现有的多种 EDA 方法，包括课题组之前发展的GKS-EDA(BS)方法，无法均衡考虑各种自旋态自旋污染对相互作用分析的影响。基于此，课题组发展了研究自由基相互作用的新方法GKS-EDA(CU)，文章发表在J. Phys. Chem. A, 2024, 128 (49), 10680-10688 (doi: 10.1021/acs.jpca.4c04763) 上。目前XACS云计算平台已经支持GKS-EDA(CU)的计算。

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

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。

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.

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.