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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

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Improved semiclassical dynamics through adiabatic switching trajectory sampling

Riccardo Conte1, Lorenzo Parma1, Chiara Aieta1

  • 1Dipartimento di Chimica, Università degli Studi di Milano, Via Golgi 19, 20133 Milano, Italy.

The Journal of Chemical Physics
|December 12, 2019
PubMed

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