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research article

Quantum mechanical/molecular mechanical (QM/MM) Car-Parrinello simulations in excited states

Moret, Marc-Etienne
•
Tapavicza, Enrico  
•
Guidoni, Leonardo  
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2005
CHIMIA

The combination of time-dependent d. functional theory (TDDFT) for the description of excited states with a hybrid quantum mechanics/mol. mechanics (QM/MM) approach enables the study of photochem. 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 org. and inorg. mols. in gas phase and soln., photoinduced electron transfer reactions in donor-bridge-acceptor complexes, and in situ investigations of the mol. 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 photochem. processes in complex systems. [on SciFinder (R)]

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Type
research article
DOI
10.2533/000942905777676128
Web of Science ID

WOS:000231615300004

Author(s)
Moret, Marc-Etienne
Tapavicza, Enrico  
Guidoni, Leonardo  
Rohrig, Ute F.  
Sulpizi, Marialore  
Tavernelli, Ivano  
Rothlisberger, Ursula  
Date Issued

2005

Published in
CHIMIA
Volume

59

Issue

7-8

Start page

493

End page

498

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCBC  
Available on Infoscience
February 27, 2006
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/226230
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