Quantum Mechanical/Molecular Mechanical (QM/MM) Car-Parrinello Simulations in Excited States

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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Hlavní autoři: Marc-Etienne Moret, Enrico Tapavicza, Leonardo Guidoni, Ute F. Röhrig, Marialore Sulpizi, Ivano Tavernelli, Ursula Rothlisberger
Médium: Článek
Jazyk:deu
Vydáno: Swiss Chemical Society 2005-07-01
Edice:CHIMIA
Témata:
Car-parrinello first-principles molecular dynamics
Excited states
Photoactive proteins
Qm/mm simulations
Time-dependent density functional theory
On-line přístup:https://chimia.ch/chimia/article/view/4021

Internet

https://chimia.ch/chimia/article/view/4021

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