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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Concerted hydrogen-bond dynamics in the transport mechanism of the hydrated proton: a first-principles molecular

Timothy C Berkelbach1, Hee-Seung Lee, Mark E Tuckerman

  • 1Department of Chemistry, Columbia University, New York, New York 10027, USA.

Physical Review Letters
|April 7, 2010
PubMed

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