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Updated: Jan 15, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Published on: April 12, 2019

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在分子和金属表面中的原子的经典模拟中计算非结合潜能

Scott T Milner1

  • 1Department of Chemical Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, United States.

Journal of chemical theory and computation
|October 6, 2025
PubMed
概括

本研究介绍了用于分子模拟的原子排斥和分散参数 (C12和C6) 的初步方法. 新方法与现有的力场值保持一致,提高了分子和金属表面的精度.

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