Quantum mechanical/molecular mechanical (OM/MM) car-parrinello Simulations in excited states

Details

Serval ID
serval:BIB_3817485C2295
Type
Article: article from journal or magazin.
Collection
Publications
Title
Quantum mechanical/molecular mechanical (OM/MM) car-parrinello Simulations in excited states
Journal
CHIMIA
Author(s)
Moret M.E., Tapavicza E., Guidoni L, Röhrig U.F., Sulpizi Marialore, Tavernelli Ivano, Rothlisberger Ursula
ISSN
0009-4293 (Print)
Publication state
Published
Issued date
2005
Volume
59
Number
7
Pages
493-498
Language
english
Abstract
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 applications of TDDFT/ MM approaches to a variety of systems including studies of the optical properties of prototypical organic and inorganic molecules in gas phase and solution, photoincluced electron transfer reactions in donor-bridge-acceptor complexes, and in situ investigations of the molecular mechanisms of photoactive proteins. The application of TDDFT/MM techniques to a wide range of systems enables an assessment of the current performance and limitations of these methods for the characterization of photochemical processes in complex systems.
Keywords
car-parrinello first-principles molecular dynamics, excited states, photoactive proteins, QM/MM simulations, time-dependent density functional theory
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Create date
30/10/2015 10:03
Last modification date
20/08/2019 13:26
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