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Updated: Sep 17, 2025

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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Nuclearity effect on water oxidation: a comparative study of dinuclear and mononuclear iron complexes

Rong Yan1,2,3, Zi-Han Li1, Qian-Cheng Luo1

  • 1Frontier Institute of Science and Technology, Interdisciplinary Research Center of Frontier Science and Technology, State Key Laboratory of Electrical Insulation and Power Equipment, MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, Xi'an Key Laboratory of Electronic Devices and Material Chemistry, and School of Chemistry, Xi'an Jiaotong University, Xi'an, Shaanxi, 710054, P. R. China.

Chemical Communications (Cambridge, England)
|July 1, 2025
PubMed
Abstract

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