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Updated: Jul 14, 2026

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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新型计算化学基础设施用于模拟水中的度:从基数组到使用粒子队群优化的力场

Kennet J Rueda Espinosa1, Alexei A Kananenka1, Alexander A Rusakov2

  • 1Department of Physics and Astronomy, University of Delaware, Newark, Delaware 19716, United States.

Journal of chemical theory and computation
|November 28, 2023
PubMed
概括

我们为重元素开发了一个新的计算框架,为水中的阿斯他离子创建了准确的模型. 这项研究使医疗同位素和超重元素的模拟更好.

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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