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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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Development of a coarse-grained water forcefield via multistate iterative Boltzmann inversion

Timothy C Moore1,2, Christopher R Iacovella1,2, Clare McCabe1,2,3

  • 1Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN 37235.

Foundations of Molecular Modeling and Simulation : Select Papers From FOMMS 2015. International Conference on Foundations of Molecular Modeling and Simulation (6Th : 2015 : Mount Hood, Or.)
|June 3, 2020
PubMed

Keywords:
crystallizationinterfacepressuresurface tension

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