JCP Spotlight Collections–
The Journal of Chemical Physics has created a new Perspectives section, featuring invited papers on topics currently generating a great deal of interest in the research community. JCP Spotlight Collections, which will be home to the collected perspectives, along with the seminal articles they reference, provide a comprehensive look at the history of the field and where it is headed.
Marsha I. Lester discusses JCP's Spotlight Collections (published 15 June 2010).
Perspectives will be a regular feature of the journal and freely available to the community. We hope these collections will be a useful research tool, as well as a valuable resource for those interested in learning more about the broad range of topics in Chemical Physics.
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Perspective: Relativistic Effects |
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Abstract This perspective article discusses some broadly-known and some less broadly-known consequences of Einstein's special relativity in quantum chemistry, and provides a brief outline of the theoretical methods currently in use, along with a discussion of recent developments and selected applications. The treatment of the electron correlation problem in relativistic quantum chemistry methods, and expanding the reach of the available relativistic methods to calculate all kinds of energy derivative properties, in particular spectroscopic and magnetic properties, requires on-going efforts.
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Perspective on Density Functional Theory |
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Abstract Density functional theory (DFT) is an incredible success story. The low computational cost, combined with useful (but not yet chemical) accuracy, has made DFT a standard technique in most branches of chemistry and materials science. Electronic structure problems in a dazzling variety of fields are currently being tackled. However, DFT has many limitations in its present form: Too many approximations, failures for strongly correlated systems, too slow for liquids, etc. This perspective reviews some recent progress and ongoing challenges.
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Hydrogen: A Fresh Look at High Pressure |
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Abstract Nobel Laureate and Professor Emeritus of Chemistry at Cornell University Roald Hoffmann joins colleagues Vanessa Labet and Neil Ashcroft in talking about their work on hydrogen at very high pressures. While at atmospheric pressures the hydrogen molecule remains one of the few exactly solvable problems as a diatomic molecule, it is not a solved problem under extreme pressure where the molecule’s properties change and the system becomes, as Hoffmann says, “the subject of intense experimental research and an important problem” .
J. Chem. Phys. 136, 074501 (2012) |
The Dawning of the Age of Graphene
George W. Flynn
Columbia University
Since the first reports of experiments on stand-alone, single-layer graphene crystals, this remarkable 2-dimensional material has attracted great scientific interest.
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Abstract Graphene is a single sheet of carbon atoms that constitutes the basic building block of macroscopic graphite crystals. Held together by a backbone of sp2 hybrids, graphene's 2p orbitals form π state bands that delocalize over an entire 2-dimensional macroscopic carbon sheet leading to a number of unusual characteristics that include large electrical and thermal conductivities. Recent discoveries have provided simple methods (e.g. mechanical cleavage of graphite) for preparing laboratory scale samples that can be used to investigate the fundamental physical and chemical characteristics of graphene. In addition a number of techniques have emerged that show promise for producing large-scale samples with the ultimate goal of developing devices that take advantage of graphene's unusual properties. As large samples become available, the possibility grows for applications of this material in solar cell technology (as flexible, transparent electrodes), in composite material development, and in electronic devices. |
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Water Cluster Mediated Atmospheric Chemistry
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Ionic Liquids |
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Abstract Ionic liquids are an emerging class of materials with a diverse and extraordinary set of properties. Understanding the origins of these properties and how they can be controlled by design to serve valuable practical applications presents a wide array of challenges and opportunities to the chemical physics and physical chemistry community. We highlight here some of the signi_cant progress already made and future research directions in this exciting area. |
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Frontiers in Electronic Structure Theory |
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Abstract Current and emerging research areas in electronic structure theory promise to greatly extend the scope and quality of quantum chemical computations. Two particularly challenging problems are the accurate description of electronic near-degeneracies (as occur in bond-breaking reactions, firstrow transition elements, etc.) and the description of long-range dispersion interactions in density functional theory. Additionally, even with the emergence of reduced-scaling electronic structure methods and basis set extrapolation techniques, quantum chemical computations remain very time consuming for large molecules or large basis sets. A variety of techniques, including density fitting and explicit correlation methods, are making rapid progress toward solving these challenges. |
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Cold and Ultracold Molecules: Spotlight on Orbiting Resonances |
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Abstract There is great interest in the production of cold molecules, at temperatures below 1 K, and ultracold molecules, at temperatures below 1 mK. Such molecules have potential applications in areas ranging from precision measurement to quantum information storage and processing, and quantum gases of ultracold polar molecules are expected to exhibit novel quantum phases. In addition, cold molecules open up a new domain for collision physics, dominated by long-range forces and scattering resonances. There have been major recent advances both in cooling molecules from room temperature and in forming molecules in ultracold atomic gases. As these techniques mature and cold and ultracold samples are more accessible collision studies at previously unavailable energies will be possible. This spotlight article will highlight some of the background and motivation for studying collisions at low energies and will direct readers to recent articles on the recent experimental advancements.
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