应用量子化学和机器学习构建水分子势能面—

引用本文: 周佳. 应用量子化学和机器学习构建水分子势能面——介绍一个综合计算化学实验[J]. 大学化学, 2024, 39(3): 351-358. doi: 10.3866/PKU.DXHX202309060 shu

Citation: Jia Zhou. Constructing Potential Energy Surface of Water Molecule by Quantum Chemistry and Machine Learning: Introduction to a Comprehensive Computational Chemistry Experiment[J]. University Chemistry, 2024, 39(3): 351-358. doi: 10.3866/PKU.DXHX202309060 shu

应用量子化学和机器学习构建水分子势能面——介绍一个综合计算化学实验

周佳 ^,

哈尔滨工业大学(深圳)理学院, 城市水资源与水环境国家重点实验室, 广东深圳 518055

通讯作者: 周佳,Email:jiazhou@hit.edu.cn

基金项目:
深圳市教育学会“十四五”规划2021年度教育科研一般课题(YB2021004)；哈尔滨工业大学(深圳)质量工程项目(高等教育教学改革项目)(HITSZERP22009)；哈尔滨工业大学(深圳)思政课程和课程思政专项课题(HITSZIP22017)

摘要: 当前机器学习在化学及其相关学科研究中的地位日渐提高，但是在本科化学实验中还未见涉及，现有的计算化学实验多侧重应用量子化学方法研究分子性质和化学反应。为了普及机器学习这一强大工具，本文将介绍一个综合计算化学实验，适用于高年级本科生或研究生。通过本实验，学生可以初步掌握机器学习的基本原理和操作流程，同时培养学生应用量子化学和机器学习解决化学问题的能力。

关键词:

English

Constructing Potential Energy Surface of Water Molecule by Quantum Chemistry and Machine Learning: Introduction to a Comprehensive Computational Chemistry Experiment

Jia Zhou ^,

State Key Laboratory of Urban Water Resources and Environment, School of Science, Harbin Institute of Technology(Shenzhen), Shenzhen 518055, Guangdong Province, China

Corresponding author: Jia Zhou, jiazhou@hit.edu.cn

Received Date: 18 September 2023

Abstract: The status of machine learning in chemistry and related disciplines is becoming increasingly prominent, but its application in undergraduate chemistry experiments has yet to be seen. Existing computational chemistry experiments mostly focus on the application of quantum chemistry methods to study molecular properties and chemical reactions. In order to popularize machine learning as a powerful tool, this article will introduce a comprehensive computational chemistry experiment suitable for senior undergraduate students or graduate students. Through this experiment, students can gain a preliminary understanding of the basic principles and operational procedures of machine learning, while also develop their ability to apply quantum chemistry and machine learning to solve chemical problems.

Key words:

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沈阳化工大学材料科学与工程学院沈阳 110142

应用量子化学和机器学习构建水分子势能面——介绍一个综合计算化学实验

通讯作者: 周佳,Email:jiazhou@hit.edu.cn

English

Constructing Potential Energy Surface of Water Molecule by Quantum Chemistry and Machine Learning: Introduction to a Comprehensive Computational Chemistry Experiment

Corresponding author: Jia Zhou, jiazhou@hit.edu.cn

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

应用量子化学和机器学习构建水分子势能面——介绍一个综合计算化学实验

通讯作者: 周佳,Email:jiazhou@hit.edu.cn

English

Constructing Potential Energy Surface of Water Molecule by Quantum Chemistry and Machine Learning: Introduction to a Comprehensive Computational Chemistry Experiment

Corresponding author: Jia Zhou, jiazhou@hit.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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通讯作者: 陈斌, bchen63@163.com

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