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Issue 26, 2015
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Reactive force fields made simple

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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.

Graphical abstract: Reactive force fields made simple

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Publication details

The article was received on 04 May 2015, accepted on 04 Jun 2015 and first published on 04 Jun 2015


Article type: Communication
DOI: 10.1039/C5CP02580J
Citation: Phys. Chem. Chem. Phys., 2015,17, 16715-16718
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    Reactive force fields made simple

    B. Hartke and S. Grimme, Phys. Chem. Chem. Phys., 2015, 17, 16715
    DOI: 10.1039/C5CP02580J

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