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Computer simulation of photoinduced molecular motion and reactivity

By Marco Garavelli, Fernando Bernardi, Michael A. Roob and Massimo Olivucci


The use of the computer to simulate light induced chemical processes has given access to a detailed description of the molecular motion and mechanism underlying the reactivity of organic and bio-organic chromophores. Thus, different computational strategies and tools can now be operated like “virtual spectrometers” to characterize the photoinduced molecular deformation and reactivity of a given chromophore. Furthermore, a systematic computer investigation of a wide range of photochemical organic reactions during the last decade, has lead to novel concepts that allow the chemist to formulate the mechanism of a photochemical reaction in a rigorous way and with a language which is familiar to chemists

Topics: Renewable energy sources, TJ807-830
Publisher: Hindawi Limited
Year: 2002
DOI identifier: 10.1155/S1110662X02000107
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