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...
| Hlavní autoři: | , , , , , , |
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| Médium: | Článek |
| Jazyk: | deu |
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Swiss Chemical Society
2005-07-01
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| Edice: | CHIMIA |
| Témata: | |
| On-line přístup: | https://chimia.ch/chimia/article/view/4021 |
| Shrnutí: | 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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| ISSN: | 0009-4293 2673-2424 |