Quantitative Atomistic Simulations of Reactive and Non-Reactive Processes

Meuwly, Markus. (2014) Quantitative Atomistic Simulations of Reactive and Non-Reactive Processes. Chimia, 68 (9). pp. 592-595.

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Official URL: http://edoc.unibas.ch/dok/A6338881

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The interpretation of physico-chemical observables in terms of atomic motions is one of the primary objectives of atomistic simulations. Trajectories from a molecular simulation contain much valuable information about the relationship between motion of the atoms and physical observables related to them, provided that the interactions used to generate the trajectories are of sufficiently high quality. On the other hand, many experimental observables are averages over a large number of physical realizations of the system. Thus, a statistically large number of trajectories needs to be generated and analyzed in order to provide a meaningful basis for comparison with and interpretation of experiments. The preferred computational approach which allows such extensive averaging while retaining the quantitative aspects of the intermolecular interactions are accurate force field-based molecular dynamics simulations. This contribution provides an overview of our group`s current technological improvements in force field technology and its application to fundamental physico-chemical questions.
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
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:07 Dec 2016 12:14
Deposited On:06 Feb 2015 09:59

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