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...

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מידע ביבליוגרפי
Main Authors: Marc-Etienne Moret, Enrico Tapavicza, Leonardo Guidoni, Ute F. Röhrig, Marialore Sulpizi, Ivano Tavernelli, Ursula Rothlisberger
פורמט: Article
שפה:deu
יצא לאור: Swiss Chemical Society 2005-07-01
סדרה:CHIMIA
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גישה מקוונת:https://chimia.ch/chimia/article/view/4021

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