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Computational Spectroscopy and Reaction Dynamics

Cazade, Pierre-Andre and Lutz, Stephan and Lee, Myung Won and Meuwly, Markus. (2011) Computational Spectroscopy and Reaction Dynamics. Chimia, 65 (5). pp. 326-329.

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Official URL: http://edoc.unibas.ch/dok/A6002058

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Abstract

Physico- and bio-chemical processes on the femto- to picosecond time scale are ideally suited to be investigated with all-atom simulations. They include, amongst others, vibrational relaxation, ligand migration in sterically demanding environments (proteins, ices), or vibrational spectra. By comparing with experimental data, the results can be used to obtain an understanding of the mechanisms underlying the observations. Furthermore, most of these processes are sensitive to the intermolecular interactions. Therefore, detailed refinement of such interaction potentials is possible.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Meuwly)
UniBasel Contributors:Meuwly, Markus
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:Schweizerische Chemische Gesellschaft
ISSN:0009-4293
Note:Publication type according to Uni Basel Research Database: Journal article
Language:English
Identification Number:
Last Modified:07 Dec 2016 13:16
Deposited On:08 Nov 2012 16:10

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