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Quantum decoherence and the isotope effect in condensed phase nonadiabatic molecular dynamics simulations

✍ Scribed by Schwartz, Benjamin J.; Bittner, Eric R.; Prezhdo, Oleg V.; Rossky, Peter J.


Book ID
121288927
Publisher
American Institute of Physics
Year
1996
Tongue
English
Weight
511 KB
Volume
104
Category
Article
ISSN
0021-9606

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## Abstract We have explored the impact of a number of basic simulation parameters on the results of a recently developed hybrid molecular dynamics‐quantum mechanics (MD‐QM) method (Mercer et al., J Phys Chem B 1999, 103, 7720). The method utilizes MD simulations to explore the ground‐state configu