能量分解分析方法及其在水团簇多体效应中的应用

引用本文: 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. doi: 10.12461/PKU.DXHX202405074 shu

Citation: Xingyuan Lu, Yutao Yao, Junjing Gu, Peifeng Su. Energy Decomposition Analysis and Its Application in the Many-Body Effect of Water Clusters[J]. University Chemistry, 2025, 40(3): 100-107. doi: 10.12461/PKU.DXHX202405074 shu

能量分解分析方法及其在水团簇多体效应中的应用

1.
厦门大学化学化工学院, 福建厦门 361005;
2.
福建省理论与计算化学重点实验室, 福建厦门 361005;
3.
固体表面物理化学国家重点实验室(厦门大学), 福建厦门 361005

通讯作者: 苏培峰,E-mail:supi@xmu.edu.cn

基金项目:
基础学科拔尖学生培养计划研究课题(20222107)；福建省本科高校教育教学改革研究项目(FBJG20220159)

摘要: 能量分解分析方法是一种研究分子相互作用的定量分析理论方法，在分子自组装、药物设计、化学反应机理、力场发展等各个领域得到广泛应用。现有化学本科教材对分子相互作用的讲授过于浅显，逐渐不适应现在化学系本科的培养要求。为深化大学本科学生对分子相互作用的认知，本文简述了能量分解分析方法的基本概念，介绍了具有代表性的广义Kohn-Sham能量分解分析(GKS-EDA)方法及其在六聚水多体效应中的应用。

关键词:

English

Energy Decomposition Analysis and Its Application in the Many-Body Effect of Water Clusters

1.
College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, Fujian Province, China;
2.
Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen 361005, Fujian Province, China;
3.
State Key Laboratory of Physical Chemistry of Solid Surfaces, Xiamen 361005, Fujian Province, China

Corresponding author: Peifeng Su, supi@xmu.edu.cn

Received Date: 07 May 2024
Revised Date: 14 August 2024
Available Online: 13 January 2025

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.

Key words:

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通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

能量分解分析方法及其在水团簇多体效应中的应用

通讯作者: 苏培峰,E-mail:supi@xmu.edu.cn

English

Energy Decomposition Analysis and Its Application in the Many-Body Effect of Water Clusters

Corresponding author: Peifeng Su, supi@xmu.edu.cn

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

能量分解分析方法及其在水团簇多体效应中的应用

通讯作者: 苏培峰,E-mail:supi@xmu.edu.cn

English

Energy Decomposition Analysis and Its Application in the Many-Body Effect of Water Clusters

Corresponding author: Peifeng Su, supi@xmu.edu.cn

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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