Quantum Mechanical/Molecular Mechanical (QM/MM) Car-Parrinello Simulations in Excited States
The combination of time-dependent density functional theory (TDDFT) for the description of excited states with a hybrid quantum mechanics/molecular mechanics (QM/MM) approach enables the study of photochemical processes in complex environments. Here, we present a short overview of recent a...
Main Authors: | Marc-Etienne Moret, Enrico Tapavicza, Leonardo Guidoni, Ute F. Röhrig, Marialore Sulpizi, Ivano Tavernelli, Ursula Rothlisberger |
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Format: | Article |
Sprog: | deu |
Udgivet: |
Swiss Chemical Society
2005-07-01
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Serier: | CHIMIA |
Fag: | |
Online adgang: | https://chimia.ch/chimia/article/view/4021 |
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