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Updated: Dec 13, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Energy landscape study of water splitting and H2 evolution at a ruthenium(II) pincer complex

Yuichiro Yoshida1, Hayato Yokoi1, Hirofumi Sato1,2,3

  • 1Department of Molecular Engineering, Graduate School of Engineering, Kyoto University, Kyoto, Japan.

Journal of Computational Chemistry
|July 30, 2020
PubMed

Keywords:
density functional theorydisconnectivity graphenergy landscapeenergy surfaceruthenium pincer complex

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