A second generation multistate empirical valence bond model for proton transport in aqueous systems

Tyler J.F. Day; Alexander V. Soudackov; Martin Čuma; Udo W. Schmitt; Gregory A. Voth

doi:10.1063/1.1497157

A second generation multistate empirical valence bond model for proton transport in aqueous systems

Tyler J.F. Day, Alexander V. Soudackov, Martin Čuma, Udo W. Schmitt, Gregory A. Voth

Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

An improved version of the MS-EVB model for proton transport in water is presented. This version of the model eliminates the need for a charge scaling parameter. This feature allows the model to be employed in long-time microcanonical simulations without exhibiting any significant net energy drift.

Original language	English (US)
Pages (from-to)	5839-5849
Number of pages	11
Journal	Journal of Chemical Physics
Volume	117
Issue number	12
DOIs	https://doi.org/10.1063/1.1497157
State	Published - Sep 22 2002

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1063/1.1497157

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A second generation multistate empirical valence bond model for proton transport in aqueous systems

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