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Conferences > UP > 2014 > 10.Thu.D > 10.Thu.D.3

Quantum Dynamics of Molecular Reactions Directed by Explicit Solvent Environment

Sebastian Thallmair, Julius Zauleck, and Regina de Vivie-Riedle

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Abstract

We present the first method that combines molecular quantum dynamics of the solute with classical molecular dynamics of the solvent. Its mechanical impact on the ultrafast internal motions is decisive for the reaction outcome.

© 2014 Optical Society of America

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