Molecular reaction modeling from ab-initio molecular dynamics

Blöchl, P.E., Senn, H.M. and Togni, A. (1999) Molecular reaction modeling from ab-initio molecular dynamics. In: Truhlar, D.G. and Morokuma, K. (eds.) Transition State Modeling for Catalysis. Series: ACS Symposium Series, 721. American Chemical Society: Washington, D.C., pp. 88-99. ISBN 9780841236103 (doi: 10.1021/bk-1999-0721.ch007)

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A tutorial-like introduction to the methodology of transition state search within the framework of AIMD is given. We describe how to locate transition states, how to obtain dynamical reaction paths, and we discuss free energy integration. As an illustrating example we present results for the catalytic hydroamination of alkenes using {NiCl(PH<sub>3</sub>)<sub>2</sub>}+ complexes.

Item Type:Book Sections
Glasgow Author(s) Enlighten ID:Senn, Dr Hans
Authors: Blöchl, P.E., Senn, H.M., and Togni, A.
College/School:College of Science and Engineering > School of Chemistry
Publisher:American Chemical Society

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