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Updated: May 29, 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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分子结构对B3LYP计算的HOMO-LUMO差距的影响:使用原子签名的结构-属性关系

Ahmed Mohamed1, Donald P Visco1, Karl Breimaier1

  • 1National Center for Education and Research on Corrosion and Materials Performance, NCERCAMP-UA, Dept. Chemical, Biomolecular, and Corrosion Engineering, The University of Akron, 302 E Buchtel Ave, Akron, Ohio 44325-3906, United States.

ACS omega
|February 3, 2025
PubMed
概括

研究人员使用原子签名开发了一种定量结构-属性关系 (QSPR) 模型,以预测具有较小能量差距的化合物.最高占有分子轨道-最低未占有分子轨道 (HOMO-LUMO) 能量差距. 这种模型有效地选有机反应分子,降低了化学研究的成本.

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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

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