Reactive force fields made simple.

Hartke, Bernd and Grimme, Stefan (2015) Reactive force fields made simple. Physical Chemistry Chemical Physics, 17 (26). pp. 16715-16718. DOI 10.1039/c5cp02580j.

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Abstract

Generating a reactive force field for a given chemical reaction is turned from a many-months project for experts into a task of a few hours for a non-specialist, by joining the newly developed quantum-mechanically derived force field (QMDFF) and Warshel's time-tested empirical valence bond (EVB) idea. Three first example applications demonstrate that this works not just for simple atom exchange but also for more complicated reactions.

Document Type: Article
Additional Information: Times Cited: 1
Research affiliation: Kiel University > Kiel Marine Science
OceanRep > The Future Ocean - Cluster of Excellence
Kiel University
Refereed: Yes
Open Access Journal?: No
DOI etc.: 10.1039/c5cp02580j
ISSN: 1463-9076
Projects: Future Ocean
Date Deposited: 18 Oct 2016 03:46
Last Modified: 19 Jul 2019 08:11
URI: http://oceanrep.geomar.de/id/eprint/32507

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