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Updated: Jun 11, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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在分子模拟的力场中,ADCHα-I群体分析和受约束的双极时刻密度函数理论用于分子模拟

Javier Carmona-Espíndola1, Valeria García-Melgarejo2, Edgar Núñez-Rojas1

  • 1Departamento de Química, CONAHCYT-Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, Ciudad de México 09340, Mexico.

The Journal of chemical physics
|October 8, 2024
PubMed
概括

一个新的ADCHα-I群体分析通过结合希尔什菲尔德方法和受约束双极时刻密度函数理论来改进力场的分子电荷分布. 这种方法通过准确捕捉电子特性和环境影响来改进分子模拟.

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