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Updated: Sep 16, 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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一种改进的虚拟轨道驱动相似性重规范化小组方法,用于核心电离和核心激发状态

Meng Huang1, Francesco A Evangelista2

  • 1State Key Laboratory of Precision and Intelligent Chemistry, University of Science and Technology of China, Hefei, Anhui 230026, China.

Journal of chemical theory and computation
|July 11, 2025
PubMed
概括

一种新的计算方法,即改进的虚拟轨道-通用化活性空间配置交互驱动的相似性重规范化组 (IVO-GASCI-DSRG),准确地模拟了分子中的核心级电子状态. 这种具有成本效益的方法可以预测各种系统的分子特性和X射线光谱.

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

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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

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