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Updated: Jul 17, 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

Analytic Morse/long-range potential energy surfaces and "adiabatic-hindered-rotor" treatment for a symmetric

Xiao-Long Zhang1, Yong-Tao Ma1, Yu Zhai1

  • 1Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, 2519 Jiefang Road, Changchun 130023, People's Republic of China.

The Journal of Chemical Physics
|April 2, 2018
PubMed

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