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Updated: Jul 15, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

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

Published on: April 12, 2019

Efficient exploration of reactive potential energy surfaces using Car-Parrinello molecular dynamics

Marcella Iannuzzi1, Alessandro Laio, Michele Parrinello

  • 1CSCS (Centro Svizzero di Calcolo Scientifico), via Cantonale, CH-6928 Manno and Physical Chemistry ETH, Hönggerberg HCI, CH-8093 Zurich, Switzerland.

Physical Review Letters
|July 15, 2003
PubMed

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