Atomistic simulations of reactive processes in the gas- and condensed-phase

Cazade, Pierre-Andre and Huang, Jing and Yosa, Juvenal and Szymczak, Jaroslaw J. and Meuwly, Markus. (2012) Atomistic simulations of reactive processes in the gas- and condensed-phase. International Reviews in Physical Chemistry, 31 (2). pp. 235-264.

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Official URL: http://edoc.unibas.ch/dok/A6070430

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This review focuses on force-field-based approaches to investigate – through computer simulations – reactive processes in chemical and biological systems. Both, reactions in the gas-phase and in condensed-phase environments are discussed and opportunities and the potential for further developments are pointed out. Where available, results are compared with alternative methods and the advantages and drawbacks of the methods are compared. Particular applications include vibrationally and electronically induced (photo)dissociation of small molecules, proton transfer in the gas- and condensed phase and ligand un- and re-binding in proteins.
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:Taylor & Francis
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:07 Dec 2016 12:35
Deposited On:01 Mar 2013 11:12

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