大学化学2025，Vol.40Issue(3)：100-107,8.DOI:10.12461/PKU.DXHX202405074
能量分解分析方法及其在水团簇多体效应中的应用
Energy Decomposition Analysis and Its Application in the Many-Body Effect of Water Clusters
摘要
Abstract
Energy decomposition analysis(EDA)is a quantitative theoretical method for studying molecular interactions.It has been widely applied in various fields including molecule self-assembly,drug design,mechanism of chemical reactions,and development of force fields.The existing undergraduate chemistry curriculum,however,often provides superficial explanations of molecular interactions,sometimes with inconsistencies.To deepen undergraduates'understanding of molecular interactions,this article briefly outlines the basic concepts of EDA and introduces the representative GKS-EDA method,along with its study of multi-body effects in hexamer water systems.关键词
能量分解分析/水团簇/多体效应Key words
Energy decomposition analysis/Water cluster/Many-body effect分类
社会科学引用本文复制引用
陆星元,姚宇涛,谷俊井,苏培峰..能量分解分析方法及其在水团簇多体效应中的应用[J].大学化学,2025,40(3):100-107,8.基金项目
基础学科拔尖学生培养计划研究课题(20222107) （20222107）
福建省本科高校教育教学改革研究项目(FBJG20220159) （FBJG20220159）
