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Updated: Jun 25, 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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核心结合能量的计算:一种可扩展的方法,使用基于量子嵌入的运动方程合集群方法

Bhavnesh Jangid1, Matthew R Hermes1, Laura Gagliardi1,2

  • 1Department of Chemistry, The University of Chicago, Chicago, Illinois 60637, United States.

The journal of physical chemistry letters
|May 29, 2024
PubMed
概括

密度矩阵嵌入理论加速了大型分子的核心电离能计算. 这种计算化学方法实现了高精度,使得以前无法使用标准技术的研究成为可能.

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

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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

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