Quantum Mechanical/Molecular Mechanical (QM/MM) Car-Parrinello Simulations in Excited States
| Autor: | Marc-Etienne Moret, Enrico Tapavicza, Leonardo Guidoni, Ute F. Röhrig, Marialore Sulpizi, Ivano Tavernelli, Ursula Rothlisberger |
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| Jazyk: | German<br />English<br />French |
| Rok vydání: | 2005 |
| Předmět: | |
| Zdroj: | CHIMIA, Vol 59, Iss 7-8 (2005) |
| Druh dokumentu: | article |
| ISSN: | 0009-4293 2673-2424 |
| DOI: | 10.2533/000942905777676128 |
| Popis: | 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. |
| Databáze: | Directory of Open Access Journals |
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