JPCA: QM/MM-Based Energy Decomposition Analysis Method for Large Systems

It plays a significant role in enhancing our understanding of various chemical phenomena.

JPCA:基于QM/MM的大分子体系能量分解分析方法

最近,苏培峰课题组将QM/MM方法与GKS-EDA相结合,提出了GKS-EDA(QM/MM),用于大分子体系的相互作用,工作发表在J. Phys. Chem. A。

Inorg. Chem. : Application of chemical bond analysis in lithium-sulfur batteries design

New example on the application of XACS showcases the study of Wang Changwei from Shaanxi Normal University and Mo Yirong from the University of North Carolina at Greensboro.

ACS Catal: Study on Unsymmetric N‑Aryl Substituent Effects

This research highlight showcases the application of GKS-EDA method from the XEDA@XACS software package in elucidating the role of non-covalent interactions in chemical reactions.

The Influence of Hydrogen Bonds on the Roaming Reaction

The Influence of Hydrogen Bonds on the Roaming Reaction

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