotechnology 19, 015202 (2008)
1163. Functionalized Supramolecular Nanoporous Arrays for Surface Templating
Luís M. A. Perdigão et al., Chemistry - A European Journal 14, 7600 (2008)
1164. Geometric and electronic structures of new endohedral fullerenes: Eu@C72
Mei Chi et al., Journal of Molecular Modeling 14, 465 (2008)
1165. Geometries, stabilities, and electronic properties of (n=9–16) clusters: Density-functional theory investigations
Wen-Jie Zhao et al., Chemical Physics 352, 291 (2008)
1166. H-Bond interactions between silicates and water during zeolite pre-nucleation
Miguel J. Mora-Fonz et al., Physical Chemistry Chemical Physics 10, 6571 (2008)
1167. High-spin versus broken symmetry—Effect of DFT spin density representation on the geometries of three diiron (III) modelcompounds
R. C. Binning et al., Journal of Computational Chemistry 29, 716 (2008)
1168. High-temperature FeS–FeS2 solid-state transitions: Reactions of solid mackinawite with gaseous H2S
Y. Li et al., Journal of Solid State Chemistry 181, 3151 (2008)
1169. Hydrogen dissociative chemisorption and desorption on saturated subnano palladium clusters (Pdn, n = 2–9)
Chenggang Zhou et al., Physical Chemistry Chemical Physics 10, 5445 (2008)
1170. Hydrogen dissociative chemisorption and desorption on saturated subnano palladium clusters (Pdn, n = 2–9)
Chenggang Zhou et al., Physical Chemistry Chemical Physics 10, 5445 (2008)
1171. Infrared Spectroscopy of Dioxouranium(V) Complexes with Solvent Molecules: Effect of Reduction
Gary S. Groenewold et al., ChemPhysChem 9, 1278 (2008)
1172. Interaction of CO and NO with the spinel CuCr2O4 (100) surface: A DFT study
Xiang-Lan Xu et al., International Journal of Quantum Chemistry 108, 1435 (2008)
1173. Interactions of metal-encapsulated fullerenes with solvents
Abraham F. Jalbout et al., International Journal of Quantum Chemistry 108, 1076 (2008)
1174. Investigation of the Correlations Between Nitro Group Charges and Some Properties of Nitro Organic Compounds
Chaoyang Zhang, Propellants Explosives Pyrotechnics 33, 139 (2008)
1175. Lattice-work structure of a TiO2(001) surface studied by STM, core-level spectroscopies and DFT calculations
H. Ariga et al., Chemical Physics Letters 454, 350 (2008)
1176. Li@C60 complexes with amino acids: A theoretical analysis
Abraham F. Jalbout, Journal of Organometallic Chemistry 693, 1143 (2008)
1177. Metal induced molecular nano-extraction
Aned Leon et al., Theoretical Chemistry Accounts 121, 247 (2008)
1178. Modelling of bitumen fragment adsorption on Cu+and Ag+exchanged zeolite nanoparticles
Stanislav R. Stoyanov et al., Molecular Simulation 34, 943 (2008)
1179. Modelling of poly(4-vinyl pyridine) and poly(4-vinyl pyridine)/pyridine composites: structural and optical properties
E. Vaganova et al., Molecular Simulation 34, 981 (2008)
1180. Molecular Packing Prediction and Periodic Calculations on Three Polynitroadamantanes as Potential High Energy Density Compounds
Xiao-Juan XU et al., Chinese Journal of Chemistry 26, 602 (2008)
1181. Molecular physisorption on graphene and carbon nanotubes: a comparativeab initiostudy
Daniel Henwood et al., Molecular Simulation 34, 1019 (2008)
1182. Multiscale modelling of asphaltene disaggregation
Stanislav R. Stoyanov et al., Molecular Simulation 34, 953 (2008)
1183. Neutral zinc(II)O,O-di-alkyldithiopho- sphates—variable temperature31P NMR and quantum chemical study of the ZDDP monomer–dimer equilibrium
J. J. Harrison et al., Magnetic Resonance in Chemistry 46, 115 (2008)
1184. Numerical calculation of overlap and kinetic integrals in prolate spheroidal coordinates
Zbigniew Romanowski, International Journal of Quantum Chemistry 108, 249 (2008)
1185. Numerical calculation of overlap and kinetic integrals in prolate spheroidal coordinates. II
Zbigniew Romanowski, International Journal of Quantum Chemistry 108, 487 (2008)
1186. On the use of fractional charges for computing Fukui functions
George Fitzgerald, Molecular Simulation 34, 931 (2008)
1187. Oscillation of absorption bands of Zn1−xMnxS clusters: an experimental and theoretical study
Sixin Wu et al., Nanotechnology 19, 055703 (2008)
1188. Pair potential for Fe–He
N. Juslin et al., Journal of Nuclear Materials 382, 143 (2008)
1189. Photogeneration of metastable side-on N2 linkage isomers in [Ru(NH3)5N2]Cl2, [Ru(NH3)5N2]Br2 and [Os(NH3)5N2]Cl2
Dominik Schaniel et al., Physical Chemistry Chemical Physics 10, 5531 (2008)
1190. Photogeneration of metastable side-on N2 linkage isomers in [Ru(NH3)5N2]Cl2, [Ru(NH3)5N2]Br2 and [Os(NH3)5N2]Cl2
Dominik Schaniel et al., Physical Chemistry Chemical Physics 10, 5531 (2008)
1191. Potential of mean force calculations using ab initio tight-binding molecular dynamics: Application to N–NO2 bond dissociation in DMNA and HMX
Hong Wang et al., Chemical Physics Letters 457, 26 (2008)
1192. Pseudo-atomic orbitals as basis sets for the O(N) DFT code CONQUEST
A S Torralba et al., Journal of Physics Condensed Matter 20, 294206 (2008)
1193. Quantification of the adsorption properties of simple polar dimers on nanotubes
Aned de Leon, Chemical Physics Letters 457, 174 (2008)
1194. Quantitative approach to evaluate the intramolecular interaction of the appointed and unlinked groups or nonhydrogen atoms within organic compounds
Chaoyang Zhang, Journal of Physical Organic Chemistry 21, 426 (2008)
1195. Reactive molecular dynamics force field for the dissociation of light hydrocarbons on Ni(111)
Bin Liu et al., Molecular Simulation 34, 967 (2008)
1196. Reactivity of silicon-doped carbon nanotubes toward small gaseous molecules in the atmosphere
Guanlun Guo et al., International Journal of Quantum Chemistry 108, 203 (2008)
1197. Reductive Formation of Isospecific Ti Dinuclear Species on a MgCl2(110) Surface in Heterogeneous Ziegler-Natta Catalysts
Toshiaki Taniike et al., Macromolecular Rapid Communications 29, 1472 (2008)
1198. Relative stability of nanosized wurtzite and graphitic ZnO from density functional theory
Bin Wen et al., Chemical Physics Letters 466, 84 (2008)
1199. Representation of Kohn–Sham free atom eigenfunctions by Slater-type orbitals
Zbigniew Romanowski et al., International Journal of Quantum Chemistry 108, 1465 (2008)
1200. SWNT–amino acid interactions: A theoretical study
Aned de Leon et al., Chemical Physics Letters 457, 185 (2008)
1201. Sawtooth-like graphene nanoribbon
Xiaojun Wu et al., Nano Research 1, 40 (2008)
1202. Simulating the structure of amorphous Si0.5C0.5using Lin–Harris molecular dynamics
L.M. Mejía Mendoza et al., Molecular Simulation 34, 989 (2008)
1203. Small hydrocarbon adsorbates on SnO2(110) surfaces: Density functional theory study
M. Viitala et al., Surface Science 602, 3038 (2008)
1204. Solvatochromism of indonaphthol dye
Jin-Seok Bae et al., Fibers and Polymers 9, 659 (2008)
1205. Solvent effect on the reactivity ofCIS-platinum (II) complexes: A density functional approach
Pubalee Sarmah et al., International Journal of Quantum Chemistry 108, 1400 (2008)
1206. Stability and Growth Modes of Ni-C Clusters: A Study based on All-Electron Density Function Theory
Xie Zun et al., Chinese Physics Letters 25, 1270 (2008)
1207. Structural and electronic properties of Bin (n = 2-14) clusters from density-functional calculations
J. M. Jia et al., The European Physical Journal D 47, 359 (2008)
1208. Structural aspects of the anti-cancer drug oxaliplatin: A combined theoretical and experimental study
Prateek Tyagi et al., Polyhedron 27, 3567 (2008)
1209. Structural growth sequences and electronic properties of manganese-doped germanium clusters: MnGen(2–15)
Jianguang Wang et al., Journal of Physics Condensed Matter 20, 335223 (2008)
1210. Structural, electronic and vibrational properties of clusters using density-functional theory
Huaizhong Xing et al., Physics Letters A 372, 4694 (2008)
1211. Structure and magnetic properties of La-doped Sin (n = 1–12, 24) clusters: a density functional theory investigation
T. T. Cao et al., The European Physical Journal D 49, 343 (2008)
1212. Structure, optical properties and defects in nitride (III–V) nanoscale cage clusters
S. A. Shevlin et al., Physical Chemistry Chemical Physics 10, 1944 (2008)
1213. Structures and magnetic ordering of MnnFe (n=1–12) clusters
Bao-Ru Wang et al., Solid State Communications 147, 53 (2008)
1214. Structures of water molecular nanotube induced by axial tensile strains
H. Li et al., Physics Letters A 372, 6288 (2008)
1215. Study of vacancy on diamond (100) (2×1) surface from first-principles
Run Long et al., Applied Surface Science 254, 6478 (2008)
1216. Summary of workshop ‘Theory Meets Industry’—the impact ofab initiosolid state calculations on industrial materials research
E Wimmer, Journal of Physics Condensed Matter 20, 064243 (2008)
1217. Supramolecular assemblies of fluoro-aromatic organic molecules as structure directing agents of microporous materials: Different effects of fluorine
Luis Gómez-Hortigüela et al., Microporous and Mesoporous Materials 109, 494 (2008)
1218. Surface structure of Sn-doped In2O3(111) thin films by STM
Erie H Morales et al., New Journal of Physics 10, 125030 (2008)
1219. Synthesis, characterization and catalytic behaviour of ansa-zirconocene complexes containing tetraphenylcyclopentadienyl rings: X-ray crystal structures of [Zr{Me2Si(η5-C5Ph4)(η5-C5H3R)}Cl2](R=H, But)
Santiago Gómez-Ruiz et al., Journal of Organometallic Chemistry 693, 601 (2008)
1220. Synthesis, characterization, electronic structure and catalytic performance of bimetallic and trimetallic nanoparticles containing tin
John Meurig Thomas et al., Faraday Discussions 138, 301 (2008)
1221. Synthesis, photophysics, theoretical modeling, and electroluminescence of novel 2,7-carbazole-based conjugated polymers with sterically hindered structures
Weihua Tang et al., Journal of Polymer Science Part A Polymer Chemistry 46, 7725 (2008)
1222. The Cyclooligomerisation of Acetylene at Metal Centres
Rong Xu et al., European Journal of Inorganic Chemistry 2008, 2874 (2008)
1223. The adsorption with chiral structure of fluorene-1-carboxylic acid molecules on Cu(110) surface
Fei Song et al., Chemical Physics Letters 452, 275 (2008)
1224. The alloying mechanisms of Re, Ru in the quaternary Ni-based superalloys interface: A first principles calculation
Yun-Jiang Wang et al., Materials Science and Engineering A 490, 242 (2008)
1225. The chemical mechanism of nitrogenase: calculated details of the intramolecular mechanism for hydrogenation of η2-N2 on FeMo-co to NH3
Ian Dance, Dalton Transactions, 5977 (2008)
1226. The cleavage of the methane CH bond over PdO/H-BEA: A density functional theory study
Yun-xiang Pan et al., Applied Surface Science 254, 5587 (2008)
1227. The first-principles study on the doping effect of Re in Ni3Al
Song Yu et al., Progress in Natural Science 18, 861 (2008)
1228. The geometric and magnetic properties of the endohedral plumbaspherene M@Pb12 clusters (M=Sc, Ti, V, Cr, Mn, Fe, Co, Ni)
Xuan Chen et al., Chemical Physics Letters 462, 275 (2008)
1229. The solid-state terahertz spectrum of MDMA (Ecstasy) – A unique test for molecular modeling assignments
Damian G. Allis et al., Chemical Physics Letters 463, 353 (2008)
1230. The structure and stability of Si@Al12Hn (n=1-14) clusters
Q. L. Lu et al., The European Physical Journal D (2008)
1231. Theoretical Study on Electronic and Electrical Properties of Nanostructural ZnO
Zhigang Zhu et al., Japanese Journal of Applied Physics 47, 2999 (2008)
1232. Theoretical analysis of the solid-state terahertz spectrum of the high explosive RDX
Damian G. Allis et al., Chemical Physics Letters 463, 84 (2008)
1233. Theoretical feasibility of CO-activation and Fischer–Tropsch chain growth on mono- and diatomic Ru complexes
Cathrin Welker et al., Journal of Molecular Catalysis A Chemical 288, 75 (2008)
1234. Theoretical studies of IM-12 zeolite for acidic catalysts
Lihua Kang et al., Microporous and Mesoporous Materials 115, 261 (2008)
1235. Theoretical studies on new potential high energy density compounds (HEDCs) adamantyl nitrates from gas to solid
XiaoJuan Xu et al., Science in China Series B: Chemistry 51, 427 (2008)
1236. Theoretical study of the interactions of carbon monoxide with Rh-decorated (8,0) single-walled carbon nanotubes
Jing-Xiang Zhao et al., Materials Chemistry and Physics 110, 411 (2008)
1237. Theoretical study of the mechanism behind thepara-selective nitration of toluene in zeolite H-Beta
Amity Andersen et al., Molecular Simulation 34, 1025 (2008)
1238. Thermal decomposition behaviour of RDX by first-principles molecular dynamics simulation
Jingcheng Xu et al., Molecular Simulation 34, 961 (2008)
1239. Towards tuning of surface properties by atomic and molecular adsorption on boron-terminated cubic boron nitride (111) surface: A first-principles study
Man-Fai Ng et al., Diamond and Related Materials 17, 2048 (2008)
1240. Transport properties of an armchair carbon nanotube with a double vacancy under stretching
Zi Li et al., Journal of Physics Condensed Matter 20, 345225 (2008)
1241. Underpotential deposition of hydrogen on Pt(111): a combined direct molecular dynamics/density functional theory study
Juan J. Mateo et al., Molecular Simulation 34, 1065 (2008)
1242. Unusual 2D assembly of the paddle wheel Cd2(COO)4 units in a luminescent complex
Yi-Hang Wen et al., Inorganic Chemistry Communications 11, 659 (2008)
1243. Vibrational spectroscopy of anionic nitrate complexes of UO22+ and Eu3+ isolated in the gas phase
G. S. Groenewold et al., Physical Chemistry Chemical Physics 10, 1192 (2008)
1244. Wetting of paracetamol surfaces studied by DMol3‐COSMO calculations
T. Todorova et al., Molecular Simulation 34, 1013 (2008)
1245. X-Ray Absorption Spectroscopy of Cuprous-Thiolate Clusters inSaccharomyces cerevisiaeMetallothionein
Limei Zhang et al., Chemistry&Biodiversity 5, 2042 (2008)
1246. Stability of small Pdn (n=1–7) clusters on the basis of structural and electronic properties: A density functional approach
Bulumoni Kalita et al., J. Chem. Phys. 127, 244306 (2007)JCPSA6000127000024244306000001
1247. A density functional study of YnAl (n=1–14) clusters
Gao-feng Zhao et al., J. Chem. Phys. 127, 234312 (2007)JCPSA6000127000023234312000001
1248. The far-infrared spectra of neutral and cationic niobium clusters: Nb to Nb
André Fielicke et al., J. Chem. Phys. 127, 234306 (2007)JCPSA6000127000023234306000001
1249. The structural and electronic properties of Ag-adsorbed (SiO2)n (n=1–7) clusters
Gao-feng Zhao et al., J. Chem. Phys. 127, 234705 (2007)JCPSA6000127000023234705000001
1250. Imaging the interface of epitaxial graphene with silicon carbide via scanning tunneling microscopy
G. M. Rutter et al., Phys. Rev. B 76, 235416 (2007)PRBMDO000076000023235416000001
1251. How cationic gold clusters respond to a single sulfur atom
Hagos Woldeghebriel et al., J. Chem. Phys. 127, 224708 (2007)JCPSA6000127000022224708000001
1252. Molecular dynamics simulation of nanocolloidal amorphous silica particles: Part I
S. Jenkins et al., J. Chem. Phys. 127, 224711 (2007)JCPSA6000127000022224711000001
1253. Study on the interaction between tetracene and Cu(110) surface
Weidong Dou et al., J. Chem. Phys. 127, 224709 (2007)JCPSA6000127000022224709000001
1254. Density-functional calculations of Esterel twinning in quartz
Bernard Delley et al., Phys. Rev. B 76, 224106 (2007)PRBMDO000076000022224106000001
1255. Effects of nitrogenation on single-walled carbon nanotubes within density functional theory
San Hua Lim et al., Phys. Rev. B 76, 195406 (2007)PRBMDO000076000019195406000001
1256. Surface structure of SrTiO3(001)
R. Herger et al., Phys. Rev. B 76, 195435 (2007)PRBMDO000076000019195435000001
1257. Transformation from chemisorption to physisorption with tube diameter and gas concentration: Computational studies on NH3 adsorption in BN nanotubes
Yafei Li et al., J. Chem. Phys. 127, 184705 (2007)JCPSA6000127000018184705000001
1258. Efficient density-functional theory integrations by locally augmented radial grids
Jürgen Gräfenstein et al., J. Chem. Phys. 127, 164113 (2007)JCPSA6000127000016164113000001
1259. First-principles study of interaction between H2 molecules and BN nanotubes with BN divacancies
Shuanglin Hu et al., J. Chem. Phys. 127, 164718 (2007)JCPSA6000127000016164718000001
1260. Structural properties of silver nanowires from atomistic descriptions
Jianming Jia et al., Phys. Rev. B 76, 165420 (2007)PRBMDO000076000016165420000001
1261. Tuning ferroelectricity of niobium clusters by oxygen chemisorption
Wei Fa et al., J. Chem. Phys. 127, 134704 (2007)JCPSA6000127000013134704000001
1262. Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
Joost VandeVondele et al., J. Chem. Phys. 127, 114105 (2007)JCPSA6000127000011114105000001
1263. Ab initio simulation of the structural and electronic properties of aluminosilicate and aluminogermanate natotubes with imogolite-like structure
Fernando Alvarez-Ramírez, Phys. Rev. B 76, 125421 (2007)PRBMDO000076000012125421000001
1264. Effect of small shape changes on the optical response of highly symmetric silicon quantum dots
S. G. Hao et al., Phys. Rev. B 76, 081305 (R) (2007)PRBMDO000076000008081305000001
1265. Exohedral silicon fullerenes: SiNPtN/2 (20N60)
Yong Pei et al., J. Chem. Phys. 127, 044704 (2007)JCPSA6000127000004044704000001
1266. From SinNi to Ni@Sin: An investigation of configurations and electronic structure
Jing Wang et al., Phys. Rev. B 76, 035406 (2007)PRBMDO000076000003035406000001
1267. Neutral and charged embedded clusters of Mn in doped GaN from first principles
X. Y. Cui et al., Phys. Rev. B 76, 045201 (2007)PRBMDO000076000004045201000001
1268. Structures and magnetic moments of Fe-C clusters
Qing-Min Ma et al., Phys. Rev. B 76, 035412 (2007)PRBMDO000076000003035412000001
1269. Representing molecule-surface interactions with symmetry-adapted neural networks
Jörg Behler et al., J. Chem. Phys. 127, 014705 (2007)JCPSA6000127000001014705000001
1270. Theoretical study of the electrical transport of nickel nanowires and a single atomic chain
H. Li et al., J. Appl. Phys. 102, 013702 (2007)JAPIAU000102000001013702000001
1271. Binding energy, vapor pressure, and melting point of semiconductor nanoparticles
H. H. Farrell et al., J. Vac. Sci. Technol. B 25, 1441 (2007)JVTBD9000025000004001441000001
1272. Preferential segregation of Pd atoms in the Ag-Pd bimetallic cluster: Density functional theory and molecular dynamics simulation
Hyun You Kim et al., Phys. Rev. B 75, 212105 (2007)PRBMDO000075000021212105000001
1273. Ab initio full-potential fully relativistic study of atomic carbon, nitrogen, and oxygen chemisorption on the (111) surface of -Pu
Raymond Atta-Fynn et al., Phys. Rev. B 75, 195112 (2007)PRBMDO000075000019195112000001
1274. Density functional theory study of hydrogen adsorption on Al12 cages
Alexander Goldberg et al., Phys. Rev. B 75, 195403 (2007)PRBMDO000075000019195403000001
1275. Embedded clustering in Cr-doped AlN: Evidence for general behavior in dilute magnetic III-nitride semiconductors
X. Y. Cui et al., J. Appl. Phys. 101, 103917 (2007)JAPIAU000101000010103917000001
1276. Interaction of adsorbates with electric-field fluctuations near surfaces: Nonradiative lifetimes and energy-level shifts
D. L. Mills et al., Phys. Rev. B 75, 205439 (2007)PRBMDO000075000020205439000001
1277. Field emission properties of N-doped capped single-walled carbon nanotubes: A first-principles density-functional study
L. Qiao et al., J. Chem. Phys. 126, 164702 (2007)JCPSA6000126000016164702000001
1278. Water-gas-shift reaction on metal nanoparticles and surfaces
Ping Liu et al., J. Chem. Phys. 126, 164705 (2007)JCPSA6000126000016164705000001
1279. First-principles investigation of 3d transition elements in L10 TiAl
Hong-Li Dang et al., J. Appl. Phys. 101, 083702 (2007)JAPIAU000101000008083702000001
1280. Spatial distribution and magnetism in poly-Cr-doped GaN from first principles
X. Y. Cui et al., Phys. Rev. B 75, 155205 (2007)PRBMDO000075000015155205000001
1281. Structural, electronic, and magnetic properties of Scn (n=2–18) clusters from density functional calculations
Jinlan Wang, Phys. Rev. B 75, 155422 (2007)PRBMDO000075000015155422000001
1282. Structure and spectral characteristics of the nanoalloy Ag3Au10
F. Y. Chen et al., Appl. Phys. Lett. 90, 153123 (2007)APPLAB000090000015153123000001
1283. Nonadiabatic potential-energy surfaces by constrained density-functional theory
Jörg Behler et al., Phys. Rev. B 75, 115409 (2007)PRBMDO000075000011115409000001
1284. Thermodynamic stability and structure of copper oxide surfaces: A first-principles investigation
Aloysius Soon et al., Phys. Rev. B 75, 125420 (2007)PRBMDO000075000012125420000001
1285. Computational study of hydrogen storage in organometallic compounds
Philippe F. Weck et al., J. Chem. Phys. 126, 094703 (2007)JCPSA6000126000009094703000001
1286. First-principles calculations of second- and third-order elastic constants for single crystals of arbitrary symmetry
Jijun Zhao et al., Phys. Rev. B 75, 094105 (2007)PRBMDO000075000009094105000001
1287. Surface of Strontium Titanate
R. Herger et al., Phys. Rev. Lett. 98, 076102 (2007)PRLTAO000098000007076102000001
1288. Density functional theory study of the clean and hydrated hematite (102) surfaces
Cynthia S. Lo et al., Phys. Rev. B 75, 075425 (2007)PRBMDO000075000007075425000001
1289. Questioning the existence of a unique ground-state structure for Si clusters
Waldemar Hellmann et al., Phys. Rev. B 75, 085411 (2007)PRBMDO000075000008085411000001
1290. Magnetic properties of transition-metal impurities in silicon quantum dots
Li Ma et al., Phys. Rev. B 75, 045312 (2007)PRBMDO000075000004045312000001
1291. A DFT Study of the Heme Role in the N-Demethylation of Theophylline Mediated by Compound I of Cytochrome P450
Mohamed Ismael et al., MATERIALS TRANSACTIONS 48, 730 (2007)
1292. A DFT-study on the acidity of Mo–O–Al-clusters
E. van Steen et al., Journal of Molecular Catalysis A Chemical 266, 254 (2007)
1293. A combined molecular dynamics/density-functional theoretical study on the structure and electronic properties of hydrating water molecules in the minor groove of decameric DNA duplex
Takayuki Tsukamoto et al., Chemical Physics Letters 441, 136 (2007)
1294. A density functional study of Y[sub n]Al (n=1–14) clusters
Gao-feng Zhao et al., The Journal of Chemical Physics 127, 234312 (2007)
1295. A density functional study of atomic oxygen and carbon adsorptions on (100) surface of γ-Uranium
Pratik P Dholabhai et al., Physica Scripta 75, 506 (2007)
1296. A density functional study on water-sulfuric acid-ammonia clusters and implications for atmospheric cluster formation
Theo Kurtén et al., Journal of Geophysical Research 112, D04210 (2007)
1297. A new aspect of heterogeneous catalysis: Highly reactive cis-(NO)2 dimer and Eley–Rideal mechanism for NO–CO reaction on a Co-dimer/γ-alumina catalyst
Toshiaki Taniike et al., Chemical Physics Letters 443, 66 (2007)
1298. A nonorthogonal tight-binding model for hydrocarbon molecules and nanostructures
J. Zhao et al., Molecular Simulation 33, 703 (2007)
1299. A strategy for predicting the crystal structures of flexible molecules: the polymorphism of phenobarbital
G. M. Day et al., Physical Chemistry Chemical Physics 9, 1693 (2007)
1300. Activity of CeOx and TiOx Nanoparticles Grown on Au(111) in the Water-Gas Shift Reaction
J. A. Rodriguez et al., Science 318, 1757 (2007)
1301. Adsorption of NO, NO2, pyridine and pyrrole on α-Mo2C(0001): A DFT study
Jun Ren et al., Surface Science 601, 1599 (2007)
1302. Alloying solid solution strengthening of Fe–Ga alloys: a first-principles study
Kuiying Chen et al., Journal of Physics D Applied Physics 40, 3268 (2007)
1303. Aluminum distribution in high-silica mordenite
Baowang Lu et al., Journal of Porous Materials 14, 89 (2007)
1304. An Explanation for the Very Large Breathing Effect of a Metal–Organic Framework during CO2 Adsorption
C. Serre et al., Advanced Materials 19, 2246 (2007)
1305. Antagonistic effect of superplasticizer and colloidal nano-silica in the hydration of Alite and Belite pastes
Joakim Björnström et al., Journal of Materials Science 42, 3901 (2007)
1306. Application of the Reactivity Index to Propose Intra and Intermolecular Reactivity in Metal Cluster Interaction over Oxide Surface
Abhijit Chatterjee et al., MATERIALS TRANSACTIONS 48, 2152 (2007)
1307. Assignment of the lowest-lying THz absorption signatures in biotin and lactose monohydrate by solid-state density functional theory
D.G. Allis et al., Chemical Physics Letters 440, 203 (2007)
1308. Atoms in molecules theory for exploring the nature of the MoS2 catalyst edges sites
Yosslen Aray et al., Journal of Molecular Catalysis A Chemical 265, 32 (2007)
1309. Characterization of Dimers of Hydroquinone Glucosides Produced by Peroxidase-Catalyzed Polymerization
Taro KISO et al., Bioscience Biotechnology and Biochemistry 71, 1083 (2007)
1310. Characterizing and Manipulating Individual Molecules by Scanning Tunneling Microscopy
Bin Li et al., Chinese Journal of Chemical Physics 20, 468 (2007)
1311. Coadsorption and Support-Mediated Interaction of Ti Species with Ethyl Benzoate in MgCl2-Supported Heterogeneous Ziegler-Natta Catalysts Studied by Density Functional Calculations
Toshiaki Taniike et al., Macromolecular Rapid Communications 28, 1918 (2007)
1312. Computational investigation of ethene trimerisation catalysed by cyclopentadienyl chromium complexes
Burgert Blom et al., Inorganica Chimica Acta 360, 2890 (2007)
1313. Computational spectroscopy and DFT investigations into nitrogen and oxygen bond breaking and bond making processes in model deNOx and deN2O reactions
Piotr Pietrzyk et al., Catalysis Today 119, 219 (2007)
1314. Concentrated Fe(III)–nitrilotriacetate solutions: study by Raman spectroscopy andab initio calculations
Stéphane Loridant et al., Journal of Raman Spectroscopy 38, 44 (2007)
1315. Configurations, Electronic Structure and Magnetic Ordering of Small Manganese Clusters
Ma Qing-Min et al., Chinese Physics Letters 24, 1908 (2007)
1316. Convenient conversion of crystalline layered silicate octosilicate into RWR-type zeolite by acetic acid intercalation
Yasunori Oumi et al., New Journal of Chemistry 31, 593 (2007)
1317. Cyclic voltammetry modeling, geometries, and electronic properties for metallofullerene complexes withμ3-η2:η2:η2-C60bonding mode
Kyoung Hoon Kim et al., Journal of Computational Chemistry 28, 1100 (2007)
1318. DFT studies of functionalized carbon nanotubes and fullerenes as nanovectors for drug delivery of antitubercular compounds
Marco Gallo et al., Chemical Physics Letters 447, 105 (2007)
1319. DFT study on pathways of partial oxidation of DME under cold plasma conditions
Yun-xiang Pan et al., Fuel Processing Technology 88, 967 (2007)
1320. Database guided conformation selection in crystal structure prediction of alanine
Timothy G. Cooper et al., CrystEngComm 9, 595 (2007)
1321. Density Functional Calculations for Electronic and Steric Effects of Ethyl Benzoate on Various Ti Species in MgCl2-Supported Ziegler-Natta Catalysts
Toshiaki Taniike et al., Macromolecular Symposia 260, 98 (2007)
1322. Density functional theory calculations of ozone adsorption on sidewall single-wall carbon nanotubes with Stone-Wales defects
Brahim Akdim et al., Chemical Physics Letters 445, 281 (2007)
1323. Deprotonation Mechanism of NH4+ in theEscherichia coli Ammonium Transporter AmtB: Insight from QM and QM/MM Calculations
Zexing Cao et al., Angewandte Chemie International Edition 46, 6811 (2007)
1324. Deprotonation Mechanism of NH4+ in theEscherichia coli Ammonium Transporter AmtB: Insight from QM and QM/MM Calculations
Zexing Cao et al., Angewandte Chemie 119, 6935 (2007)
1325. Designing carbon nanoframeworks tailored for hydrogen storage
Philippe F. Weck et al., Chemical Physics Letters 439, 354 (2007)
1326. Development of Constraint Algorithm for the Number of Electrons in Molecular Orbitals Consisting Mainly 4fAtomic Orbitals of Rare-Earth Elements and Its Introduction to Tight-Binding Quantum Chemical Molecular Dynamics Method
Akira Endou et al., Japanese Journal of Applied Physics 46, 2505 (2007)
1327. Dicarbonylrhodium(I) complexes of aminophenols and their catalytic carbonylation reaction
Manab Sharma et al., Applied Organometallic Chemistry 21, 255 (2007)
1328. Direct molecular dynamics and density-functional theoretical study of the electrochemical hydrogen oxidation reaction and underpotential deposition of H on Pt(111)
Yasuyuki Ishikawa et al., Journal of Electroanalytical Chemistry 607, 37 (2007)
1329. Does Metabolism of (S)-N-[1-(3-Morpholin-4-ylphenyl)ethyl]-3-phenylacrylamide Occur at the Morpholine Ring? Quantum Mechanical and Molecular Dynamics Studies
Abdul Rajjak Shaikh et al., MATERIALS TRANSACTIONS 48, 740 (2007)
1330. Doping Golden Buckyballs: Cu@Au16− and Cu@Au17− Cluster Anions
Lei-Ming Wang et al., Angewandte Chemie 119, 2973 (2007)
1331. Doping Golden Buckyballs: Cu@Au16− and Cu@Au17− Cluster Anions
Lei-Ming Wang et al., Angewandte Chemie International Edition 46, 2915 (2007)
1332. Doping effects on metallic and semiconductor single-wall carbon nanotubes
F. Buonocore, Philosophical Magazine 87, 1097 (2007)
1333. Effects of charge on the structures and spin moments of Ni13cluster
Xie Zun et al., Chinese Physics 16, 3637 (2007)
1334. Effects of doping nitrogen atoms on the structure and electronic properties of zigzag single-walled carbon nanotubes through first-principles calculations
S S Yu et al., Nanotechnology 18, 165702 (2007)
1335. Electronic structures of CuPc on a Ag(110) surface
Fei Song et al., Journal of Physics Condensed Matter 19, 136002 (2007)
1336. Electronic, morphological and transport properties of 6,13-pentacenequinone thin films: Theory and experiments
P. Parisse et al., Organic Electronics 8, 498 (2007)
1337. Elucidating the Coordination Chemistry and Mechanism of Biological Nitrogen Fixation
Ian Dance, Chemistry - An Asian Journal 2, 936 (2007)
1338. Enhanced stability of Al7H3 and Al7H7 clusters
Ming-Xing Chen et al., Chemical Physics Letters 439, 270 (2007)
1339. First principles study of small palladium cluster growth and isomerization
Chen Luo et al., International Journal of Quantum Chemistry 107, 1632 (2007)
1340. First-principles Periodic Density Functional Study of CO Adsorption on Spinel-type CuCr2O4(100) Surface
Xiang-lan Xu et al., Chinese Journal of Chemical Physics 20, 557 (2007)
1341. First-principles approach to the electronic structure in the pentacene thin film polymorph
P Parisse et al., Journal of Physics Condensed Matter 19, 106209 (2007)
1342. First-principles calculation and X-ray absorption fine structure analysis of Fe doping mechanism for semi-insulating GaN growth on GaAs substrates
R. Togashi et al., physica status solidi (b) 244, 1862 (2007)
1343. First-principles density-functional investigation of the effect of water on the field emission of carbon nanotubes
L Qiao et al., Nanotechnology 18, 155707 (2007)
1344. First-principles study of a single Ti atom adsorbed on silicon carbide nanotubes and the corresponding adsorption of hydrogen molecules to the Ti atom
Tiezhu Meng et al., Chemical Physics Letters 437, 224 (2007)
1345. First-principles study of hydrogen-passivated single-crystalline silicon nanotubes: electronic and optical properties
Ming Ni et al., Nanotechnology 18, 505707 (2007)
1346. First-principles study of single-crystal uranium mono- and dinitride
Philippe F. Weck et al., Chemical Physics Letters 443, 82 (2007)
1347. First-principles study of structural evolution of medium-sized SiNclusters (41 N 50) within stuffed fullerene cages
J. Wang et al., The European Physical Journal D 45, 289 (2007)
1348. Fully Relativistic Calculations of Magneto-Optical Kerr Effect
Ming-Fang Li et al., Journal of the Physical Society of Japan 76, 054702 (2007)
1349. Generation of one light-induced metastable nitrosyl linkage isomer in [Pt(NH3)4Cl(NO)]Cl2 in the red spectral range
Dominik Schaniel et al., Physical Chemistry Chemical Physics 9, 5149 (2007)
1350. Geometrical and electronic properties of GanN2 clusters: A density-functional investigation
Bin Song et al., Physics Letters A 366, 324 (2007)
1351. Geometrical characterization of adenine and guanine on Cu(110) by NEXAFS, XPS, and DFT calculation
Masashi Furukawa et al., Surface Science 601, 5433 (2007)
1352. Hydrodenitrogenation of indole over Mo2C catalyst: Insights into mechanistic events through DFT modeling
Witold Piskorz et al., Catalysis Today 119, 39 (2007)
1353. Hydrogen catalysis and scavenging action of Pd-POSS nanoparticles
Amitesh Maiti et al., Chemical Physics Letters 440, 244 (2007)
1354. Inelastic neutron scattering and periodic DFT studies of crystalline aromatic materials: Azulene. A test of ab initio methods
Nina Verdal et al., Chemical Physics Letters 437, 38 (2007)
1355. Inelastic neutron scattering and periodic DFT studies of crystalline aromatic materials: Biphenylene – A Mills–Nixon molecule
Nina Verdal et al., Chemical Physics Letters 434, 241 (2007)
1356. Interaction between Fe and single-walled carbon nanotube near the entrance
Yohei Kudo et al., Journal of Physics Conference Series 61, 633 (2007)
1357. Interaction of photoactive catechol with TiO2 anatase (101) surface: A periodic density functional theory study
Ying Xu et al., Chemical Physics 331, 275 (2007)
1358. Interpreting STM image and tunneling-current-induced rotation of cis-2-butene on a Pd(110) surface
Sang Uck Lee et al., Chemical Physics Letters 435, 90 (2007)
1359. Iron–carbon clusters: Geometric structures and interconversions
Hugh H. Harris et al., Polyhedron 26, 250 (2007)
1360. Lattice vibration of Sr3TaGa3Si2O14 single crystal
Yingfeng Li et al., physica status solidi (b) 244, 518 (2007)
1361. LiAl-substitution into the MgH2 structure may improve the hydrogen storage processes
Jian-jie Liang, Journal of Alloys and Compounds 446447, 72 (2007)
1362. Lowest-energy endohedral fullerene structure of Si60from a genetic algorithm and density-functional theory
Jijun Zhao et al., Journal of Physics Condensed Matter 19, 226208 (2007)
1363. Lowest-energy structures of AlnPn (n=1–9) clusters from density functional theory
Jijun Zhao et al., Chemical Physics Letters 443, 29 (2007)
1364. Mechanical behaviour of BC3compound and pure carbon nanotubes with topological defects
Xu Guo et al., Nanotechnology 18, 105705 (2007)
1365. Mechanism of two-dimensional chiral growth of 6,13-pentacenequinone thin films on Si(111)
A. Al-Mahboob et al., Surface Science 601, 1311 (2007)
1366. Merging two traditional methods: the Hartree–Fock and the Heitler–London and adding density functional correlation corrections
Enrico Clementi et al., Theoretical Chemistry Accounts 118, 453 (2007)
1367. Metallization of ZnO nanowires from partial hydrogen adsorption
Jianming Jia et al., Nanotechnology 18, 455708 (2007)
1368. Mid-infrared vibrational spectra of discrete acetone-ligated cerium hydroxide cations
G. S. Groenewold et al., Physical Chemistry Chemical Physics 9, 596 (2007)
1369. Modelling nucleation and nano-particle structures
M. J. Mora-Fonz et al., Molecular Physics 105, 177 (2007)
1370. NO adsorption on triangular Mo28S60 cluster
Xiao-Dong Wen et al., Chemical Physics Letters 436, 209 (2007)
1371. Native defects and impurities in Zn3N2: first-principle studies using gradient-correction approximation
R Long et al., Physica Scripta 129, 340 (2007)
1372. Nature of the NiMoS catalyst edge sites: An atom in molecules theory and electrostatic potential studies
Yosslen Aray et al., Journal of Molecular Catalysis A Chemical 271, 105 (2007)
1373. New insights into the enantioselectivity in the hydrogenation of prochiral ketones
Samuel A. French et al., Chemical Communications, 2381 (2007)
1374. Nitrogen adsorption and thin surface nitrides on Cu(111) from first-principles
Aloysius Soon et al., Surface Science 601, 4775 (2007)
1375. Optimized atomic-like orbitals for first-principles tight-binding molecular dynamics
M.A. Basanta et al., Computational Materials Science 39, 759 (2007)
1376. Optimizing the formula of rare earth-bearing materials: A computational chemistry investigation
Marjorie Bertolus et al., International Journal of Quantum Chemistry 107, 712 (2007)
1377. Oxidation mechanism in the metabolism of (S)-N-[1-(3-morpholin-4-ylphenyl)ethyl]-3-phenylacrylamide on oxyferryl active site in CYP3A4 Cytochrome: DFT modeling
Abdul Rajjak Shaikh et al., Journal of Molecular Modeling 13, 851 (2007)
1378. Photogeneration of two metastable NO linkage isomers with high populations of up to 76% in trans-[RuCl(py)4(NO)][PF6]2??H2O
Dominik Schaniel et al., Physical Chemistry Chemical Physics 9, 3717 (2007)
1379. Quantum chemical modelling of oxygen reduction on cobalt hydroxide and oxyhydroxide
J.R. Tobias Johnsson Wass et al., Journal of Electroanalytical Chemistry 599, 295 (2007)
1380. Relative stability of hydrogenated nanodiamond and nanographite from density function theory
Bin Wen et al., Chemical Physics Letters 441, 318 (2007)
1381. Spectral broadening due to long-range Coulomb interactions in the molecular metal TTF-TCNQ
L. Cano-Cortés et al., The European Physical Journal B 56, 173 (2007)
1382. Spin-polarized electron current from carbon-doped open armchair boron nitride nanotubes: Implication for nano-spintronic devices
Gang Zhou et al., Chemical Physics Letters 437, 83 (2007)
1383. Stability and magnetic properties of Fe encapsulating in silicon nanotubes
Jianguang Wang et al., Nanotechnology 18, 235705 (2007)
1384. Strong templating effect of TEAOH in the hydrothermal genesis of the AlPO4-5 molecular sieve: Experimental and computational investigations
Mohamed Elanany et al., Journal of Molecular Catalysis A Chemical 270, 295 (2007)
1385. Structural and electronic properties of a trimetallic nanoparticle catalyst: Ru5PtSn
Henrik Grönbeck et al., Chemical Physics Letters 443, 337 (2007)
1386. Structural and physico-chemical properties of high-silica mordenite
Yasunori Oumi et al., Microporous and Mesoporous Materials 101, 127 (2007)
1387. Structural evolution of subnano platinum clusters
Aihua Nie et al., International Journal of Quantum Chemistry 107, 219 (2007)
1388. Structure and magnetic properties of cobalt doped () clusters
Jianguang Wang et al., Physics Letters A 367, 335 (2007)
1389. Structures and magnetic properties of AunTi2 + (n  \$\leqslant\$  7) clusters
M. X. Chen et al., The European Physical Journal D 41, 513 (2007)
1390. Structures, binding energies and magnetic moments of small iron clusters: A study based on all-electron DFT
Qing-Min Ma et al., Solid State Communications 142, 114 (2007)
1391. Structures, stabilities and magnetic moments of small lanthanum–nickel clusters
Na Liu et al., Chemical Physics Letters 436, 184 (2007)
1392. Synthesis and characterization of near-infrared absorption tin octabutoxy naphthalocyanines
Cheolbeom Bae et al., Polyhedron 26, 2810 (2007)
1393. The Tautomerism of 5-Amino-3-oxo-1,2,4-thiadiazole: An Experimental and Theoretical Study
Arantxa Encinas et al., European Journal of Organic Chemistry 2007, 5603 (2007)
1394. The effect of framework organic moieties on the acidity of zeolites: A DFT study
Mohamed Elanany et al., Journal of Molecular Catalysis A Chemical 263, 195 (2007)
1395. The molecular structure and dynamics of 2-aminopyridine-3-carboxylic acid by X-ray diffraction at 100K, inelastic neutron scattering, infrared, Raman spectroscopy and from first principles calculations
A. Pawlukojć et al., Chemical Physics Letters 437, 32 (2007)
1396. The stability and electronic structure of single-walled ZnO nanotubes by density functional theory
Baolin Wang et al., Nanotechnology 18, 345706 (2007)
1397. Theoretical Analysis for Surface Reconstruction of AlN and InN in the Presence of Hydrogen
Hikari Suzuki et al., Japanese Journal of Applied Physics 46, 5112 (2007)
1398. Theoretical Investigation on Electrical and Electronic Properties of Carbon Materials
Arunabhiram Chutia et al., Japanese Journal of Applied Physics 46, 2650 (2007)
1399. Theoretical Study on the Electronic and Electrical Properties of p-Type Transparent Conducting Metal Oxides
Chen Lv et al., Japanese Journal of Applied Physics 46, 2603 (2007)
1400. Theoretical study on AlnO2 (n = 1–10) clusters and O2 adsorption on the Al(111) surface
Jiao Sun et al., International Journal of Quantum Chemistry 107, 1915 (2007)
1401. To the nanoscale, and beyond!
Giulio Scocchi et al., Fluid Phase Equilibria 261, 366 (2007)
1402. Unmasking Melon by a Complementary Approach Employing Electron Diffraction, Solid-State NMR Spectroscopy, and Theoretical Calculations—Structural Characterization of a Carbon Nitride Polymer
Bettina V. Lotsch et al., Chemistry - A European Journal 13, 4969 (2007)
1403. Effects of Ring-Metalated Phthalocyanine Compounds on the Performance of an Ni/MH Battery
Fang Wang et al., J. Electrochem. Soc. 153, A2342 (2006)JESOAN0001530000120A2342000001
1404. Shell structures of sodium nanowires from atomistic simulations
Jianming Jia et al., Phys. Rev. B 74, 205420 (2006)PRBMDO000074000020205420000001
1405. Migration Energy of He in W Revisited by Ab Initio Calculations
Charlotte S. Becquart et al., Phys. Rev. Lett. 97, 196402 (2006)PRLTAO000097000019196402000001
1406. A density functional theory study of the dissociation of H2 on gold clusters: Importance of fluxionality and ensemble effects
L. Barrio et al., J. Chem. Phys. 125, 164715 (2006)JCPSA6000125000016164715000001
1407. Effects of vacancy-carboxyl pair functionalization on electronic properties of carbon nanotubes
Chenchen Wang et al., Appl. Phys. Lett. 89, 173130 (2006)APPLAB000089000017173130000001
1408. Structures and relative stability of neutral gold clusters: Aun (n=15–19)
Satya Bulusu et al., J. Chem. Phys. 125, 154303 (2006)JCPSA6000125000015154303000001
1409. Symmetry-mediated H2O diffusion on Al{100}
Jibiao Li et al., Phys. Rev. B 74, 153415 (2006)PRBMDO000074000015153415000001
1410. Coexistence of ferroelectricity and ferromagnetism in tantalum clusters
Wei Fa et al., J. Chem. Phys. 125, 114305 (2006)JCPSA6000125000011114305000001
1411. The microwave spectrum of a two-top peptide mimetic: The N-acetyl alanine methyl ester molecule
David F. Plusquellic et al., J. Chem. Phys. 125, 104312 (2006)JCPSA6000125000010104312000001
1412. Near homogeneous variation of potentials in large systems and the electronic structure of molecular quantum dots
Ji Luo et al., J. Chem. Phys. 125, 094702 (2006)JCPSA6000125000009094702000001
1413. Adsorption of O2 on tubelike Au24 and Au clusters
Chuanfu Luo et al., J. Chem. Phys. 125, 084707 (2006)JCPSA6000125000008084707000001
1414. Structure and stability of the Al14 halides Al14I (n=1–11): Can we regard the Al14 core as an alkaline earthlike superatom?
Young-Kyu Han et al., J. Chem. Phys. 125, 084101 (2006)JCPSA6000125000008084101000001
1415. Superhard Nitride-Based Nanocomposites: Role of Interfaces and Effect of Impurities
Shiqiang Hao et al., Phys. Rev. Lett. 97, 086102 (2006)PRLTAO000097000008086102000001
1416. Dipole polarizabilities of medium-sized gold clusters
Jinlan Wang et al., Phys. Rev. A 74, 023202 (2006)PLRAAN000074000002023202000001
1417. Luminescence from two different crystallographic sites in Sr6BP5O20:Eu2+
Kee-Sun Sohn et al., Appl. Phys. Lett. 89, 051106 (2006)APPLAB000089000005051106000001
1418. Adsorption of hydrogen molecules on the platinum-doped boron nitride nanotubes
Xiaojun Wu et al., J. Chem. Phys. 125, 044704 (2006)JCPSA6000125000004044704000001
1419. Adsorption of transition-metal atoms on boron nitride nanotube: A density-functional study
Xiaojun Wu et al., J. Chem. Phys. 125, 044711 (2006)JCPSA6000125000004044711000001
1420. Density-functional study of structural and electronic properties of GanN (n=1–19) clusters
Bin Song et al., Phys. Rev. B 74, 035306 (2006)PRBMDO000074000003035306000001
1421. Formation of stable fullerenelike GanAsn clusters (6n9): Gradient-corrected density-functional theory and a genetic global optimization approach
Jijun Zhao et al., Phys. Rev. B 74, 035319 (2006)PRBMDO000074000003035319000001
1422. Role of oxygen in TiN(111)/SixNy/TiN(111) interfaces: Implications for superhard nanocrystalline nc-TiN/a-Si3N4 nanocomposites
Shiqiang Hao et al., Phys. Rev. B 74, 035424 (2006)PRBMDO000074000003035424000001
1423. Structure and properties of TiN(111)/SixNy/TiN(111) interfaces in superhard nanocomposites: First-principles investigations
Shiqiang Hao et al., Phys. Rev. B 74, 035402 (2006)PRBMDO000074000003035402000001
1424. Magnetic Metastability in Tetrahedrally Bonded Magnetic III-Nitride Semiconductors
X. Y. Cui et al., Phys. Rev. Lett. 97, 016402 (2006)PRLTAO000097000001016402000001
1425. CuPc:C60 blend film: A photoemission investigation
L. Lozzi et al., J. Vac. Sci. Technol. A 24, 1668 (2006)JVTAD6000024000004001668000001
1426. Nonequilibrium phases in epitaxial Mn/GaAs interfacial reactions
H. H. Farrell et al., J. Vac. Sci. Technol. B 24, 2018 (2006)JVTBD9000024000004002018000001
1427. Convergence properties of the Harris density functional and the self-consistent atom fragment approximation
F. W. Averill et al., Phys. Rev. B 73, 235125 (2006)PRBMDO000073000023235125000001
1428. Local-orbital occupancy formulation of density functional theory: Application to Si, C, and graphene
Y. J. Dappe et al., Phys. Rev. B 73, 235124 (2006)PRBMDO000073000023235124000001
1429. Hydrogen storage and the 18-electron rule
Boggavarapu Kiran et al., J. Chem. Phys. 124, 224703 (2006)JCPSA6000124000022224703000001
1430. Ab initio and tight-binding calculations of noncollinear magnetism in manganese clusters
Yuannan Xie et al., Phys. Rev. B 73, 214436 (2006)PRBMDO000073000021214436000001
1431. Lowest-energy endohedral fullerene structures of SiN (30N39) clusters by density functional calculations
Li Ma et al., Phys. Rev. A 73, 063203 (2006)PLRAAN000073000006063203000001
1432. Work function of (8,0) single-walled boron nitride nanotube at the open tube end
Jia Zhang et al., J. Appl. Phys. 99, 104309 (2006)JAPIAU000099000010104309000001
1433. Structural, electronic, and magnetic properties of manganese-doped Zn12O12 clusters: A first-principles study
Haitao Liu et al., J. Chem. Phys. 124, 174705 (2006)JCPSA6000124000017174705000001
1434. Hydrogen bond topology and the ice VII/VIII and Ih/XI proton ordering phase transitions
Chris Knight et al., Phys. Rev. E 73, 056113 (2006)PLEEE8000073000005056113000001
1435. Mechanism of nanoelectronic switch based on telescoping carbon nanotubes
Qimin Yan et al., Appl. Phys. Lett. 88, 173107 (2006)APPLAB000088000017173107000001
1436. First principles studies on the growth of small Cu clusters and the dissociative chemisorption of H2
Galip H. Guvelioglu et al., Phys. Rev. B 73, 155436 (2006)PRBMDO000073000015155436000001
1437. Oxygen adsorption and stability of surface oxides on Cu(111): A first-principles investigation
Aloysius Soon et al., Phys. Rev. B 73, 165424 (2006)PRBMDO000073000016165424000001
1438. Possible ground-state structure of Au26: A highly symmetric tubelike cage
Wei Fa et al., J. Chem. Phys. 124, 114310 (2006)JCPSA6000124000011114310000001
1439. Formation of copper clusters on a thiophene mediated Si(111)-(7×7) surface via molecular anchors
Y. P. Zhang et al., Appl. Phys. Lett. 88, 123106 (2006)APPLAB000088000012123106000001
1440. Density-functional study of small and medium-sized Asn clusters up to n=28
Jijun Zhao et al., Phys. Rev. B 73, 115418 (2006)PRBMDO000073000011115418000001
1441. Growth behavior and magnetic properties of SinFe (n=2–14) clusters
Li Ma et al., Phys. Rev. B 73, 125439 (2006)PRBMDO000073000012125439000001
1442. Theoretical determination of the necessary conditions for the formation of ZnO nanorings and nanohelices
Z. C. Tu et al., Phys. Rev. B 73, 115402 (2006)PRBMDO000073000011115402000001
1443. Electron Conductive Three-Dimensional Polymer of Cuboidal C60
Shoji Yamanaka et al., Phys. Rev. Lett. 96, 076602 (2006)PRLTAO000096000007076602000001
1444. Cagelike Au32 detected in relativistic density-functional calculations of optical spectroscopy
Wei Fa et al., Phys. Rev. B 73, 085405 (2006)PRBMDO000073000008085405000001
1445. Defects-enhanced dissociation of H2 on boron nitride nanotubes
Xiaojun Wu et al., J. Chem. Phys. 124, 054706 (2006)JCPSA6000124000005054706000001
1446. Structural, Electronic, and Chemical Properties of Nanoporous Carbon
Johan M. Carlsson et al., Phys. Rev. Lett. 96, 046806 (2006)PRLTAO000096000004046806000001
1447. Bonding in amorphous carbon-nitrogen alloys: A first principles study
Ariel A. Valladares et al., Phys. Rev. B 73, 024206 (2006)PRBMDO000073000002024206000001

1448. S.S. Yu et al., IEEE Transactions on Nanotechnology 5, 595 (2006)
1449. A Facile Method for Controlling the Molecular Weight of Hyperbranched Light-Emitting Polymers
Qingguo He et al., Macromolecular Rapid Communications 27, 302 (2006)
1450. A compact model system for electron–phonon calculations in discotic materials
Olga Kruglova et al., Chemical Physics 330, 360 (2006)
1451. A density functional theory study of a series of functionalized metal-organic frameworks
Daejin Kim et al.,