XEDA
Xiamen Energy Decomposition Analysis (XEDA) is a general use and multipurpose energy decomposition analysis (EDA) program. It implements the LMO-EDA and GKS-EDA methods and their extensions. XEDA provides an analysis platform for quantum chemistry calculation to understand molecular interactions and strong chemical bonds in various environments. XEDA is highly efficient with a similar computational scaling of single point energy calculations, and thus can be applied to very large molecular systems.
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