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Updated: Jun 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

Theoretical studies on reaction mechanism of H₂ with COS

Riguang Zhang1, Lixia Ling, Baojun Wang

  • 1Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, China.

Journal of Molecular Modeling
|March 19, 2010
PubMed

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