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J. Chem. Phys. 136, 044102 (2012); http://dx.doi.org/10.1063/1.3678010 (11 pages)
Prediction of reaction barriers and force-induced instabilities under mechanochemical conditions with an approximate model: A case study of the ring opening of 1,3-cyclohexadiene
(Received 5 August 2011; accepted 1 January 2012; published online 23 January 2012)
© 2012 American Institute of Physics
Article Outline
- INTRODUCTION
- METHODOLOGY
- RESULTS
- Computational details
- Quantum chemical reaction barriers
- Evaluation of reaction barriers with Eq.
- Predicting force-induced instabilities
- Principles for mechanophore design
- CONCLUSIONS
RELATED DATABASES
KEYWORDS and PACS
PACS
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Potential energy surfaces for chemical reactions
ARTICLE DATA
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