27 citations
- Universidad de ZaragozaES7 papers
- Fundacion Agencia Aragonesa para la Investigacion y el DesarrolloES5 papers
- Instituto de Biocomputación y Física de Sistemas Complejos4 papers
- Chan Zuckerberg Initiative (United States)US2 papers
- Instituto de Química Física Blas CabreraES2 papers
- Sapienza University of RomeIT2 papers
- Universidad Complutense de MadridES2 papers
- Universidad de ExtremaduraES2 papers
- Ames National LaboratoryUS1 paper
- BiocomUS1 paper
- Bocconi UniversityIT1 paper
- Centre National de la Recherche ScientifiqueFR1 paper
Showing 2012Show all
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physics.chem-ph2012★ 7 cited
Non-adiabatic effects within a single thermally-averaged potential energy surface: Thermal expansion and reaction rates of small molecules
J. L. Alonso, A. Castro, J. Clemente-Gallardo +5
At non-zero temperature and when a system has low-lying excited electronic states, the ground-state Born--Oppenheimer approximation breaks down and the low-lying electronic states…
physics.chem-ph2012★ 27 cited
Ehrenfest dynamics is purity non-preserving: a necessary ingredient for decoherence
J. L. Alonso, J. Clemente-Gallardo, J. C. Cuchí +2
We discuss the evolution of purity in mixed quantum/classical approaches to electronic nonadiabatic dynamics in the context of the Ehrenfest model. As it is impossible to exactly d…