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Updated: Jun 12, 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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完全多极模型作为多体相互作用的一般框架,如水所示

Joseph P Heindel1,2, Selim Sami1, Teresa Head-Gordon1,2,3

  • 1Kenneth S. Pitzer Theory Center and Department of Chemistry, University of California, Berkeley, California 94720, United States.

Journal of chemical theory and computation
|September 17, 2024
PubMed
概括

我们介绍了完全多极模型 (CMM),这是多体力场的新框架. 通过使用多极电动瞬间和电子密度,CMM精确地建模了分子间相互作用,确保了可靠的能量分解分析.

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids08:04

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