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Updated: Sep 17, 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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准确和高效的描述酸性热利石与平面波密度的功能理论使用范围分离的混合功能

Philipp Huber1, Philipp N Plessow1

  • 1Institute of Catalysis Research and Technology, Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz Platz 1, 76344, Eggenstein-Leopoldshafen, Germany.

Chemphyschem : a European journal of chemical physics and physical chemistry
|June 30, 2025
PubMed
概括

准确的计算研究布伦斯特德酸性热石需要先进的方法超出了一般化梯度近似 (GGA). 距离分离的混合函数,如 ωB97M-D4,在周期密度函数理论 (DFT) 计算中为反应能量和障碍物提供了高精度.

关键词:
一个基准的基准指标.催化剂是一种催化剂.密度函数理论密度函数理论理论上的理论理论理论理论.泽奥利特石是一种热带石.

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