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Updated: Jul 4, 2025

Spatial Separation of Molecular Conformers and Clusters
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Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

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基于直接反应场方法的多态,可极化QM/MM嵌入方案:Solvatochromic转移,分析梯度和溶液中形交叉点的优化

Alexander Humeniuk1,2, William J Glover1,2,3,4

  • 1NYU Shanghai, 567 West Yangsi Road, Shanghai 200124, China.

Journal of chemical theory and computation
|February 8, 2024
PubMed
概括

我们开发了一种用于量子力学/分子力学 (QM/MM) 模拟的新极化嵌入方法. 这种方法准确地模拟了溶剂对电子状态的影响,改善了分子吸收能量的预测.

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