Related Experiment Video

Updated: May 29, 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

A theoretical study of CO adsorption on gold by Hückel theory and density functional theory calculations

Keju Sun1, Masanori Kohyama, Shingo Tanaka

  • 1Research Institute for Ubiquitous Energy Devices, National Institute of Advanced Industrial Science and Technology (AIST), Ikeda, Osaka, Japan. keju.sun@aist.go.jp

Journal of Computational Chemistry
|September 29, 2011
PubMed

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