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Updated: Jun 4, 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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一个基于对元素H-La和Hf-Rnn精确量子力学计算的一般非结合力场

Wenjia Luo1,2, William A Goddard2

  • 1School of Chemistry and Chemical Engineering, Southwest Petroleum University, Chengdu 610500, P. R. China.

Journal of chemical theory and computation
|December 24, 2024
PubMed
概括

研究人员开发了一种新的一般非结合潜力 (GNB),用于准确模拟大型分子系统. 这种力场 (FF) 为数百万个原子的系统实现了量子力学 (QM) 精度,克服了当前的计算限制.

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