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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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在DFT中的经典反应障碍:一个阿迪亚巴特连接视角

Andrew M Wibowo-Teale1, Bang C Huynh1, Trygve Helgaker2

  • 1School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, U.K.

Journal of chemical theory and computation
|December 23, 2024
PubMed
概括

这项研究引入了一种新的方法来可视化密度函数理论中的反应障碍. 它揭示了交换函数决定屏障精度和相关函数决定屏障形状,为改进计算化学模型提供了洞察力.

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