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

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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, photoinduced 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.

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Keywords: CAR-PARRINELLO FIRST-PRINCIPLES MOLECULAR DYNAMICS; EXCITED STATES; PHOTOACTIVE PROTEINS; QM/MM SIMULATIONS; TIME-DEPENDENT DENSITY FUNCTIONAL THEORY

Document Type: Research Article

Publication date: July 1, 2005

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  • International Journal for Chemistry and Official Membership Journal of the Swiss Chemical Society (SCS) and its Divisions

    CHIMIA, a scientific journal for chemistry in the broadest sense, is published 10 times a year and covers the interests of a wide and diverse readership. Contributions from all fields of chemistry and related areas are considered for publication in the form of Review Articles and Notes. A characteristic feature of CHIMIA are the thematic issues, each devoted to an area of great current significance.

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