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Updated: May 30, 2026

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

Quantum molecular dynamic simulations of warm dense carbon monoxide

Yujuan Zhang1, Cong Wang, Dafang Li

  • 1LCP, Institute of Applied Physics and Computational Mathematics, P.O. Box 8009, Beijing 100088, People's Republic of China.

The Journal of Chemical Physics
|August 17, 2011
PubMed

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