Our work "XEDA, a fast and multipurpose energy decomposition analysis program" was published in Journal of Computational Chemistry on 09 October 2021.

Recently, it was selected as a top cited article in Journal of Computational Chemistry and we received a certificate.

Abstract

A fast and multipurpose energy decomposition analysis (EDA) program, called XEDA, is introduced for quantitative analysis of intermolecular interactions. This program contains a series of variational EDA methods, including LMO-EDA, GKS-EDA and their extensions, to analyze non-covalent interactions and strong chemical bonds in various environments. XEDA is highly efficient with a similar computational scaling of single point energy calculations. Its efficiency and universality are validated by a series of test examples including van der Waals interactions, hydrogen bonds, radical–radical interactions and strong covalent bonds.

For more details of this work, please visit https://doi.org/10.1002/jcc.26765.