{"目录":[{"abstractInfo":"","abstractInfoCn":"","abstractInfoEn":"","articleNo":"20250300","authorCnList":[],"authorEnList":[],"authorList":[],"authors":"","authorsCn":"","authorsEn":"","categoryName":"目录","categoryNameCn":"目录","categoryNameEn":"CONTENTS","citation":". 第40卷第3期封面和目次. 大学化学, 2025, 40(3): 0-0.","citationCn":". 第40卷第3期封面和目次. 大学化学, 2025, 40(3): 0-0.","citationEn":". . University Chemistry, 2025, 40(3): 0-0.","doi":"","figContent":"","figList":[],"firstFig":"","fpage":"0","highCitedState":"","htmlCount":42,"htmlFile":"","id":"617defc5-4848-4c6a-8ed9-7ed06306d05f","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"","keywordCn":"","keywordCnList":[],"keywordEn":"","keywordEnList":[],"keywordList":[],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"0","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"","recommendState":"","releaseState":"1","secCount":0,"title":"第40卷第3期封面和目次","titleCn":"第40卷第3期封面和目次","titleEn":"","viewCount":279,"volume":"40","year":2025}],"专题":[{"abstractInfo":"理论化学致力于深入探究化学反应的本质，而计算化学则因其方法的广泛适用性得到普遍认可。这两个领域的协同作用在促进学科融合方面起着关键的作用。因此，在理论与计算化学课程中也应该思考如何利用这两个领域在推动学科交叉发展中的重要性和独特贡献进行教学。在“中国教育现代化”理念的指导下，作者在研究生理论与计算化学课程中引入了前沿讲座，以期通过聚焦理论与计算化学又涵盖多个领域的讲座进行授课，帮助学生突破思维局限和信息壁垒，构建从具体知识点到广阔知识网络的完整认知框架，从而认识到理论与计算化学与整个“大化学”学科以及其他自然科学学科的密切联系。本文对吉林大学“理论与计算化学”课程顶层设计思想与具体实施过程进行了阐述，展示了以讲座为核心的“基础理论+专题讲座+实践操作”创新教学模式，力求实现“1+1+1>3”的教学效果。本文希望能为高校理论与计算化学类课程教学提供可借鉴的思路和方案，以更好适应中国教育现代化的发展需求。","abstractInfoCn":"理论化学致力于深入探究化学反应的本质，而计算化学则因其方法的广泛适用性得到普遍认可。这两个领域的协同作用在促进学科融合方面起着关键的作用。因此，在理论与计算化学课程中也应该思考如何利用这两个领域在推动学科交叉发展中的重要性和独特贡献进行教学。在“中国教育现代化”理念的指导下，作者在研究生理论与计算化学课程中引入了前沿讲座，以期通过聚焦理论与计算化学又涵盖多个领域的讲座进行授课，帮助学生突破思维局限和信息壁垒，构建从具体知识点到广阔知识网络的完整认知框架，从而认识到理论与计算化学与整个“大化学”学科以及其他自然科学学科的密切联系。本文对吉林大学“理论与计算化学”课程顶层设计思想与具体实施过程进行了阐述，展示了以讲座为核心的“基础理论+专题讲座+实践操作”创新教学模式，力求实现“1+1+1>3”的教学效果。本文希望能为高校理论与计算化学类课程教学提供可借鉴的思路和方案，以更好适应中国教育现代化的发展需求。","abstractInfoEn":"Theoretical chemistry delves into the essence of chemical reactions, and computational chemistry is widely recognized for its versatile applicability. Together, they significantly enhance interdisciplinary integration. This paper examines the use of these disciplines to foster interdisciplinary development within educational settings, particularly under the “Modernization of Chinese Education” initiative. It introduces a novel integration of cutting-edge lectures into graduate theoretical and computational chemistry course. This curriculum design seeks to dismantle cognitive barriers and break down information silos of students, fostering a comprehensive cognitive framework that connects specific points to a broader knowledge network, highlighting the integral role of theoretical and computational chemistry within the wider discipline of chemistry and other natural sciences. The paper details the top-level design and practical implementation of the “Theoretical and Computational Chemistry” course at Jilin University, showing an innovative teaching mode centered around “fundamental theory + specialized lectures + practical exercises”, to achieve an educational synergy described by the formula “1+1+1>3”. The study aims to provide referenceable insights and methodologies for enhancing theoretical and computational chemistry course at universities, aligning with the evolving demands of modern Chinese education.","articleNo":"20250301","authorCnList":["李辉"," 聂嘉"," 吕中元"," 钱虎军"," 朱有亮"," 白福全"," 曲泽星"," 钟荣林"],"authorEnList":["Hui Li"," Jia Nie"," Zhongyuan Lü"," Hujun Qian"," Youliang Zhu"," Fuquan Bai"," Zexing Qu"," Ronglin Zhong"],"authorList":["李辉"," 聂嘉"," 吕中元"," 钱虎军"," 朱有亮"," 白福全"," 曲泽星"," 钟荣林"],"authors":"李辉, 聂嘉, 吕中元, 钱虎军, 朱有亮, 白福全, 曲泽星, 钟荣林","authorsCn":"李辉, 聂嘉, 吕中元, 钱虎军, 朱有亮, 白福全, 曲泽星, 钟荣林","authorsEn":"Hui Li, Jia Nie, Zhongyuan Lü, Hujun Qian, Youliang Zhu, Fuquan Bai, Zexing Qu, Ronglin Zhong","categoryName":"专题","categoryNameCn":"专题","categoryNameEn":"Special Subject","citation":"李辉, 聂嘉, 吕中元, 钱虎军, 朱有亮, 白福全, 曲泽星, 钟荣林. “中国教育现代化”理念指导下理论与计算化学课程讲座模式建设. 大学化学, 2025, 40(3): 1-9. doi: 10.3866/PKU.DXHX202402007.","citationCn":"李辉, 聂嘉, 吕中元, 钱虎军, 朱有亮, 白福全, 曲泽星, 钟荣林. “中国教育现代化”理念指导下理论与计算化学课程讲座模式建设. 大学化学, 2025, 40(3): 1-9. doi: 10.3866/PKU.DXHX202402007.","citationEn":"李辉, 聂嘉, 吕中元, 钱虎军, 朱有亮, 白福全, 曲泽星, 钟荣林. Developing a Lecture Mode for Theoretical and Computational Chemistry Curriculum under the “Modernization of Chinese Education” Initiative. University Chemistry, 2025, 40(3): 1-9. doi: 10.3866/PKU.DXHX202402007.","doi":"10.3866/PKU.DXHX202402007","figContent":"","figList":[],"firstFig":"","fpage":"1","highCitedState":"","htmlCount":45,"htmlFile":"","id":"1eabcd40-cf32-4cf4-97b5-69ef57449b35","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"理论与计算化学课程, 讲座模式, 研究生教育, 教学改革, 中国教育现代化","keywordCn":"理论与计算化学课程, 讲座模式, 研究生教育, 教学改革, 中国教育现代化","keywordCnList":["理论与计算化学课程"," 讲座模式"," 研究生教育"," 教学改革"," 中国教育现代化"],"keywordEn":"Theoretical and computational chemistry course, Lecture mode, Graduate education, Educational reform, Modernization of Chinese education","keywordEnList":["Theoretical and computational chemistry course"," Lecture mode"," Graduate education"," Educational reform"," Modernization of Chinese education"],"keywordList":["理论与计算化学课程"," 讲座模式"," 研究生教育"," 教学改革"," 中国教育现代化"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"9","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-04-18","recommendState":"","releaseState":"1","secCount":0,"title":"“中国教育现代化”理念指导下理论与计算化学课程讲座模式建设","titleCn":"“中国教育现代化”理念指导下理论与计算化学课程讲座模式建设","titleEn":"Developing a Lecture Mode for Theoretical and Computational Chemistry Curriculum under the “Modernization of Chinese Education” Initiative","viewCount":327,"volume":"40","year":2025},{"abstractInfo":"常用的密度泛函理论量子化学计算需要为交换相关泛函设置参数。电子间交换作用也就成为计算化学教学中经常提及的重要物理量。为了便于学生理解交换作用，以氦原子和碳原子为例，利用现有结构化学教材中的知识，本文阐释了交换作用与一般库仑作用的区别，为何交换作用源于泡利原理，以及如何通过交换作用理解洪特规则。","abstractInfoCn":"常用的密度泛函理论量子化学计算需要为交换相关泛函设置参数。电子间交换作用也就成为计算化学教学中经常提及的重要物理量。为了便于学生理解交换作用，以氦原子和碳原子为例，利用现有结构化学教材中的知识，本文阐释了交换作用与一般库仑作用的区别，为何交换作用源于泡利原理，以及如何通过交换作用理解洪特规则。","abstractInfoEn":"In density functional theory (DFT) quantum chemistry calculations, it is necessary to set parameters for the exchange-correlation functional. Consequently, electronic exchange interaction becomes an important physical quantity frequently mentioned in computational chemistry courses. To facilitate students’ better understanding of exchange interaction, this article uses helium and carbon atoms as examples to discuss the difference between exchange interaction and the common Coulomb interaction, explain why the exchange interaction originates from the Pauli exclusion principle, and illustrate how Hund’s rule can be understood through the exchange interaction.","articleNo":"20250302","authorCnList":["降雅男"," 马玉臣"],"authorEnList":["Yanan Jiang"," Yuchen Ma"],"authorList":["降雅男"," 马玉臣"],"authors":"降雅男, 马玉臣","authorsCn":"降雅男, 马玉臣","authorsEn":"Yanan Jiang, Yuchen Ma","categoryName":"专题","categoryNameCn":"专题","categoryNameEn":"Special Subject","citation":"降雅男, 马玉臣. 浅谈量子化学计算中的电子间交换作用. 大学化学, 2025, 40(3): 10-15. doi: 10.12461/PKU.DXHX202402058.","citationCn":"降雅男, 马玉臣. 浅谈量子化学计算中的电子间交换作用. 大学化学, 2025, 40(3): 10-15. doi: 10.12461/PKU.DXHX202402058.","citationEn":"降雅男, 马玉臣. Brief Discussion on the Electronic Exchange Interaction in Quantum Chemistry Computations. University Chemistry, 2025, 40(3): 10-15. doi: 10.12461/PKU.DXHX202402058.","doi":"10.12461/PKU.DXHX202402058","figContent":"","figList":[],"firstFig":"","fpage":"10","highCitedState":"","htmlCount":33,"htmlFile":"","id":"f8a56913-142b-4cdf-869a-4062929fc060","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"计算化学, 电子交换作用, 泡利不相容原理, 洪特规则","keywordCn":"计算化学, 电子交换作用, 泡利不相容原理, 洪特规则","keywordCnList":["计算化学"," 电子交换作用"," 泡利不相容原理"," 洪特规则"],"keywordEn":"Computational chemistry, Electronic exchange interaction, Pauli exclusion principle, Hund’s rule","keywordEnList":["Computational chemistry"," Electronic exchange interaction"," Pauli exclusion principle"," Hund’s rule"],"keywordList":["计算化学"," 电子交换作用"," 泡利不相容原理"," 洪特规则"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"15","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-08-15","recommendState":"","releaseState":"1","secCount":0,"title":"浅谈量子化学计算中的电子间交换作用","titleCn":"浅谈量子化学计算中的电子间交换作用","titleEn":"Brief Discussion on the Electronic Exchange Interaction in Quantum Chemistry Computations","viewCount":321,"volume":"40","year":2025},{"abstractInfo":"本文研究课题“碘催化氯苯的氯代反应”来源于2021年全国统考高考化学试卷(浙江卷)的考题，其试题背后隐含了一系列化学基本概念和基本理论。前期文献对该题目进行了研究，所得结果与高考题目中的描述不一致。本文用密度泛函理论(DFT)方法重新对该反应进行了系统研究，确立了反应的催化活性组分及其形成机理，计算了氯苯氯代反应的分子机制、反应的热力学和动力学性质，比较了邻位、间位及对位取代的反应性能，分析了电子效应和空间效应对反应性能的影响。本文计算结果与高考题目中的描述一致，表明了该题目的严谨性和科学性。本文研究结果有助于学生加深对芳香化合物亲电取代反应的认识和理解。","abstractInfoCn":"本文研究课题“碘催化氯苯的氯代反应”来源于2021年全国统考高考化学试卷(浙江卷)的考题，其试题背后隐含了一系列化学基本概念和基本理论。前期文献对该题目进行了研究，所得结果与高考题目中的描述不一致。本文用密度泛函理论(DFT)方法重新对该反应进行了系统研究，确立了反应的催化活性组分及其形成机理，计算了氯苯氯代反应的分子机制、反应的热力学和动力学性质，比较了邻位、间位及对位取代的反应性能，分析了电子效应和空间效应对反应性能的影响。本文计算结果与高考题目中的描述一致，表明了该题目的严谨性和科学性。本文研究结果有助于学生加深对芳香化合物亲电取代反应的认识和理解。","abstractInfoEn":"This paper explores the “Iodine-Catalyzed Chlorination Reaction of Chlorobenzene”, a topic derived from a question in the 2021 National College Entrance Examination chemistry paper for Zhejiang, which embodies a myriad of fundamental chemical concepts and theories. Previous work has delved into this topic, yet their findings diverged from the descriptions provided in the exam paper. Utilizing Density Functional Theory (DFT) calculations, this study conducts a comprehensive reexamination of the reaction, identifying the catalytically active component and its formation mechanism. It elucidates the molecular mechanisms, thermodynamics, and kinetics of the chlorination reaction of chlorobenzene, evaluates the reactivity of ortho<\/i>, meta<\/i>, and para<\/i> substitutions, and investigates the impact of electronic and steric effects on the reactivity. The computational results align with the description in the exam paper, affirming the question’s precision and scientific accuracy. The insights gained from this research significantly contribute to students’ deeper understanding of electrophilic aromatic substitution reactions in aromatic compounds.","articleNo":"20250303","authorCnList":["闫虹廷"," 冯爱利"," 朱荣秀"," 刘磊"," 张冬菊"],"authorEnList":["Hongting Yan"," Aili Feng"," Rongxiu Zhu"," Lei Liu"," Dongju Zhang"],"authorList":["闫虹廷"," 冯爱利"," 朱荣秀"," 刘磊"," 张冬菊"],"authors":"闫虹廷, 冯爱利, 朱荣秀, 刘磊, 张冬菊","authorsCn":"闫虹廷, 冯爱利, 朱荣秀, 刘磊, 张冬菊","authorsEn":"Hongting Yan, Aili Feng, Rongxiu Zhu, Lei Liu, Dongju Zhang","categoryName":"专题","categoryNameCn":"专题","categoryNameEn":"Special Subject","citation":"闫虹廷, 冯爱利, 朱荣秀, 刘磊, 张冬菊. 计算化学方法再探“碘催化氯苯的氯代反应”. 大学化学, 2025, 40(3): 16-22. doi: 10.12461/PKU.DXHX202403010.","citationCn":"闫虹廷, 冯爱利, 朱荣秀, 刘磊, 张冬菊. 计算化学方法再探“碘催化氯苯的氯代反应”. 大学化学, 2025, 40(3): 16-22. doi: 10.12461/PKU.DXHX202403010.","citationEn":"闫虹廷, 冯爱利, 朱荣秀, 刘磊, 张冬菊. Reexamination of the Iodine-Catalyzed Chlorination Reaction of Chlorobenzene Using Computational Chemistry Methods. University Chemistry, 2025, 40(3): 16-22. doi: 10.12461/PKU.DXHX202403010.","doi":"10.12461/PKU.DXHX202403010","figContent":"","figList":[],"firstFig":"","fpage":"16","highCitedState":"","htmlCount":64,"htmlFile":"","id":"83d09aae-eed8-4ec3-9adf-437cb67671f6","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"氯苯, 氯代, 碘, 反应机理, 计算化学","keywordCn":"氯苯, 氯代, 碘, 反应机理, 计算化学","keywordCnList":["氯苯"," 氯代"," 碘"," 反应机理"," 计算化学"],"keywordEn":"Chlorobenzene, Chlorination, Iodine, Reaction Mechanism, Computation Chemistry","keywordEnList":["Chlorobenzene"," Chlorination"," Iodine"," Reaction Mechanism"," Computation Chemistry"],"keywordList":["氯苯"," 氯代"," 碘"," 反应机理"," 计算化学"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"22","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-09-02","recommendState":"","releaseState":"1","secCount":0,"title":"计算化学方法再探“碘催化氯苯的氯代反应”","titleCn":"计算化学方法再探“碘催化氯苯的氯代反应”","titleEn":"Reexamination of the Iodine-Catalyzed Chlorination Reaction of Chlorobenzene Using Computational Chemistry Methods","viewCount":396,"volume":"40","year":2025},{"abstractInfo":"本实验拟训练本科生使用Excel软件通过休克尔分子轨道(HMO)法解得的π<\/i>分子轨道数据绘制切面等值线图，可以直观地展示出诸如丁二烯和苯等简单共轭体系的π<\/i>电子分布及性质。通过实验做出的图形能用于解决具体的化学问题和总结规律，如总结π<\/i>轨道的节面个数与能级关系和判定电环化反应的立体选择性等。该实验将量子化学计算与分子结构性质预测相结合，有助于本科生掌握分子轨道理论的应用，且易于推广。","abstractInfoCn":"本实验拟训练本科生使用Excel软件通过休克尔分子轨道(HMO)法解得的π<\/i>分子轨道数据绘制切面等值线图，可以直观地展示出诸如丁二烯和苯等简单共轭体系的π<\/i>电子分布及性质。通过实验做出的图形能用于解决具体的化学问题和总结规律，如总结π<\/i>轨道的节面个数与能级关系和判定电环化反应的立体选择性等。该实验将量子化学计算与分子结构性质预测相结合，有助于本科生掌握分子轨道理论的应用，且易于推广。","abstractInfoEn":"This experiment aims to train undergraduate students to use Excel to generate cross-sectional contour maps of π<\/i> molecular orbitals through the Hückel molecular orbital (HMO) method. These maps can intuitively display the π<\/i> electron distribution and properties of simple conjugate systems, such as butadiene and benzene. The contour maps generated from this experiment can be used to address specific chemical problems and summarize chemical principles, such as the relationship between the number of nodal surfaces and energy levels of π<\/i> orbitals, and determining the stereoselectivity of electrocyclization reactions. By combining quantum chemical calculations with molecular structural property predictions, this experiment helps undergraduate students master the application of molecular orbital theory and is easy to promote.","articleNo":"20250304","authorCnList":["徐菁涵"," 汪洋"," 魏东辉"],"authorEnList":["Jinghan Xu"," Yang Wang"," Donghui Wei"],"authorList":["徐菁涵"," 汪洋"," 魏东辉"],"authors":"徐菁涵, 汪洋, 魏东辉","authorsCn":"徐菁涵, 汪洋, 魏东辉","authorsEn":"Jinghan Xu, Yang Wang, Donghui Wei","categoryName":"专题","categoryNameCn":"专题","categoryNameEn":"Special Subject","citation":"徐菁涵, 汪洋, 魏东辉. 绘制π<\/i>分子轨道的切面等值线图. 大学化学, 2025, 40(3): 23-29. doi: 10.12461/PKU.DXHX202403023.","citationCn":"徐菁涵, 汪洋, 魏东辉. 绘制π<\/i>分子轨道的切面等值线图. 大学化学, 2025, 40(3): 23-29. doi: 10.12461/PKU.DXHX202403023.","citationEn":"徐菁涵, 汪洋, 魏东辉. Drawing Cross-Sectional Contour Maps of π<\/i> Molecular Orbitals. University Chemistry, 2025, 40(3): 23-29. doi: 10.12461/PKU.DXHX202403023.","doi":"10.12461/PKU.DXHX202403023","figContent":"","figList":[],"firstFig":"","fpage":"23","highCitedState":"","htmlCount":27,"htmlFile":"","id":"10fe8688-e295-4877-a70e-eed216b6983e","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"HMO方法, 分子轨道, Excel, 切面等值线图","keywordCn":"HMO方法, 分子轨道, Excel, 切面等值线图","keywordCnList":["HMO方法"," 分子轨道"," Excel"," 切面等值线图"],"keywordEn":"HMO method, Molecular orbitals, Excel, Cross-sectional contour maps","keywordEnList":["HMO method"," Molecular orbitals"," Excel"," Cross-sectional contour maps"],"keywordList":["HMO方法"," 分子轨道"," Excel"," 切面等值线图"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"29","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-05-31","recommendState":"","releaseState":"1","secCount":0,"title":"绘制π<\/i>分子轨道的切面等值线图","titleCn":"绘制π<\/i>分子轨道的切面等值线图","titleEn":"Drawing Cross-Sectional Contour Maps of π<\/i> Molecular Orbitals","viewCount":276,"volume":"40","year":2025},{"abstractInfo":"针对CO2<\/sub>还原光催化剂合成的传统实验教学尚未能让学生充分理解光催化还原过程，且未能接触到最新的科研前沿。对此，通过高通量筛选及第一性原理方法模拟光催化剂的设计及性质分析，创新建立了CO2<\/sub>还原光催化剂设计及性质分析的虚拟仿真实验教学方法，为学生提供一个全程参与式、及时信息反馈与操作指导的多功能虚拟仿真平台。极大缩短了实验时间成本，大幅度提高了实验效率。此教学方法，不论从科学角度还是新颖角度都引起了学生的兴趣和关注，经过操作实践后取得了优异的成效。","abstractInfoCn":"针对CO2<\/sub>还原光催化剂合成的传统实验教学尚未能让学生充分理解光催化还原过程，且未能接触到最新的科研前沿。对此，通过高通量筛选及第一性原理方法模拟光催化剂的设计及性质分析，创新建立了CO2<\/sub>还原光催化剂设计及性质分析的虚拟仿真实验教学方法，为学生提供一个全程参与式、及时信息反馈与操作指导的多功能虚拟仿真平台。极大缩短了实验时间成本，大幅度提高了实验效率。此教学方法，不论从科学角度还是新颖角度都引起了学生的兴趣和关注，经过操作实践后取得了优异的成效。","abstractInfoEn":"Given the traditional experimental teaching for the synthesis of CO2<\/sub> reduction photocatalyst has not yet fully enabled students to understand the photocatalytic reduction process, and failed to get in touch with the latest frontiers of scientific research. In this paper, a virtual simulation experiment of CO2<\/sub> reduction photocatalyst based on high-throughput screening and property analysis is developed. A multi-functional virtual simulation platform with full participation, timely information feedback and operation guidance is provided for students. The method significantly reduces the time cost of the experiment and greatly enhances the experimental efficiency. This virtual simulation has successfully captured students’ interest from both scientific and innovative perspectives, and has achieved excellent outcomes following implementation.","articleNo":"20250305","authorCnList":["胡玉莲"," 周欣"," 韩晓军"],"authorEnList":["Yulian Hu"," Xin Zhou"," Xiaojun Han"],"authorList":["胡玉莲"," 周欣"," 韩晓军"],"authors":"胡玉莲, 周欣, 韩晓军","authorsCn":"胡玉莲, 周欣, 韩晓军","authorsEn":"Yulian Hu, Xin Zhou, Xiaojun Han","categoryName":"专题","categoryNameCn":"专题","categoryNameEn":"Special Subject","citation":"胡玉莲, 周欣, 韩晓军. CO2<\/sub>还原光催化剂设计及性质分析虚拟仿真实验. 大学化学, 2025, 40(3): 30-35. doi: 10.12461/PKU.DXHX202403088.","citationCn":"胡玉莲, 周欣, 韩晓军. CO2<\/sub>还原光催化剂设计及性质分析虚拟仿真实验. 大学化学, 2025, 40(3): 30-35. doi: 10.12461/PKU.DXHX202403088.","citationEn":"胡玉莲, 周欣, 韩晓军. A Virtual Simulation Experiment on the Design and Property Analysis of CO2<\/sub> Reduction Photocatalyst. University Chemistry, 2025, 40(3): 30-35. doi: 10.12461/PKU.DXHX202403088.","doi":"10.12461/PKU.DXHX202403088","figContent":"","figList":[],"firstFig":"","fpage":"30","highCitedState":"","htmlCount":49,"htmlFile":"","id":"5a7e4bdb-46d4-47ac-943d-4b4fddc31ff2","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"虚拟仿真, 光催化, 高通量筛选, 第一性原理计算","keywordCn":"虚拟仿真, 光催化, 高通量筛选, 第一性原理计算","keywordCnList":["虚拟仿真"," 光催化"," 高通量筛选"," 第一性原理计算"],"keywordEn":"Virtual simulation, Photocatalysis, High throughput screening, The first principle calculation","keywordEnList":["Virtual simulation"," Photocatalysis"," High throughput screening"," The first principle calculation"],"keywordList":["虚拟仿真"," 光催化"," 高通量筛选"," 第一性原理计算"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"35","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-09-02","recommendState":"","releaseState":"1","secCount":0,"title":"CO2<\/sub>还原光催化剂设计及性质分析虚拟仿真实验","titleCn":"CO2<\/sub>还原光催化剂设计及性质分析虚拟仿真实验","titleEn":"A Virtual Simulation Experiment on the Design and Property Analysis of CO2<\/sub> Reduction Photocatalyst","viewCount":348,"volume":"40","year":2025},{"abstractInfo":"Bohrium科学计算云平台具有易配置计算环境、易部署安装软件、易成员协作和计算资源充沛等优势，可解决传统计算模拟课程教学中的软件安装、理论和实践割裂等问题，为材料和化学计算模拟课程教学提供极大便利，可显著提高课程教学效率。本文重点介绍Bohrium平台的特色以及教学优势，并展示基于Bohrium平台的分子建模、分子动力学模拟等实验案例设计。","abstractInfoCn":"Bohrium科学计算云平台具有易配置计算环境、易部署安装软件、易成员协作和计算资源充沛等优势，可解决传统计算模拟课程教学中的软件安装、理论和实践割裂等问题，为材料和化学计算模拟课程教学提供极大便利，可显著提高课程教学效率。本文重点介绍Bohrium平台的特色以及教学优势，并展示基于Bohrium平台的分子建模、分子动力学模拟等实验案例设计。","abstractInfoEn":"The Bohrium scientific computing cloud platform offers several advantages, including easily configurable computing environments, straightforward software installation, seamless member collaboration, and abundant computing resources. These features address common issues in traditional computational simulation courses, such as software installation difficulties and the disconnect between theory learning and practical application. The platform provides significant convenience for teaching computational simulations in materials science and chemistry, thereby greatly improving teaching efficiency. This paper highlights the features and educational advantages of the Bohrium platform, and demonstrates the design of experimental cases, including molecular modeling and molecular dynamics simulation based on the Bohrium platform.","articleNo":"20250306","authorCnList":["许真铭"," 王一博"," 刘振辉"," 陈铎"," 郑明波"," 申来法"],"authorEnList":["Zhenming Xu"," Yibo Wang"," Zhenhui Liu"," Duo Chen"," Mingbo Zheng"," Laifa Shen"],"authorList":["许真铭"," 王一博"," 刘振辉"," 陈铎"," 郑明波"," 申来法"],"authors":"许真铭, 王一博, 刘振辉, 陈铎, 郑明波, 申来法","authorsCn":"许真铭, 王一博, 刘振辉, 陈铎, 郑明波, 申来法","authorsEn":"Zhenming Xu, Yibo Wang, Zhenhui Liu, Duo Chen, Mingbo Zheng, Laifa Shen","categoryName":"专题","categoryNameCn":"专题","categoryNameEn":"Special Subject","citation":"许真铭, 王一博, 刘振辉, 陈铎, 郑明波, 申来法. 基于Bohrium科学计算云平台的计算材料学和计算化学课程实验设计. 大学化学, 2025, 40(3): 36-41. doi: 10.12461/PKU.DXHX202403096.","citationCn":"许真铭, 王一博, 刘振辉, 陈铎, 郑明波, 申来法. 基于Bohrium科学计算云平台的计算材料学和计算化学课程实验设计. 大学化学, 2025, 40(3): 36-41. doi: 10.12461/PKU.DXHX202403096.","citationEn":"许真铭, 王一博, 刘振辉, 陈铎, 郑明波, 申来法. Experimental Design of Computational Materials Science and Computational Chemistry Courses Based on the Bohrium Scientific Computing Cloud Platform. University Chemistry, 2025, 40(3): 36-41. doi: 10.12461/PKU.DXHX202403096.","doi":"10.12461/PKU.DXHX202403096","figContent":"","figList":[],"firstFig":"","fpage":"36","highCitedState":"","htmlCount":50,"htmlFile":"","id":"dfaa6020-d487-467c-8d0f-f64f33aac601","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"Bohrium计算平台, 计算模拟设计, 结构建模, 分子动力学模拟","keywordCn":"Bohrium计算平台, 计算模拟设计, 结构建模, 分子动力学模拟","keywordCnList":["Bohrium计算平台"," 计算模拟设计"," 结构建模"," 分子动力学模拟"],"keywordEn":"Bohrium computing platform, Computational simulation design, Structural modeling, Molecular dynamics simulation","keywordEnList":["Bohrium computing platform"," Computational simulation design"," Structural modeling"," Molecular dynamics simulation"],"keywordList":["Bohrium计算平台"," 计算模拟设计"," 结构建模"," 分子动力学模拟"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"41","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-09-14","recommendState":"","releaseState":"1","secCount":0,"title":"基于Bohrium科学计算云平台的计算材料学和计算化学课程实验设计","titleCn":"基于Bohrium科学计算云平台的计算材料学和计算化学课程实验设计","titleEn":"Experimental Design of Computational Materials Science and Computational Chemistry Courses Based on the Bohrium Scientific Computing Cloud Platform","viewCount":327,"volume":"40","year":2025},{"abstractInfo":"“头孢配酒”引发的临床悲剧屡有报道、层出不穷，其原因常被解释为头孢菌素类抗生素药物中含有的甲硫四氮唑或甲硫三嗪侧链抑制了乙醛脱氢酶，从而使得乙醛蓄积中毒(双硫仑样反应)。但最近的多项临床案例显示即便不含甲硫四氮唑或甲硫三嗪的头孢药物，如头孢他啶等也可导致乙醛蓄积中毒，这些现象无法用已有的传统机制合理解释，可能蕴含着新的机制有待阐明。笔者授课时启发同学们将所学计算模拟工具应用于揭示生活化学现象，比如“头孢配酒”现象案例。本文通过分子对接、分子动力学模拟和分子力学泊松-玻尔兹曼表面积(MMPBSA)分别探究头孢哌酮、头孢曲松和头孢他啶与乙醛脱氢酶(ALDH2)的结合模式，进而揭示头孢菌素类抗生素与ALDH2作用新机制。本教学案例不仅为“头孢配酒，说走就走”网络流行语提供更全面更有深度的科学新解释(新科普)，有助于激发大学生关注探寻日常生活中化学现象背后的科学内涵，更重要是的为“头孢配酒”引发临床悲剧案例现象在分子层面的机制创新提供新颖启示和理论依据。","abstractInfoCn":"“头孢配酒”引发的临床悲剧屡有报道、层出不穷，其原因常被解释为头孢菌素类抗生素药物中含有的甲硫四氮唑或甲硫三嗪侧链抑制了乙醛脱氢酶，从而使得乙醛蓄积中毒(双硫仑样反应)。但最近的多项临床案例显示即便不含甲硫四氮唑或甲硫三嗪的头孢药物，如头孢他啶等也可导致乙醛蓄积中毒，这些现象无法用已有的传统机制合理解释，可能蕴含着新的机制有待阐明。笔者授课时启发同学们将所学计算模拟工具应用于揭示生活化学现象，比如“头孢配酒”现象案例。本文通过分子对接、分子动力学模拟和分子力学泊松-玻尔兹曼表面积(MMPBSA)分别探究头孢哌酮、头孢曲松和头孢他啶与乙醛脱氢酶(ALDH2)的结合模式，进而揭示头孢菌素类抗生素与ALDH2作用新机制。本教学案例不仅为“头孢配酒，说走就走”网络流行语提供更全面更有深度的科学新解释(新科普)，有助于激发大学生关注探寻日常生活中化学现象背后的科学内涵，更重要是的为“头孢配酒”引发临床悲剧案例现象在分子层面的机制创新提供新颖启示和理论依据。","abstractInfoEn":"The combination of cephalosporins and alcohol, commonly known as “taking cephalosporin with alcohol”, has frequently led to clinical tragedies. Traditionally, this is attributed to the inhibition of aldehyde dehydrogenase 2 (ALDH2) by the methylthiotetrazole or methyltriazine side chains present in certain cephalosporin antibiotics, resulting in acetaldehyde accumulation and toxicity (disulfiram-like reaction). However, recent clinical cases show that evencephalosporins lacking these side chains, such as ceftazidime, can cause acetaldehyde accumulation, suggesting a potential new mechanism that the existing explanation does not cover. During the lecture, the authors inspired students to apply computational simulation tools to explore everyday chemical phenomena, such as the “cephalosporin with alcohol” scenario. This study uses molecular docking, molecular dynamics simulation, and molecular mechanics Poisson-Boltzmann surface area (MMPBSA) calculations to investigate binding modes of cephoperazone, ceftriaxone, and ceftazidime with ALDH2, uncovering a new mechanism of interaction between cephalosporins and ALDH2. This case study not only provides a deeper scientific explanation of the popular online phrase \"taking cephalosporin with alcohol is danger to health\" but also encourages students to explore the scientific basis of everyday chemical phenomena. More importantly, it offers novel insights and theoretical evidence for the molecular mechanisms underlying clinical tragedies caused by cephalosporin-alcohol interactions.","articleNo":"20250307","authorCnList":["周志"," 练玉峨"," 李雨晴"," 高辉"," 易伟"],"authorEnList":["Zhi Zhou"," Yu-E Lian"," Yuqing Li"," Hui Gao"," Wei Yi"],"authorList":["周志"," 练玉峨"," 李雨晴"," 高辉"," 易伟"],"authors":"周志, 练玉峨, 李雨晴, 高辉, 易伟","authorsCn":"周志, 练玉峨, 李雨晴, 高辉, 易伟","authorsEn":"Zhi Zhou, Yu-E Lian, Yuqing Li, Hui Gao, Wei Yi","categoryName":"专题","categoryNameCn":"专题","categoryNameEn":"Special Subject","citation":"周志, 练玉峨, 李雨晴, 高辉, 易伟. “头孢配酒”临床悲剧案例的分子机制新解析. 大学化学, 2025, 40(3): 42-51. doi: 10.12461/PKU.DXHX202403104.","citationCn":"周志, 练玉峨, 李雨晴, 高辉, 易伟. “头孢配酒”临床悲剧案例的分子机制新解析. 大学化学, 2025, 40(3): 42-51. doi: 10.12461/PKU.DXHX202403104.","citationEn":"周志, 练玉峨, 李雨晴, 高辉, 易伟. New Insights into the Molecular Mechanism Behind Clinical Tragedies of “Cephalosporin with Alcohol”. University Chemistry, 2025, 40(3): 42-51. doi: 10.12461/PKU.DXHX202403104.","doi":"10.12461/PKU.DXHX202403104","figContent":"","figList":[],"firstFig":"","fpage":"42","highCitedState":"","htmlCount":262,"htmlFile":"","id":"d7b9ebcd-98d5-42a1-9c3e-ca614023cc26","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"头孢菌素类抗生素, 乙醛脱氢酶2, 分子对接, 分子动力学模拟, 生活化学","keywordCn":"头孢菌素类抗生素, 乙醛脱氢酶2, 分子对接, 分子动力学模拟, 生活化学","keywordCnList":["头孢菌素类抗生素"," 乙醛脱氢酶2"," 分子对接"," 分子动力学模拟"," 生活化学"],"keywordEn":"Cephalosporin antibiotics, Aldehyde dehydrogenase 2, Molecular docking, Molecular dynamics simulation, Life chemistry","keywordEnList":["Cephalosporin antibiotics"," Aldehyde dehydrogenase 2"," Molecular docking"," Molecular dynamics simulation"," Life chemistry"],"keywordList":["头孢菌素类抗生素"," 乙醛脱氢酶2"," 分子对接"," 分子动力学模拟"," 生活化学"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"51","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-09-19","recommendState":"","releaseState":"1","secCount":0,"title":"“头孢配酒”临床悲剧案例的分子机制新解析","titleCn":"“头孢配酒”临床悲剧案例的分子机制新解析","titleEn":"New Insights into the Molecular Mechanism Behind Clinical Tragedies of “Cephalosporin with Alcohol”","viewCount":555,"volume":"40","year":2025},{"abstractInfo":"创新教育是培养高素质创新型人才的内在需要。将前沿的科学研究成果和研究方法纳入到课堂教学中，可为学生提供更为丰富、实践性和前瞻性的教育体验。本实验设计涵盖计算材料学中的晶体结构模型建立、晶体结构优化、能带结构计算、化合物催化分解等操作步骤，帮助学生掌握第一性原理计算的基本原理、流程和分析方法，将理论结合实际的工程问题，培养学生使用现代工程工具和新型技术工具识别、分析、解决复杂工程问题的能力。","abstractInfoCn":"创新教育是培养高素质创新型人才的内在需要。将前沿的科学研究成果和研究方法纳入到课堂教学中，可为学生提供更为丰富、实践性和前瞻性的教育体验。本实验设计涵盖计算材料学中的晶体结构模型建立、晶体结构优化、能带结构计算、化合物催化分解等操作步骤，帮助学生掌握第一性原理计算的基本原理、流程和分析方法，将理论结合实际的工程问题，培养学生使用现代工程工具和新型技术工具识别、分析、解决复杂工程问题的能力。","abstractInfoEn":"Innovative education is essential for cultivating highly skilled innovative talents. Integrating cutting-edge scientific research findings and methodologies into classroom teaching can offer students a more comprehensive, practical, and forward-looking educational experience. This experimental design encompasses the steps of constructing crystal structure models, optimizing crystal structures, calculating band structures, and catalyzing compound decomposition in computational materials science. It aims to help students grasp the fundamental principles, processes, and analytical methods of first principles calculations, connect theory with practical engineering problems, and nurture their ability to employ modern engineering tools and novel technologies to identify, analyze, and resolve intricate engineering problems.","articleNo":"20250308","authorCnList":["陈显飞"," 张文涛"," 杜海英"],"authorEnList":["Xianfei Chen"," Wentao Zhang"," Haiying Du"],"authorList":["陈显飞"," 张文涛"," 杜海英"],"authors":"陈显飞, 张文涛, 杜海英","authorsCn":"陈显飞, 张文涛, 杜海英","authorsEn":"Xianfei Chen, Wentao Zhang, Haiying Du","categoryName":"专题","categoryNameCn":"专题","categoryNameEn":"Special Subject","citation":"陈显飞, 张文涛, 杜海英. 基于科研案例的计算材料学实验设计. 大学化学, 2025, 40(3): 52-61. doi: 10.3866/PKU.DXHX202403112.","citationCn":"陈显飞, 张文涛, 杜海英. 基于科研案例的计算材料学实验设计. 大学化学, 2025, 40(3): 52-61. doi: 10.3866/PKU.DXHX202403112.","citationEn":"陈显飞, 张文涛, 杜海英. Experimental Design of Computational Materials Science Based on Scientific Research Cases. University Chemistry, 2025, 40(3): 52-61. doi: 10.3866/PKU.DXHX202403112.","doi":"10.3866/PKU.DXHX202403112","figContent":"","figList":[],"firstFig":"","fpage":"52","highCitedState":"","htmlCount":82,"htmlFile":"","id":"9a123118-7bb7-49de-9be8-df7da57e2707","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"第一性原理计算, 计算材料学, 材料学实验, 计算模拟软件","keywordCn":"第一性原理计算, 计算材料学, 材料学实验, 计算模拟软件","keywordCnList":["第一性原理计算"," 计算材料学"," 材料学实验"," 计算模拟软件"],"keywordEn":"First principles calculations, Computational materials science, Materials science experiments, Computational simulation software","keywordEnList":["First principles calculations"," Computational materials science"," Materials science experiments"," Computational simulation software"],"keywordList":["第一性原理计算"," 计算材料学"," 材料学实验"," 计算模拟软件"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"61","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-05-16","recommendState":"","releaseState":"1","secCount":0,"title":"基于科研案例的计算材料学实验设计","titleCn":"基于科研案例的计算材料学实验设计","titleEn":"Experimental Design of Computational Materials Science Based on Scientific Research Cases","viewCount":375,"volume":"40","year":2025},{"abstractInfo":"理论计算融合趣味实践的混合教学模式是提高拉曼光谱教学质量的一条重要途径。针对该学科知识点繁杂和教学难度大的痛点，采用密度泛函和时域有限差分理论赋能趣味性的实践教学，不仅可以帮助学生学深、学透、学活拉曼光谱的理论知识，而且能提高学生的动手操作技能，培养科研创新能力，从而为提升教学效果和培养专业人才提供新的思路。","abstractInfoCn":"理论计算融合趣味实践的混合教学模式是提高拉曼光谱教学质量的一条重要途径。针对该学科知识点繁杂和教学难度大的痛点，采用密度泛函和时域有限差分理论赋能趣味性的实践教学，不仅可以帮助学生学深、学透、学活拉曼光谱的理论知识，而且能提高学生的动手操作技能，培养科研创新能力，从而为提升教学效果和培养专业人才提供新的思路。","abstractInfoEn":"The blended teaching model that integrates theoretical calculations with interesting practical exercises is an important approach to improving the quality of Raman spectroscopy education. Given the complex theoretical concepts and high teaching difficulty characteristic of this subject, the use of density functional theory (DFT) and finite-difference time-domain (FDTD) theory in an interactive and practical teaching format helps students gain a deeper, more comprehensive, and flexible understanding of Raman spectroscopy. This approach not only improves students’ hands-on skills and research innovation abilities, but also provides new strategies for enhancing teaching effectiveness and cultivating professional talents.","articleNo":"20250309","authorCnList":["张开富"," 高山"," 杨斌"],"authorEnList":["Kaifu Zhang"," Shan Gao"," Bin Yang"],"authorList":["张开富"," 高山"," 杨斌"],"authors":"张开富, 高山, 杨斌","authorsCn":"张开富, 高山, 杨斌","authorsEn":"Kaifu Zhang, Shan Gao, Bin Yang","categoryName":"专题","categoryNameCn":"专题","categoryNameEn":"Special Subject","citation":"张开富, 高山, 杨斌. 理论计算融合趣味实践在拉曼光谱实验教学中的应用探索. 大学化学, 2025, 40(3): 62-67. doi: 10.12461/PKU.DXHX202404045.","citationCn":"张开富, 高山, 杨斌. 理论计算融合趣味实践在拉曼光谱实验教学中的应用探索. 大学化学, 2025, 40(3): 62-67. doi: 10.12461/PKU.DXHX202404045.","citationEn":"张开富, 高山, 杨斌. Application of Theoretical Calculation with Fun Practice in Raman Spectroscopy Experimental Teaching. University Chemistry, 2025, 40(3): 62-67. doi: 10.12461/PKU.DXHX202404045.","doi":"10.12461/PKU.DXHX202404045","figContent":"","figList":[],"firstFig":"","fpage":"62","highCitedState":"","htmlCount":35,"htmlFile":"","id":"564531a3-a288-41b9-ae23-961ba905303e","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"拉曼光谱, 密度泛函理论, 时域有限差分法, 趣味实践, 教学模式","keywordCn":"拉曼光谱, 密度泛函理论, 时域有限差分法, 趣味实践, 教学模式","keywordCnList":["拉曼光谱"," 密度泛函理论"," 时域有限差分法"," 趣味实践"," 教学模式"],"keywordEn":"Raman spectroscopy, Density functional theory, Finite-difference time-domain method, Fun Practice, Teaching model","keywordEnList":["Raman spectroscopy"," Density functional theory"," Finite-difference time-domain method"," Fun Practice"," Teaching model"],"keywordList":["拉曼光谱"," 密度泛函理论"," 时域有限差分法"," 趣味实践"," 教学模式"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"67","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-09-27","recommendState":"","releaseState":"1","secCount":0,"title":"理论计算融合趣味实践在拉曼光谱实验教学中的应用探索","titleCn":"理论计算融合趣味实践在拉曼光谱实验教学中的应用探索","titleEn":"Application of Theoretical Calculation with Fun Practice in Raman Spectroscopy Experimental Teaching","viewCount":333,"volume":"40","year":2025},{"abstractInfo":"卤代烃E2消除反应是基础有机化学课程中的重要教学内容，由于缺乏直观形象化的描述导致学生理解困难。本文设计了一个面向化学本科专业的计算化学实验，通过量子化学计算阐明卤代烃发生E2消除反应的详细机理及其与SN<\/sub>2亲核取代反应的竞争机制，同时获取反应的热力学和动力学信息，帮助学生理解Zaitsev规则、选择性、反应热力学、反应动力学、过渡态、反应坐标等有机化学及物理化学中的基本概念。本实验旨在训练学生使用计算化学方法解决化学问题的基本思路，提升学生的科研素养。","abstractInfoCn":"卤代烃E2消除反应是基础有机化学课程中的重要教学内容，由于缺乏直观形象化的描述导致学生理解困难。本文设计了一个面向化学本科专业的计算化学实验，通过量子化学计算阐明卤代烃发生E2消除反应的详细机理及其与SN<\/sub>2亲核取代反应的竞争机制，同时获取反应的热力学和动力学信息，帮助学生理解Zaitsev规则、选择性、反应热力学、反应动力学、过渡态、反应坐标等有机化学及物理化学中的基本概念。本实验旨在训练学生使用计算化学方法解决化学问题的基本思路，提升学生的科研素养。","abstractInfoEn":"The E2 elimination reaction of halohydrocarbon is one of the most important reactions in foundational organic chemistry courses, however, the lack of visual description makes it difficult for undergraduates to understand the mechanism. This study designs a computational chemistry experiment for undergraduate chemistry majors, utilizing quantum chemical calculations to elucidate the detailed mechanism of E2 elimination and its competition mechanism with SN<\/sub>2 nucleophilic substitution. In this experiment, we obtained thermodynamic and kinetic properties of E2 elimination reaction, helping students understand fundamental concepts such as Zaitsev’s rule, selectivity, reaction thermodynamics, reaction kinetics, transition states, and reaction coordinates, which are integral to both organic and physical chemistry. The primary goal of this experiment is to train students in using computational chemistry methods to solve chemical problems, thereby enhancing their scientific research skills and scientific research literacy.","articleNo":"20250310","authorCnList":["穆雪丽"," 韩玲利"," 刘涛"],"authorEnList":["Xueli Mu"," Lingli Han"," Tao Liu"],"authorList":["穆雪丽"," 韩玲利"," 刘涛"],"authors":"穆雪丽, 韩玲利, 刘涛","authorsCn":"穆雪丽, 韩玲利, 刘涛","authorsEn":"Xueli Mu, Lingli Han, Tao Liu","categoryName":"专题","categoryNameCn":"专题","categoryNameEn":"Special Subject","citation":"穆雪丽, 韩玲利, 刘涛. 量子化学计算方法研究溴丁烷E2消除反应——设计一个计算化学实验. 大学化学, 2025, 40(3): 68-75. doi: 10.12461/PKU.DXHX202404057.","citationCn":"穆雪丽, 韩玲利, 刘涛. 量子化学计算方法研究溴丁烷E2消除反应——设计一个计算化学实验. 大学化学, 2025, 40(3): 68-75. doi: 10.12461/PKU.DXHX202404057.","citationEn":"穆雪丽, 韩玲利, 刘涛. Quantum Chemical Calculation Study on the E2 Elimination Reaction of Halohydrocarbon: Designing a Computational Chemistry Experiment. University Chemistry, 2025, 40(3): 68-75. doi: 10.12461/PKU.DXHX202404057.","doi":"10.12461/PKU.DXHX202404057","figContent":"","figList":[],"firstFig":"","fpage":"68","highCitedState":"","htmlCount":33,"htmlFile":"","id":"6ee25098-2de6-4692-8b33-914ac90b877d","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"卤代烃, E2消除, Zaitsev规则, SN<\/sub>2亲核取代, 量子化学计算","keywordCn":"卤代烃, E2消除, Zaitsev规则, SN<\/sub>2亲核取代, 量子化学计算","keywordCnList":["卤代烃"," E2消除"," Zaitsev规则"," SN<\/sub>2亲核取代"," 量子化学计算"],"keywordEn":"Halohydrocarbon, E2 elimination reaction, Zaitsev’s rule, SN<\/sub>2 nucleophilic substitution, Quantum chemical calculation","keywordEnList":["Halohydrocarbon"," E2 elimination reaction"," Zaitsev’s rule"," SN<\/sub>2 nucleophilic substitution"," Quantum chemical calculation"],"keywordList":["卤代烃"," E2消除"," Zaitsev规则"," SN<\/sub>2亲核取代"," 量子化学计算"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"75","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-10-11","recommendState":"","releaseState":"1","secCount":0,"title":"量子化学计算方法研究溴丁烷E2消除反应——设计一个计算化学实验","titleCn":"量子化学计算方法研究溴丁烷E2消除反应——设计一个计算化学实验","titleEn":"Quantum Chemical Calculation Study on the E2 Elimination Reaction of Halohydrocarbon: Designing a Computational Chemistry Experiment","viewCount":349,"volume":"40","year":2025},{"abstractInfo":"本文采用计算量子化学方法在B3LYP/6-311+g(d<\/i>,p<\/i>)水平上比较了气态二嗪三种异构体的碱性强度和稳定性。计算结果表明，三种异构体的碱性强度顺序为哒嗪>嘧啶>吡嗪。同时，通过优化结构单点能的计算，判断三种异构体的稳定性顺序为嘧啶>吡嗪>哒嗪，且其共轭酸的稳定性顺序亦呈现相似趋势，即嘧啶-H>吡嗪-H>哒嗪-H。此外，本文采用前线轨道理论定性解释了哒嗪明显异于嘧啶和吡嗪的特殊热力学性质(燃烧热和标准生成焓)。将计算化学引入到有机物酸碱性和稳定性的教学中，有助于学生深入理解Lewis酸碱性、等键反应、最高已占据分子轨道(HOMO)，最低未占据分子轨道(LUMO)、前线轨道能隙值等核心概念和杂化轨道理论，教学效果显著提高，成为提升有机化学教学质量的有效辅助工具。","abstractInfoCn":"本文采用计算量子化学方法在B3LYP/6-311+g(d<\/i>,p<\/i>)水平上比较了气态二嗪三种异构体的碱性强度和稳定性。计算结果表明，三种异构体的碱性强度顺序为哒嗪 > 嘧啶 > 吡嗪。同时，通过优化结构单点能的计算，判断三种异构体的稳定性顺序为嘧啶 > 吡嗪 > 哒嗪，且其共轭酸的稳定性顺序亦呈现相似趋势，即嘧啶-H > 吡嗪-H > 哒嗪-H。此外，本文采用前线轨道理论定性解释了哒嗪明显异于嘧啶和吡嗪的特殊热力学性质(燃烧热和标准生成焓)。将计算化学引入到有机物酸碱性和稳定性的教学中，有助于学生深入理解Lewis酸碱性、等键反应、最高已占据分子轨道(HOMO)，最低未占据分子轨道(LUMO)、前线轨道能隙值等核心概念和杂化轨道理论，教学效果显著提高，成为提升有机化学教学质量的有效辅助工具。","abstractInfoEn":"The basicity strength and stability order of three isomers of diazine in the gas phase were compared by using computational quantum chemistry methods at the B3LYP/6-311+g (d<\/i>,p<\/i>) level. The calculation results indicate that the order of basicity strength is pyridazine > pyrimidine > pyrazine. Based on single point energy calculations of optimized structures, the stability order of the isomers is pyrimidine > pyrazine > pyridazine. Similarly, the stability of their conjugated acids follows the same trend: pyrimidine-H > pyrazine-H > pyridazine-H. The distinct thermodynamic properties of pyridazine, such as its combustion heat and standard enthalpy of formation, were qualitatively explained using frontier orbital theory. Incorporating computational chemistry into the teaching of organic acid-base properties and stability helps students deeply understand key concepts, such as Lewis acid-base properties, isodesmic reactions, highest occupied molecular orbitals (HOMO), lowest unoccupied molecular orbitals (LUMO), frontier orbital gaps, and hybrid orbital theory. This approach significantly enhances teaching effectiveness and serves as a valuable tool for improving the quality of organic chemistry education.","articleNo":"20250311","authorCnList":["吕仁庆"," 王淑涛"," 王芳"," 沈国平"],"authorEnList":["Renqing Lü"," Shutao Wang"," Fang Wang"," Guoping Shen"],"authorList":["吕仁庆"," 王淑涛"," 王芳"," 沈国平"],"authors":"吕仁庆, 王淑涛, 王芳, 沈国平","authorsCn":"吕仁庆, 王淑涛, 王芳, 沈国平","authorsEn":"Renqing Lü, Shutao Wang, Fang Wang, Guoping Shen","categoryName":"专题","categoryNameCn":"专题","categoryNameEn":"Special Subject","citation":"吕仁庆, 王淑涛, 王芳, 沈国平. 计算化学辅助有机化学教学——以二嗪异构体的碱性和稳定性比较为例. 大学化学, 2025, 40(3): 76-82. doi: 10.12461/PKU.DXHX202404119.","citationCn":"吕仁庆, 王淑涛, 王芳, 沈国平. 计算化学辅助有机化学教学——以二嗪异构体的碱性和稳定性比较为例. 大学化学, 2025, 40(3): 76-82. doi: 10.12461/PKU.DXHX202404119.","citationEn":"吕仁庆, 王淑涛, 王芳, 沈国平. Computational Chemistry Aided Organic Chemistry Teaching: A Case of Comparison of Basicity and Stability of Diazine Isomers. University Chemistry, 2025, 40(3): 76-82. doi: 10.12461/PKU.DXHX202404119.","doi":"10.12461/PKU.DXHX202404119","figContent":"","figList":[],"firstFig":"","fpage":"76","highCitedState":"","htmlCount":42,"htmlFile":"","id":"b28d187a-5220-4ab8-a773-4eca73c7b60b","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"二嗪, 气相碱性, 等键反应, 计算化学, 杂化类型","keywordCn":"二嗪, 气相碱性, 等键反应, 计算化学, 杂化类型","keywordCnList":["二嗪"," 气相碱性"," 等键反应"," 计算化学"," 杂化类型"],"keywordEn":"Diazene, Gas-phase basicity, Isodesmic reaction, Computational Chemistry, Hybridization type","keywordEnList":["Diazene"," Gas-phase basicity"," Isodesmic reaction"," Computational Chemistry"," Hybridization type"],"keywordList":["二嗪"," 气相碱性"," 等键反应"," 计算化学"," 杂化类型"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"82","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-11-20","recommendState":"","releaseState":"1","secCount":0,"title":"计算化学辅助有机化学教学——以二嗪异构体的碱性和稳定性比较为例","titleCn":"计算化学辅助有机化学教学——以二嗪异构体的碱性和稳定性比较为例","titleEn":"Computational Chemistry Aided Organic Chemistry Teaching: A Case of Comparison of Basicity and Stability of Diazine Isomers","viewCount":378,"volume":"40","year":2025},{"abstractInfo":"本文介绍了一个面向高年级本科生和研究生开设的探究性计算化学实验。本实验使用常见的量子化学软件Gaussian和GaussView，利用密度泛函和含时密度泛函理论，对具备圆偏振发光(CPL)的分子(联萘)进行结构优化和性质分析，计算得到发光不对称因子(g<\/i>lum<\/sub>)。本实验可以帮助学生熟悉CPL和g<\/i>lum<\/sub>的概念和应用，学会激发态的计算方式，并应用于科研工作当中。","abstractInfoCn":"本文介绍了一个面向高年级本科生和研究生开设的探究性计算化学实验。本实验使用常见的量子化学软件Gaussian和GaussView，利用密度泛函和含时密度泛函理论，对具备圆偏振发光(CPL)的分子(联萘)进行结构优化和性质分析，计算得到发光不对称因子(g<\/i>lum<\/sub>)。本实验可以帮助学生熟悉CPL和g<\/i>lum<\/sub>的概念和应用，学会激发态的计算方式，并应用于科研工作当中。","abstractInfoEn":"This work introduces an exploratory computational chemistry experiment for senior undergraduate and graduate students. The experiment employs commonly available quantum chemistry software, Gaussian and GaussView, and applies density functional theory (DFT) and time-dependent density functional theory (TDDFT), to perform ground- and excited-state geometry optimization, property analysis of an organic molecule (i.e.,<\/i> binaphthalene) with circularly polarized luminescence (CPL) phenomenon. Then, the computational protocols of trivial physical parameters (i.e.,<\/i> emission dissymmetry factors, glum<\/sub><\/i>) are introduced in this experiment. This experiment familiarizes students with the concepts and applications of CPL and glum<\/sub><\/i>, teaches them the protocols of excited-state calculations, and enables them to apply these skills to their research.","articleNo":"20250312","authorCnList":["陈文恺"," 沈芸稼"," 孔祥梦"," 曾艳丽"],"authorEnList":["Wenkai Chen"," Yunjia Shen"," Xiangmeng Kong"," Yanli Zeng"],"authorList":["陈文恺"," 沈芸稼"," 孔祥梦"," 曾艳丽"],"authors":"陈文恺, 沈芸稼, 孔祥梦, 曾艳丽","authorsCn":"陈文恺, 沈芸稼, 孔祥梦, 曾艳丽","authorsEn":"Wenkai Chen, Yunjia Shen, Xiangmeng Kong, Yanli Zeng","categoryName":"专题","categoryNameCn":"专题","categoryNameEn":"Special Subject","citation":"陈文恺, 沈芸稼, 孔祥梦, 曾艳丽. 圆偏振发光中关键物理量的量子化学计算研究——介绍一个探究性计算化学实验. 大学化学, 2025, 40(3): 83-91. doi: 10.12461/PKU.DXHX202405018.","citationCn":"陈文恺, 沈芸稼, 孔祥梦, 曾艳丽. 圆偏振发光中关键物理量的量子化学计算研究——介绍一个探究性计算化学实验. 大学化学, 2025, 40(3): 83-91. doi: 10.12461/PKU.DXHX202405018.","citationEn":"陈文恺, 沈芸稼, 孔祥梦, 曾艳丽. Quantum Chemistry Calculation of Key Physical Quantity in Circularly Polarized Luminescence: Introducing an Exploratory Computational Chemistry Experiment. University Chemistry, 2025, 40(3): 83-91. doi: 10.12461/PKU.DXHX202405018.","doi":"10.12461/PKU.DXHX202405018","figContent":"","figList":[],"firstFig":"","fpage":"83","highCitedState":"","htmlCount":41,"htmlFile":"","id":"a87fe95d-b6b9-423e-b207-aa282040b0a4","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"计算化学实验, 激发态计算, 圆偏振发光","keywordCn":"计算化学实验, 激发态计算, 圆偏振发光","keywordCnList":["计算化学实验"," 激发态计算"," 圆偏振发光"],"keywordEn":"Computational chemistry experiment, Excited-state calculation, Circularly polarized luminescence","keywordEnList":["Computational chemistry experiment"," Excited-state calculation"," Circularly polarized luminescence"],"keywordList":["计算化学实验"," 激发态计算"," 圆偏振发光"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"91","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-12-02","recommendState":"","releaseState":"1","secCount":0,"title":"圆偏振发光中关键物理量的量子化学计算研究——介绍一个探究性计算化学实验","titleCn":"圆偏振发光中关键物理量的量子化学计算研究——介绍一个探究性计算化学实验","titleEn":"Quantum Chemistry Calculation of Key Physical Quantity in Circularly Polarized Luminescence: Introducing an Exploratory Computational Chemistry Experiment","viewCount":329,"volume":"40","year":2025},{"abstractInfo":"酯化反应是一类重要的化学反应类型，通常指醇与羧酸在酸催化下脱水生成酯的反应。本文以几个典型的酯化反应为例，通过量子化学计算，在分子层次上深入探讨了加成-消除、碳正离子和酰基正离子等三种常见的酯化反应机理，分析了反应的热力学和动力学性质。计算结果为理解有机化学教材中关于酯化反应的定性描述，如“酯化反应机理与羧酸和醇的类型有关”“酯化反应中酸脱羟基醇脱氢”“酯化反应速度较慢且为可逆反应”等，提供了直观物理图像和定量支持，有助于学生更深入全面地理解酯化反应。本文可作为引导本科生学习计算化学的教学案例，突出计算化学在解析物质结构与性能关系方面的重要作用。","abstractInfoCn":"酯化反应是一类重要的化学反应类型，通常指醇与羧酸在酸催化下脱水生成酯的反应。本文以几个典型的酯化反应为例，通过量子化学计算，在分子层次上深入探讨了加成-消除、碳正离子和酰基正离子等三种常见的酯化反应机理，分析了反应的热力学和动力学性质。计算结果为理解有机化学教材中关于酯化反应的定性描述，如“酯化反应机理与羧酸和醇的类型有关”“酯化反应中酸脱羟基醇脱氢”“酯化反应速度较慢且为可逆反应”等，提供了直观物理图像和定量支持，有助于学生更深入全面地理解酯化反应。本文可作为引导本科生学习计算化学的教学案例，突出计算化学在解析物质结构与性能关系方面的重要作用。","abstractInfoEn":"Esterification reactions are an important class of chemical reactions, typically involving the reaction between alcohols and carboxylic acids under acid catalysis to form esters via dehydration. This paper uses several typical esterification reactions as examples and explore three common esterification mechanisms at the molecular level: addition-elimination, carbocation, and acyl cation mechanisms. Both the thermodynamic and kinetic properties of the reactions are examined. The calculated results provide intuitive physical images and quantitative support for understanding qualitative descriptions of esterification reactions found in organic chemistry textbooks, such as “The mechanism of esterification reaction depends on the types of carboxylic acids and alcohols”, “The acid eliminates the hydroxyl group, and the alcohol loses a hydrogen atom in esterification reaction”, and “Esterification reactions are slow and reversible”. These findings offer students a deeper, more comprehensive understanding of esterification reactions. This paper can serve as a teaching case to guide undergraduates in learning computational chemistry, emphasizing the important role of computational chemistry in elucidating the relationship between molecular structures and properties.","articleNo":"20250313","authorCnList":["冯爱利"," 陆鑫"," 刘鹏"," 张冬菊"],"authorEnList":["Aili Feng"," Xin Lu"," Peng Liu"," Dongju Zhang"],"authorList":["冯爱利"," 陆鑫"," 刘鹏"," 张冬菊"],"authors":"冯爱利, 陆鑫, 刘鹏, 张冬菊","authorsCn":"冯爱利, 陆鑫, 刘鹏, 张冬菊","authorsEn":"Aili Feng, Xin Lu, Peng Liu, Dongju Zhang","categoryName":"专题","categoryNameCn":"专题","categoryNameEn":"Special Subject","citation":"冯爱利, 陆鑫, 刘鹏, 张冬菊. 酸催化羧酸与醇酯化反应的计算化学研究. 大学化学, 2025, 40(3): 92-99. doi: 10.12461/PKU.DXHX202405072.","citationCn":"冯爱利, 陆鑫, 刘鹏, 张冬菊. 酸催化羧酸与醇酯化反应的计算化学研究. 大学化学, 2025, 40(3): 92-99. doi: 10.12461/PKU.DXHX202405072.","citationEn":"冯爱利, 陆鑫, 刘鹏, 张冬菊. Computational Chemistry Study of Acid-Catalyzed Esterification Reactions between Carboxylic Acids and Alcohols. University Chemistry, 2025, 40(3): 92-99. doi: 10.12461/PKU.DXHX202405072.","doi":"10.12461/PKU.DXHX202405072","figContent":"","figList":[],"firstFig":"","fpage":"92","highCitedState":"","htmlCount":57,"htmlFile":"","id":"cde5d6d2-9d70-41c5-a8b2-c16bd0617106","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"酯化反应, 羧酸, 醇, 反应机理, 量子化学计算","keywordCn":"酯化反应, 羧酸, 醇, 反应机理, 量子化学计算","keywordCnList":["酯化反应"," 羧酸"," 醇"," 反应机理"," 量子化学计算"],"keywordEn":"Esterification reaction, Carboxylic acid, Alcohol, Reaction mechanism, Quantum chemical calculations","keywordEnList":["Esterification reaction"," Carboxylic acid"," Alcohol"," Reaction mechanism"," Quantum chemical calculations"],"keywordList":["酯化反应"," 羧酸"," 醇"," 反应机理"," 量子化学计算"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"99","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2025-01-13","recommendState":"","releaseState":"1","secCount":0,"title":"酸催化羧酸与醇酯化反应的计算化学研究","titleCn":"酸催化羧酸与醇酯化反应的计算化学研究","titleEn":"Computational Chemistry Study of Acid-Catalyzed Esterification Reactions between Carboxylic Acids and Alcohols","viewCount":392,"volume":"40","year":2025},{"abstractInfo":"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。","abstractInfoCn":"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。","abstractInfoEn":"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.","articleNo":"20250314","authorCnList":["陆星元"," 姚宇涛"," 谷俊井"," 苏培峰"],"authorEnList":["Xingyuan Lu"," Yutao Yao"," Junjing Gu"," Peifeng Su"],"authorList":["陆星元"," 姚宇涛"," 谷俊井"," 苏培峰"],"authors":"陆星元, 姚宇涛, 谷俊井, 苏培峰","authorsCn":"陆星元, 姚宇涛, 谷俊井, 苏培峰","authorsEn":"Xingyuan Lu, Yutao Yao, Junjing Gu, Peifeng Su","categoryName":"专题","categoryNameCn":"专题","categoryNameEn":"Special Subject","citation":"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. 大学化学, 2025, 40(3): 100-107. doi: 10.12461/PKU.DXHX202405074.","citationCn":"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. 大学化学, 2025, 40(3): 100-107. doi: 10.12461/PKU.DXHX202405074.","citationEn":"陆星元, 姚宇涛, 谷俊井, 苏培峰. Energy Decomposition Analysis and Its Application in the Many-Body Effect of Water Clusters. University Chemistry, 2025, 40(3): 100-107. doi: 10.12461/PKU.DXHX202405074.","doi":"10.12461/PKU.DXHX202405074","figContent":"","figList":[],"firstFig":"","fpage":"100","highCitedState":"","htmlCount":34,"htmlFile":"","id":"e3001169-21de-4a62-9278-2e7b90bf66a0","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"能量分解分析, 水团簇, 多体效应","keywordCn":"能量分解分析, 水团簇, 多体效应","keywordCnList":["能量分解分析"," 水团簇"," 多体效应"],"keywordEn":"Energy decomposition analysis, Water cluster, Many-body effect","keywordEnList":["Energy decomposition analysis"," Water cluster"," Many-body effect"],"keywordList":["能量分解分析"," 水团簇"," 多体效应"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"107","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2025-01-13","recommendState":"","releaseState":"1","secCount":0,"title":"能量分解分析方法及其在水团簇多体效应中的应用","titleCn":"能量分解分析方法及其在水团簇多体效应中的应用","titleEn":"Energy Decomposition Analysis and Its Application in the Many-Body Effect of Water Clusters","viewCount":292,"volume":"40","year":2025},{"abstractInfo":"结合本科计算化学课程的重要教学内容，本文设计了一个量子化学计算的教学案例，通过使用密度泛函理论计算方法，对含金属硒键的金属配合物分子的电子结构和前线轨道分析，提出这类配合物与烯烃反应的可能活性位点，设计反应路径，计算反应能垒，预测能高效分离提纯乙烯的金属硒配合物。定量、直观地描述反应的立体选择性，旨在使学生理解化学反应与前线轨道对称性之间的关系，了解影响反应规律的因素，强化对电子效应、前线轨道对称性、物质分子轨道相互作用原理等基本理论知识的理解和应用。","abstractInfoCn":"结合本科计算化学课程的重要教学内容，本文设计了一个量子化学计算的教学案例，通过使用密度泛函理论计算方法，对含金属硒键的金属配合物分子的电子结构和前线轨道分析，提出这类配合物与烯烃反应的可能活性位点，设计反应路径，计算反应能垒，预测能高效分离提纯乙烯的金属硒配合物。定量、直观地描述反应的立体选择性，旨在使学生理解化学反应与前线轨道对称性之间的关系，了解影响反应规律的因素，强化对电子效应、前线轨道对称性、物质分子轨道相互作用原理等基本理论知识的理解和应用。","abstractInfoEn":"Combined with the important teaching content of the undergraduate computational chemistry course, this paper presents a quantum chemical computation case study. Using density functional theory (DFT) methods, the electronic structure and frontier molecular orbitals of metal selenium complexes are analyzed to identify potential reactive sites for their reactions with olefins. Reaction pathways are designed, reaction energy barriers are calculated, and the most efficient metal selenium complexes for ethylene separation and purification are predicted. The quantitative and intuitive description of the stereoselectivity of reactions aims to enable students to understand the relationship between chemical reactions and molecular orbital analysis. Additionally, this study enhances students’ comprehension of factors influencing reaction mechanisms and strengthens their understanding and application of fundamental theoretical concepts, such as electronic effects, frontier molecular orbital symmetry, and the principles of molecular orbital interactions.","articleNo":"20250315","authorCnList":["邬佳汛"," 李明德"," 党丽"],"authorEnList":["Jiaxun Wu"," Mingde Li"," Li Dang"],"authorList":["邬佳汛"," 李明德"," 党丽"],"authors":"邬佳汛, 李明德, 党丽","authorsCn":"邬佳汛, 李明德, 党丽","authorsEn":"Jiaxun Wu, Mingde Li, Li Dang","categoryName":"专题","categoryNameCn":"专题","categoryNameEn":"Special Subject","citation":"邬佳汛, 李明德, 党丽. 金属硒配合物与烯烃反应为教学案例分析分子轨道相互作用模式. 大学化学, 2025, 40(3): 108-115. doi: 10.12461/PKU.DXHX202405098.","citationCn":"邬佳汛, 李明德, 党丽. 金属硒配合物与烯烃反应为教学案例分析分子轨道相互作用模式. 大学化学, 2025, 40(3): 108-115. doi: 10.12461/PKU.DXHX202405098.","citationEn":"邬佳汛, 李明德, 党丽. The R eaction of Metal Selenium Complexes with Olefins as a Tutorial Case Study for Analyzing Molecular Orbital Interaction Modes. University Chemistry, 2025, 40(3): 108-115. doi: 10.12461/PKU.DXHX202405098.","doi":"10.12461/PKU.DXHX202405098","figContent":"","figList":[],"firstFig":"","fpage":"108","highCitedState":"","htmlCount":24,"htmlFile":"","id":"ce6ee4b6-8612-4e69-b65c-73ddf43472b3","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"金属硒配合物, 反应位点选择性, 轨道相互作用, 密度泛函理论计算","keywordCn":"金属硒配合物, 反应位点选择性, 轨道相互作用, 密度泛函理论计算","keywordCnList":["金属硒配合物"," 反应位点选择性"," 轨道相互作用"," 密度泛函理论计算"],"keywordEn":"Metal selenium complexes, Reaction site selectivity, Orbital interaction, Density functional theory calculation","keywordEnList":["Metal selenium complexes"," Reaction site selectivity"," Orbital interaction"," Density functional theory calculation"],"keywordList":["金属硒配合物"," 反应位点选择性"," 轨道相互作用"," 密度泛函理论计算"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"115","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2025-01-09","recommendState":"","releaseState":"1","secCount":0,"title":"金属硒配合物与烯烃反应为教学案例分析分子轨道相互作用模式","titleCn":"金属硒配合物与烯烃反应为教学案例分析分子轨道相互作用模式","titleEn":"The R eaction of Metal Selenium Complexes with Olefins as a Tutorial Case Study for Analyzing Molecular Orbital Interaction Modes","viewCount":309,"volume":"40","year":2025},{"abstractInfo":"金属配合物磁化率测定是经典的大学物理化学实验，一般通过古埃磁天平测定配合物磁化率，进而确定配合物中心离子的电子结构，与晶体场理论知识紧密联系。为让学生直观理解电子结构对配合物微观结构和结构稳定性的影响，深入理解实验内容，在传统磁化率测定实验基础上引入计算化学方法，采用Gaussian计算软件分别对FeSO4<\/sub>·7H2<\/sub>O和K4<\/sub>Fe(CN)6<\/sub>·3H2<\/sub>O的中心离子的高、低自旋电子结构进行计算，将抽象、复杂的电子排布的影响具象化到能量和键长的比较，能量低的对应为有利的自旋状态，并将计算优化得到的几何结构与单晶X射线衍射结构数据进行比较，进一步确定有利的自旋状态。本实验以计算为桥梁，将实验测定结果、计算结果与理论知识有机结合起来，有助于培养学生实验结合理论、宏观联系微观的思维方式。同时利于激发高年级本科生的实验兴趣，提高综合实验技能。","abstractInfoCn":"金属配合物磁化率测定是经典的大学物理化学实验，一般通过古埃磁天平测定配合物磁化率，进而确定配合物中心离子的电子结构，与晶体场理论知识紧密联系。为让学生直观理解电子结构对配合物微观结构和结构稳定性的影响，深入理解实验内容，在传统磁化率测定实验基础上引入计算化学方法，采用Gaussian计算软件分别对FeSO4<\/sub>·7H2<\/sub>O和K4<\/sub>Fe(CN)6<\/sub>·3H2<\/sub>O的中心离子的高、低自旋电子结构进行计算，将抽象、复杂的电子排布的影响具象化到能量和键长的比较，能量低的对应为有利的自旋状态，并将计算优化得到的几何结构与单晶X射线衍射结构数据进行比较，进一步确定有利的自旋状态。本实验以计算为桥梁，将实验测定结果、计算结果与理论知识有机结合起来，有助于培养学生实验结合理论、宏观联系微观的思维方式。同时利于激发高年级本科生的实验兴趣，提高综合实验技能。","abstractInfoEn":"Magnetic susceptibility measurement of metal complexes is a classic experiment in undergraduate physical chemistry courses, traditionally performed using a Gouy magnetic balance to determine the electron configuration of the central ion. This process is closely related to the theoretical framework of crystal field theory. To enhance students’ understanding of the impact of electronic structure on the the microstructure and stability of the complexes, computational chemistry methods have been integrated into this experiment. Using Gaussian software, the high-spin and low-spin electronic configurations of the central ions in FeSO4<\/sub>·7H2<\/sub>O and K4<\/sub>Fe(CN)6<\/sub>·3H2<\/sub>O were calculated. This approach transforms the abstract and complex concept of electronic arrangements into a tangible comparison of energy and bond length, where the lower energy configuration corresponds to the more favorable spin state. Additionally, the optimized geometries from the calculations were compared with single-crystal X-ray diffraction data to validate the stable structures. By bridging experimental results, computational findings, and theoretical knowledge, this improved experiment cultivates students' ability to integrate experimental and theoretical approaches and to connect macroscopic observations with microscopic insights. Furthermore, it inspires senior undergraduates to engage more deeply in experimentation and enhances their comprehensive experimental skills.","articleNo":"20250316","authorCnList":["吴红"," 王钰熙"," 冯红艳"," 王晓葵"," 金邦坤"," 雷璇"," 吴强华"," 李红春"],"authorEnList":["Hong Wu"," Yuxi Wang"," Hongyan Feng"," Xiaokui Wang"," Bangkun Jin"," Xuan Lei"," Qianghua Wu"," Hongchun Li"],"authorList":["吴红"," 王钰熙"," 冯红艳"," 王晓葵"," 金邦坤"," 雷璇"," 吴强华"," 李红春"],"authors":"吴红, 王钰熙, 冯红艳, 王晓葵, 金邦坤, 雷璇, 吴强华, 李红春","authorsCn":"吴红, 王钰熙, 冯红艳, 王晓葵, 金邦坤, 雷璇, 吴强华, 李红春","authorsEn":"Hong Wu, Yuxi Wang, Hongyan Feng, Xiaokui Wang, Bangkun Jin, Xuan Lei, Qianghua Wu, Hongchun Li","categoryName":"专题","categoryNameCn":"专题","categoryNameEn":"Special Subject","citation":"吴红, 王钰熙, 冯红艳, 王晓葵, 金邦坤, 雷璇, 吴强华, 李红春. 计算化学在金属配合物磁化率测定实验教学中的应用. 大学化学, 2025, 40(3): 116-123. doi: 10.12461/PKU.DXHX202405141.","citationCn":"吴红, 王钰熙, 冯红艳, 王晓葵, 金邦坤, 雷璇, 吴强华, 李红春. 计算化学在金属配合物磁化率测定实验教学中的应用. 大学化学, 2025, 40(3): 116-123. doi: 10.12461/PKU.DXHX202405141.","citationEn":"吴红, 王钰熙, 冯红艳, 王晓葵, 金邦坤, 雷璇, 吴强华, 李红春. Application of Computational Chemistry in the Determination of Magnetic Susceptibility of Metal Complexes. University Chemistry, 2025, 40(3): 116-123. doi: 10.12461/PKU.DXHX202405141.","doi":"10.12461/PKU.DXHX202405141","figContent":"","figList":[],"firstFig":"","fpage":"116","highCitedState":"","htmlCount":33,"htmlFile":"","id":"14a6edb8-427c-4595-8594-355cb9ad33aa","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"晶体场理论, 金属配合物, 古埃法, 量化计算, 实验改进","keywordCn":"晶体场理论, 金属配合物, 古埃法, 量化计算, 实验改进","keywordCnList":["晶体场理论"," 金属配合物"," 古埃法"," 量化计算"," 实验改进"],"keywordEn":"Crystal field theory, Metal complexes, Gouy method, Computational chemistry, Experimental improvement","keywordEnList":["Crystal field theory"," Metal complexes"," Gouy method"," Computational chemistry"," Experimental improvement"],"keywordList":["晶体场理论"," 金属配合物"," 古埃法"," 量化计算"," 实验改进"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"123","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2025-02-12","recommendState":"","releaseState":"1","secCount":0,"title":"计算化学在金属配合物磁化率测定实验教学中的应用","titleCn":"计算化学在金属配合物磁化率测定实验教学中的应用","titleEn":"Application of Computational Chemistry in the Determination of Magnetic Susceptibility of Metal Complexes","viewCount":311,"volume":"40","year":2025},{"abstractInfo":"基于Python语言实现了教学代码，通过数值计算验证了正交归一性、本征能谱、不确定关系等量子力学基本概念，可用于化学、材料等专业结构化学相关课程的教学或数值实验。本文介绍的方法可扩展至更复杂的一维体系，如简谐或非谐振动、类氢原子径向波函数求解、双势阱、多势阱等常见的化学问题。近年来在我校材料化学专业的教学实践表明，多数同学可接受所授内容并独立实现计算代码，加深了对课程内容的理解。","abstractInfoCn":"基于Python语言实现了教学代码，通过数值计算验证了正交归一性、本征能谱、不确定关系等量子力学基本概念，可用于化学、材料等专业结构化学相关课程的教学或数值实验。本文介绍的方法可扩展至更复杂的一维体系，如简谐或非谐振动、类氢原子径向波函数求解、双势阱、多势阱等常见的化学问题。近年来在我校材料化学专业的教学实践表明，多数同学可接受所授内容并独立实现计算代码，加深了对课程内容的理解。","abstractInfoEn":"A Python-based teaching code has been developed to numerically verify fundamental quantum mechanical concepts, such as orthonormality, eigen spectrum, and uncertainty relations. This tool is applicable for teaching or conducting numerical experiments in structural chemistry courses for students majoring in Chemistry, Materials Science, and related fields. The techniques described can be extended to more complex one-dimensional systems, including harmonic and anharmonic oscillators, the radial wavefunctions of hydrogen-like atoms, and double or multiple potential wells, which are common problems in chemistry. Teaching practices in materials chemistry program at UPC have shown that most students can understand the material and independently implement computational codes, thereby deepening their comprehension of course content.","articleNo":"20250317","authorCnList":["任浩"," 赵文"," 戴昉纳"," 郭文跃"],"authorEnList":["Hao Ren"," Wen Zhao"," Fangna Dai"," Wenyue Guo"],"authorList":["任浩"," 赵文"," 戴昉纳"," 郭文跃"],"authors":"任浩, 赵文, 戴昉纳, 郭文跃","authorsCn":"任浩, 赵文, 戴昉纳, 郭文跃","authorsEn":"Hao Ren, Wen Zhao, Fangna Dai, Wenyue Guo","categoryName":"专题","categoryNameCn":"专题","categoryNameEn":"Special Subject","citation":"任浩, 赵文, 戴昉纳, 郭文跃. 一维量子体系的有限差分求解：(1)基本概念和无限深势阱. 大学化学, 2025, 40(3): 124-131. doi: 10.12461/PKU.DXHX202405145.","citationCn":"任浩, 赵文, 戴昉纳, 郭文跃. 一维量子体系的有限差分求解：(1)基本概念和无限深势阱. 大学化学, 2025, 40(3): 124-131. doi: 10.12461/PKU.DXHX202405145.","citationEn":"任浩, 赵文, 戴昉纳, 郭文跃. Finite Difference Solution of One-Dimensional Quantum Systems: (1) Fundamental Concepts and Infinite Square Well. University Chemistry, 2025, 40(3): 124-131. doi: 10.12461/PKU.DXHX202405145.","doi":"10.12461/PKU.DXHX202405145","figContent":"","figList":[],"firstFig":"","fpage":"124","highCitedState":"","htmlCount":57,"htmlFile":"","id":"c7bbc7e5-4117-48bc-894d-42f4ff361303","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"一维量子体系, 数值计算, 有限差分","keywordCn":"一维量子体系, 数值计算, 有限差分","keywordCnList":["一维量子体系"," 数值计算"," 有限差分"],"keywordEn":"One-dimensional quantum system, Numerical calculations, Finite-difference","keywordEnList":["One-dimensional quantum system"," Numerical calculations"," Finite-difference"],"keywordList":["一维量子体系"," 数值计算"," 有限差分"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"131","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2025-02-12","recommendState":"","releaseState":"1","secCount":0,"title":"一维量子体系的有限差分求解：(1)基本概念和无限深势阱","titleCn":"一维量子体系的有限差分求解：(1)基本概念和无限深势阱","titleEn":"Finite Difference Solution of One-Dimensional Quantum Systems: (1) Fundamental Concepts and Infinite Square Well","viewCount":333,"volume":"40","year":2025},{"abstractInfo":"铬黑T是一种常见的金属离子指示剂，其颜色随溶液pH值不同而变化，且与其金属离子络合物颜色有明显差异，可有效指示反应终点，在分析化学领域有广泛应用。本文用计算化学方法研究了铬黑T及其典型金属离子(Mg2+<\/sup>、Ca2+<\/sup>)络合物的分子结构，计算了它们的紫外可见光谱，分析了其分子结构与电子光谱之间的内在关联，并使用紫外-可见吸收光谱法测定了不同pH值的铬黑T溶液及其钙、镁络合物的吸收光谱。理论与实验研究相结合阐释了铬黑T指示剂的显色和变色原理，研究结果有助于加深对铬黑T结构-性能关系的理解。","abstractInfoCn":"铬黑T是一种常见的金属离子指示剂，其颜色随溶液pH值不同而变化，且与其金属离子络合物颜色有明显差异，可有效指示反应终点，在分析化学领域有广泛应用。本文用计算化学方法研究了铬黑T及其典型金属离子(Mg2+<\/sup>、Ca2+<\/sup>)络合物的分子结构，计算了它们的紫外可见光谱，分析了其分子结构与电子光谱之间的内在关联，并使用紫外-可见吸收光谱法测定了不同pH值的铬黑T溶液及其钙、镁络合物的吸收光谱。理论与实验研究相结合阐释了铬黑T指示剂的显色和变色原理，研究结果有助于加深对铬黑T结构-性能关系的理解。","abstractInfoEn":"Eriochrome Black T (EBT) is a widely used metal ion indicator, whose color varies with the pH of the solution and differs significantly from the color of its metal ion complexes. This makes it an effective tool for indicating reaction endpoints, with broad applications in analytical chemistry. In this study, computational chemistry methods were used to investigate the molecular structure of EBT and its complexes with typical metal ions (Ca2+<\/sup> and Mg2+<\/sup>), calculate their UV-visible electronic spectra, and analyze the intrinsic relationship between molecular structure and electronic spectra. Additionally, UV-visible absorption spectroscopy was employed to measure the absorption spectra of EBT solutions and its calcium and magnesium complexes under varying pH conditions. By integrating theoretical and experimental approaches, this study elucidates the mechanisms behind the coloration and color change of EBT, providing insights into the structure-property relationship of this indicator.","articleNo":"20250318","authorCnList":["李翼"," 曹兆祥"," 刘鹏"," 吴霞"," 张冬菊"],"authorEnList":["Yi Li"," Zhaoxiang Cao"," Peng Liu"," Xia Wu"," Dongju Zhang"],"authorList":["李翼"," 曹兆祥"," 刘鹏"," 吴霞"," 张冬菊"],"authors":"李翼, 曹兆祥, 刘鹏, 吴霞, 张冬菊","authorsCn":"李翼, 曹兆祥, 刘鹏, 吴霞, 张冬菊","authorsEn":"Yi Li, Zhaoxiang Cao, Peng Liu, Xia Wu, Dongju Zhang","categoryName":"专题","categoryNameCn":"专题","categoryNameEn":"Special Subject","citation":"李翼, 曹兆祥, 刘鹏, 吴霞, 张冬菊. 计算化学与紫外-可见吸收光谱法相结合揭示铬黑T指示剂的显色和变色机理. 大学化学, 2025, 40(3): 132-139. doi: 10.12461/PKU.DXHX202405154.","citationCn":"李翼, 曹兆祥, 刘鹏, 吴霞, 张冬菊. 计算化学与紫外-可见吸收光谱法相结合揭示铬黑T指示剂的显色和变色机理. 大学化学, 2025, 40(3): 132-139. doi: 10.12461/PKU.DXHX202405154.","citationEn":"李翼, 曹兆祥, 刘鹏, 吴霞, 张冬菊. Revealing the Coloration and Color Change Mechanisms of the Eriochrome Black T Indicator through Computational Chemistry and UV-Visible Absorption Spectroscopy. University Chemistry, 2025, 40(3): 132-139. doi: 10.12461/PKU.DXHX202405154.","doi":"10.12461/PKU.DXHX202405154","figContent":"","figList":[],"firstFig":"","fpage":"132","highCitedState":"","htmlCount":144,"htmlFile":"","id":"10371b43-a479-47ab-a12d-b30d30d1cb4e","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"铬黑T (EBT), 紫外-可见吸收光谱, 计算化学, 结构-性能关系","keywordCn":"铬黑T (EBT), 紫外-可见吸收光谱, 计算化学, 结构-性能关系","keywordCnList":["铬黑T (EBT)"," 紫外-可见吸收光谱"," 计算化学"," 结构-性能关系"],"keywordEn":"Eriochrome Black T (EBT), UV-Vis absorption spectrum, Computational chemistry, Structure-property relationship","keywordEnList":["Eriochrome Black T (EBT)"," UV-Vis absorption spectrum"," Computational chemistry"," Structure-property relationship"],"keywordList":["铬黑T (EBT)"," 紫外-可见吸收光谱"," 计算化学"," 结构-性能关系"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"139","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2025-02-12","recommendState":"","releaseState":"1","secCount":0,"title":"计算化学与紫外-可见吸收光谱法相结合揭示铬黑T指示剂的显色和变色机理","titleCn":"计算化学与紫外-可见吸收光谱法相结合揭示铬黑T指示剂的显色和变色机理","titleEn":"Revealing the Coloration and Color Change Mechanisms of the Eriochrome Black T Indicator through Computational Chemistry and UV-Visible Absorption Spectroscopy","viewCount":526,"volume":"40","year":2025},{"abstractInfo":"为了更好地培养新时代化学人才，在本科生教育体系中设置相关模拟上机课程具有重要意义。本文以本课题组开发的模拟方法和软件为例，设计了两个模拟实验，即“H2<\/sub>在Cu(111)表面解离反应势能面的构建”和“沸石分子筛表面酸性表征及模拟”,旨在加深化学与材料学科本科生对理论模拟的理解，感受人工智能技术带来的巨大进步。","abstractInfoCn":"为了更好地培养新时代化学人才，在本科生教育体系中设置相关模拟上机课程具有重要意义。本文以本课题组开发的模拟方法和软件为例，设计了两个模拟实验，即“H2<\/sub>在Cu(111)表面解离反应势能面的构建”和“沸石分子筛表面酸性表征及模拟”,旨在加深化学与材料学科本科生对理论模拟的理解，感受人工智能技术带来的巨大进步。","abstractInfoEn":"Integrating theoretical simulation courses into undergraduate education for chemistry and materials science is of great significance for cultivating modern chemistry talents. Using the simulation methods and software developed by our research group, we designed two simulation experiments: \"Construction of the Potential Energy Surface for H2<\/sub> Dissociation on the Cu(111) Surface\" and \"Characterization and Simulation of Acidity on Zeolite Molecular Sieve Surfaces\". These experiments aim to deepen the undergraduates’ comprehension of theoretical simulations and highlight the transformative advancements driven by artificial intelligence technology.","articleNo":"20250319","authorCnList":["谢忻恬"," 马思聪"," 李晔飞"," 商城"," 刘智攀"],"authorEnList":["Xintian Xie"," Sicong Ma"," Yefei Li"," Cheng Shang"," Zhipan Liu"],"authorList":["谢忻恬"," 马思聪"," 李晔飞"," 商城"," 刘智攀"],"authors":"谢忻恬, 马思聪, 李晔飞, 商城, 刘智攀","authorsCn":"谢忻恬, 马思聪, 李晔飞, 商城, 刘智攀","authorsEn":"Xintian Xie, Sicong Ma, Yefei Li, Cheng Shang, Zhipan Liu","categoryName":"专题","categoryNameCn":"专题","categoryNameEn":"Special Subject","citation":"谢忻恬, 马思聪, 李晔飞, 商城, 刘智攀. 基于机器学习势函数的理论模拟在本科生教学实验课设计中的应用. 大学化学, 2025, 40(3): 140-147. doi: 10.12461/PKU.DXHX202405164.","citationCn":"谢忻恬, 马思聪, 李晔飞, 商城, 刘智攀. 基于机器学习势函数的理论模拟在本科生教学实验课设计中的应用. 大学化学, 2025, 40(3): 140-147. doi: 10.12461/PKU.DXHX202405164.","citationEn":"谢忻恬, 马思聪, 李晔飞, 商城, 刘智攀. Application of Machine Learning Potential-based Theoretical Simulations in Undergraduate Teaching Laboratory Course Design. University Chemistry, 2025, 40(3): 140-147. doi: 10.12461/PKU.DXHX202405164.","doi":"10.12461/PKU.DXHX202405164","figContent":"","figList":[],"firstFig":"","fpage":"140","highCitedState":"","htmlCount":38,"htmlFile":"","id":"ed872624-cf86-4146-ad64-33930bb035b0","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"理论模拟实验, 人工智能, 势能面搜索","keywordCn":"理论模拟实验, 人工智能, 势能面搜索","keywordCnList":["理论模拟实验"," 人工智能"," 势能面搜索"],"keywordEn":"Experiment of simulation, Artificial intelligence, Potential energy surface exploration","keywordEnList":["Experiment of simulation"," Artificial intelligence"," Potential energy surface exploration"],"keywordList":["理论模拟实验"," 人工智能"," 势能面搜索"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"147","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2025-02-12","recommendState":"","releaseState":"1","secCount":0,"title":"基于机器学习势函数的理论模拟在本科生教学实验课设计中的应用","titleCn":"基于机器学习势函数的理论模拟在本科生教学实验课设计中的应用","titleEn":"Application of Machine Learning Potential-based Theoretical Simulations in Undergraduate Teaching Laboratory Course Design","viewCount":325,"volume":"40","year":2025},{"abstractInfo":"电化学教学的重难点之一，是使学生理解抽象的电化学界面现象。通过经典密度泛函理论(CDFT)计算，可以得到电化学界面上的离子密度分布。课堂上借助CDFT，将电化学界面快速、直观地展示出来，可以帮助学生理解电化学过程机理，并探索其在化学电源、增强采油等前沿领域的应用，有助于大幅度提高教学质量和激发学生的学习兴趣。","abstractInfoCn":"电化学教学的重难点之一，是使学生理解抽象的电化学界面现象。通过经典密度泛函理论(CDFT)计算，可以得到电化学界面上的离子密度分布。课堂上借助CDFT，将电化学界面快速、直观地展示出来，可以帮助学生理解电化学过程机理，并探索其在化学电源、增强采油等前沿领域的应用，有助于大幅度提高教学质量和激发学生的学习兴趣。","abstractInfoEn":"Understanding abstract electrochemical interface phenomena is a key challenge in electrochemical education. Classical density functional theory (CDFT) calculations enable the visualization of ion density distributions at electrochemical interfaces. Introducing CDFT in the classroom facilitates the clear visualization of electrochemical interfaces, helping students grasp the mechanisms of electrochemical processes. Furthermore, this approach facilitates exploration of applications in advanced fields such as chemical power sources and enhanced oil recovery. Consequently, this approach significantly enhances teaching effectiveness and inspires students' enthusiasm for learning.","articleNo":"20250320","authorCnList":["朱美凤"," 程锦"," 黄凯"," 练成"," 徐首红"," 刘洪来"],"authorEnList":["Meifeng Zhu"," Jin Cheng"," Kai Huang"," Cheng Lian"," Shouhong Xu"," Honglai Liu"],"authorList":["朱美凤"," 程锦"," 黄凯"," 练成"," 徐首红"," 刘洪来"],"authors":"朱美凤, 程锦, 黄凯, 练成, 徐首红, 刘洪来","authorsCn":"朱美凤, 程锦, 黄凯, 练成, 徐首红, 刘洪来","authorsEn":"Meifeng Zhu, Jin Cheng, Kai Huang, Cheng Lian, Shouhong Xu, Honglai Liu","categoryName":"专题","categoryNameCn":"专题","categoryNameEn":"Special Subject","citation":"朱美凤, 程锦, 黄凯, 练成, 徐首红, 刘洪来. 经典密度泛函理论辅助理解电化学界面. 大学化学, 2025, 40(3): 148-152. doi: 10.12461/PKU.DXHX202405166.","citationCn":"朱美凤, 程锦, 黄凯, 练成, 徐首红, 刘洪来. 经典密度泛函理论辅助理解电化学界面. 大学化学, 2025, 40(3): 148-152. doi: 10.12461/PKU.DXHX202405166.","citationEn":"朱美凤, 程锦, 黄凯, 练成, 徐首红, 刘洪来. Classical Density Functional Theory for Understanding Electrochemical Interface. University Chemistry, 2025, 40(3): 148-152. doi: 10.12461/PKU.DXHX202405166.","doi":"10.12461/PKU.DXHX202405166","figContent":"","figList":[],"firstFig":"","fpage":"148","highCitedState":"","htmlCount":37,"htmlFile":"","id":"be692b08-6add-441f-8cbd-23e7c4679eb4","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"电化学界面, 双电层, 经典密度泛函理论, 电化学教学","keywordCn":"电化学界面, 双电层, 经典密度泛函理论, 电化学教学","keywordCnList":["电化学界面"," 双电层"," 经典密度泛函理论"," 电化学教学"],"keywordEn":"Electrochemical interface, Double electric layer, Classical density functional theory, Electrochemical teaching","keywordEnList":["Electrochemical interface"," Double electric layer"," Classical density functional theory"," Electrochemical teaching"],"keywordList":["电化学界面"," 双电层"," 经典密度泛函理论"," 电化学教学"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"152","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2025-02-21","recommendState":"","releaseState":"1","secCount":0,"title":"经典密度泛函理论辅助理解电化学界面","titleCn":"经典密度泛函理论辅助理解电化学界面","titleEn":"Classical Density Functional Theory for Understanding Electrochemical Interface","viewCount":351,"volume":"40","year":2025},{"abstractInfo":"Beckmann重排反应是有机化学教学课程中的经典重排反应，但目前主流教材中对该重排反应的反应机理阐述不够具体，学生在学习过程中缺乏对反应更深刻的理解和认知。本案例以三类酮肟结构在两种不同的质子源环境下为例，通过量子化学计算对Beckmann重排反应的反应机理进行对比研究，阐明其重排反应机制，并利用前线分子轨道分析σ<\/i>-型和π<\/i>-型腈鎓离子中间体的电子结构。本文旨在帮助学生加深对Beckmann重排反应的认知，并学习使用理论计算化学方法研究化学反应及其内在机制。","abstractInfoCn":"Beckmann重排反应是有机化学教学课程中的经典重排反应，但目前主流教材中对该重排反应的反应机理阐述不够具体，学生在学习过程中缺乏对反应更深刻的理解和认知。本案例以三类酮肟结构在两种不同的质子源环境下为例，通过量子化学计算对Beckmann重排反应的反应机理进行对比研究，阐明其重排反应机制，并利用前线分子轨道分析σ<\/i>-型和π<\/i>-型腈鎓离子中间体的电子结构。本文旨在帮助学生加深对Beckmann重排反应的认知，并学习使用理论计算化学方法研究化学反应及其内在机制。","abstractInfoEn":"Beckmann rearrangement is a classical reaction in the courses of organic chemistry. However, mainstream textbooks often lack detailed explanations of its reaction mechanism, leaving students with a superficial understanding. This study investigates the Beckmann rearrangement mechanism of three types of ketoxime structures under two different proton sources using quantum chemical calculations. The detailed comparison and analysis provide insights into rearrangement process, including the migration rules of cis<\/i>- and trans<\/i>-ketoxime structures. Additionally, the electronic structures of the σ<\/i>-type and π<\/i>-type nitrilium ion intermediates are analyzed through frontier molecular orbital theory. This work aims to deepen students’ understanding of Beckmann rearrangement and introduce them to the application of theoretical computational chemistry in studying chemical reactions and their underlying mechanisms.","articleNo":"20250321","authorCnList":["黄嘉博"," 黎权鑫"," 曹中艳"," 党丽"," 倪绍飞"],"authorEnList":["Jiabo Huang"," Quanxin Li"," Zhongyan Cao"," Li Dang"," Shaofei Ni"],"authorList":["黄嘉博"," 黎权鑫"," 曹中艳"," 党丽"," 倪绍飞"],"authors":"黄嘉博, 黎权鑫, 曹中艳, 党丽, 倪绍飞","authorsCn":"黄嘉博, 黎权鑫, 曹中艳, 党丽, 倪绍飞","authorsEn":"Jiabo Huang, Quanxin Li, Zhongyan Cao, Li Dang, Shaofei Ni","categoryName":"专题","categoryNameCn":"专题","categoryNameEn":"Special Subject","citation":"黄嘉博, 黎权鑫, 曹中艳, 党丽, 倪绍飞. 基于量子化学计算阐明基础化学课程中的Beckmann重排反应机制. 大学化学, 2025, 40(3): 153-159. doi: 10.12461/PKU.DXHX202405172.","citationCn":"黄嘉博, 黎权鑫, 曹中艳, 党丽, 倪绍飞. 基于量子化学计算阐明基础化学课程中的Beckmann重排反应机制. 大学化学, 2025, 40(3): 153-159. doi: 10.12461/PKU.DXHX202405172.","citationEn":"黄嘉博, 黎权鑫, 曹中艳, 党丽, 倪绍飞. Elucidating the Mechanism of Beckmann Rearrangement Reaction Using Quantum Chemical Calculations. University Chemistry, 2025, 40(3): 153-159. doi: 10.12461/PKU.DXHX202405172.","doi":"10.12461/PKU.DXHX202405172","figContent":"","figList":[],"firstFig":"","fpage":"153","highCitedState":"","htmlCount":37,"htmlFile":"","id":"146e38be-9cb9-460a-b58a-38fcecff1c1e","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"Beckmann重排, DFT计算, 反应机理","keywordCn":"Beckmann重排, DFT计算, 反应机理","keywordCnList":["Beckmann重排"," DFT计算"," 反应机理"],"keywordEn":"Beckmann rearrangement, DFT calculations, Reaction mechanism","keywordEnList":["Beckmann rearrangement"," DFT calculations"," Reaction mechanism"],"keywordList":["Beckmann重排"," DFT计算"," 反应机理"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"159","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2025-02-24","recommendState":"","releaseState":"1","secCount":0,"title":"基于量子化学计算阐明基础化学课程中的Beckmann重排反应机制","titleCn":"基于量子化学计算阐明基础化学课程中的Beckmann重排反应机制","titleEn":"Elucidating the Mechanism of Beckmann Rearrangement Reaction Using Quantum Chemical Calculations","viewCount":332,"volume":"40","year":2025},{"abstractInfo":"在结构化学课程教学中，由于一些概念的抽象性常常让学生们感到难以理解。因此，本文构建NiFe层状双氢氧化物(NiFe-LDH)电催化析氧反应(OER)第一性原理计算实验，采用MaterialsStudio(MS)软件构建NiFe-LDH(100)晶面和(110)晶面的结构模型，使用第一性原理计算软件VASP对其电催化析氧反应(OER)性能进行理论研究，通过VESTA软件显示差分电荷密度，并分析计算结果。设计实验采用“理论知识讲解+软件操作演示+科研案例分析”相结合的模式，不仅有利于学生加强对晶体结构、空间点群等抽象概念的理解，而且使课程教学内容变得形象具体，激发学生学习结构化学课程的兴趣。这既提升学生采用分子模拟软件解决化学中科学问题的研究水平，同时培养学生剖析化学中结构与性质关系的创新思维。","abstractInfoCn":"在结构化学课程教学中，由于一些概念的抽象性常常让学生们感到难以理解。因此，本文构建NiFe层状双氢氧化物(NiFe-LDH)电催化析氧反应(OER)第一性原理计算实验，采用Materials Studio (MS)软件构建NiFe-LDH(100)晶面和(110)晶面的结构模型，使用第一性原理计算软件VASP对其电催化析氧反应(OER)性能进行理论研究，通过VESTA软件显示差分电荷密度，并分析计算结果。设计实验采用“理论知识讲解+软件操作演示+科研案例分析”相结合的模式，不仅有利于学生加强对晶体结构、空间点群等抽象概念的理解，而且使课程教学内容变得形象具体，激发学生学习结构化学课程的兴趣。这既提升学生采用分子模拟软件解决化学中科学问题的研究水平，同时培养学生剖析化学中结构与性质关系的创新思维。","abstractInfoEn":"In structural chemistry education, the abstract nature of certain concepts often poses challenges for students' understanding. To address this, we have developed a first-principles calculation experiment for NiFe layered double hydroxide (NiFe-LDH) electrocatalytic oxygen evolution reaction (OER). The structural models of NiFe-LDH (100) and (110) crystal planes were constructed using Materials Studio (MS) software. Theoretical studies on the OER performance were conducted using the first-principles calculation software VASP, and the charge density difference was visualized with VESTA software. The experiment is designed using a combination of “theoretical knowledge explanation + software operation demonstration + scientific research case analysis”, which not only helps students better understand abstract concepts like crystal structure and space point group, but also makes the teaching content more concrete and engaging, thereby fostering students' interest in structural chemistry. This approach enhances students' research capabilities in applying molecular simulation software to solve chemical problems, while also promoting innovative thinking in analyzing the relationship between structure and properties in chemistry.","articleNo":"20250322","authorCnList":["李亚平"," 安赛"," 曹爱青"," 李世龙"," 雷鸣"],"authorEnList":["Yaping Li"," Sai An"," Aiqing Cao"," Shilong Li"," Ming Lei"],"authorList":["李亚平"," 安赛"," 曹爱青"," 李世龙"," 雷鸣"],"authors":"李亚平, 安赛, 曹爱青, 李世龙, 雷鸣","authorsCn":"李亚平, 安赛, 曹爱青, 李世龙, 雷鸣","authorsEn":"Yaping Li, Sai An, Aiqing Cao, Shilong Li, Ming Lei","categoryName":"专题","categoryNameCn":"专题","categoryNameEn":"Special Subject","citation":"李亚平, 安赛, 曹爱青, 李世龙, 雷鸣. 分子模拟软件在结构化学课程教学中的应用——NiFe水滑石电催化OER第一性原理计算. 大学化学, 2025, 40(3): 160-170. doi: 10.12461/PKU.DXHX202405185.","citationCn":"李亚平, 安赛, 曹爱青, 李世龙, 雷鸣. 分子模拟软件在结构化学课程教学中的应用——NiFe水滑石电催化OER第一性原理计算. 大学化学, 2025, 40(3): 160-170. doi: 10.12461/PKU.DXHX202405185.","citationEn":"李亚平, 安赛, 曹爱青, 李世龙, 雷鸣. The Application of Molecular Simulation Software in Structural Chemistry Education: First-Principles Calculation of NiFe Layered Double Hydroxide. University Chemistry, 2025, 40(3): 160-170. doi: 10.12461/PKU.DXHX202405185.","doi":"10.12461/PKU.DXHX202405185","figContent":"","figList":[],"firstFig":"","fpage":"160","highCitedState":"","htmlCount":64,"htmlFile":"","id":"0f2768fc-0c3c-4c6c-b2c9-c8c7816737eb","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"结构化学, NiFe层状双氢氧化物, Materials Studio, 第一性原理计算, 差分电荷","keywordCn":"结构化学, NiFe层状双氢氧化物, Materials Studio, 第一性原理计算, 差分电荷","keywordCnList":["结构化学"," NiFe层状双氢氧化物"," Materials Studio"," 第一性原理计算"," 差分电荷"],"keywordEn":"Structural chemistry, NiFe layered double hydroxide, Materials Studio, First-principles calculation, Charge density difference","keywordEnList":["Structural chemistry"," NiFe layered double hydroxide"," Materials Studio"," First-principles calculation"," Charge density difference"],"keywordList":["结构化学"," NiFe层状双氢氧化物"," Materials Studio"," 第一性原理计算"," 差分电荷"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"170","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2025-02-28","recommendState":"","releaseState":"1","secCount":0,"title":"分子模拟软件在结构化学课程教学中的应用——NiFe水滑石电催化OER第一性原理计算","titleCn":"分子模拟软件在结构化学课程教学中的应用——NiFe水滑石电催化OER第一性原理计算","titleEn":"The Application of Molecular Simulation Software in Structural Chemistry Education: First-Principles Calculation of NiFe Layered Double Hydroxide","viewCount":377,"volume":"40","year":2025},{"abstractInfo":"设计了一个面向高年级本科生或者研究生的综合材料计算模拟实验。通过材料计算模拟和机器学习手段研究二维材料的禁带宽度。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，同时培养学生应用第一性原理和机器学习解决材料问题的能力。","abstractInfoCn":"设计了一个面向高年级本科生或者研究生的综合材料计算模拟实验。通过材料计算模拟和机器学习手段研究二维材料的禁带宽度。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，同时培养学生应用第一性原理和机器学习解决材料问题的能力。","abstractInfoEn":"This paper presents a comprehensive computational materials science experiment designed for senior undergraduate and graduate students. The band gaps of two-dimensional materials are investigated using materials simulation and machine learning techniques. Through this experiment, students will gain a foundational understanding of machine learning principles and workflows, while also developing their ability to apply first-principles calculations and machine learning to solve materials-related problems.","articleNo":"20250323","authorCnList":["周佳"," 钟华英"],"authorEnList":["Jia Zhou"," Huaying Zhong"],"authorList":["周佳"," 钟华英"],"authors":"周佳, 钟华英","authorsCn":"周佳, 钟华英","authorsEn":"Jia Zhou, Huaying Zhong","categoryName":"专题","categoryNameCn":"专题","categoryNameEn":"Special Subject","citation":"周佳, 钟华英. 与机器学习相结合的计算材料学实验设计. 大学化学, 2025, 40(3): 171-177. doi: 10.12461/PKU.DXHX202406004.","citationCn":"周佳, 钟华英. 与机器学习相结合的计算材料学实验设计. 大学化学, 2025, 40(3): 171-177. doi: 10.12461/PKU.DXHX202406004.","citationEn":"周佳, 钟华英. Experimental Design of Computational Materials Science Combined with Machine Learning. University Chemistry, 2025, 40(3): 171-177. doi: 10.12461/PKU.DXHX202406004.","doi":"10.12461/PKU.DXHX202406004","figContent":"","figList":[],"firstFig":"","fpage":"171","highCitedState":"","htmlCount":47,"htmlFile":"","id":"ca45265c-67ee-4afa-b810-7736ea3c8c31","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"二维材料, 材料模拟, 第一性原理, 机器学习, 禁带宽度","keywordCn":"二维材料, 材料模拟, 第一性原理, 机器学习, 禁带宽度","keywordCnList":["二维材料"," 材料模拟"," 第一性原理"," 机器学习"," 禁带宽度"],"keywordEn":"Two-dimensional materials, Materials simulation, First-principles, Machine learning, Band gaps","keywordEnList":["Two-dimensional materials"," Materials simulation"," First-principles"," Machine learning"," Band gaps"],"keywordList":["二维材料"," 材料模拟"," 第一性原理"," 机器学习"," 禁带宽度"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"177","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2025-02-12","recommendState":"","releaseState":"1","secCount":0,"title":"与机器学习相结合的计算材料学实验设计","titleCn":"与机器学习相结合的计算材料学实验设计","titleEn":"Experimental Design of Computational Materials Science Combined with Machine Learning","viewCount":363,"volume":"40","year":2025},{"abstractInfo":"振动斯塔克效应(vibrationalStarkeffect)是指振动光谱在外加电场作用下发生移动的现象，该效应在现代化学中有广泛的应用。为了增进对振动斯达克效应的理解，本文选择了水的单分子H2<\/sub>O和二聚体分子(H2<\/sub>O)2<\/sub>，通过密度泛函理论计算展示了外加定向电场对这两个分子的振动频率的影响。计算显示，外加定向电场直接影响分子的几何结构、电荷密度、偶极矩、能量，以及振动频率。随着电场强度的增大，H2<\/sub>O和(H2<\/sub>O)2<\/sub>分子的红外振动光谱都出现了收缩现象，即高频的O―H伸缩振动红移，而低频的H―O―H弯曲振动蓝移，这与文献中模拟结果一致。本文为理解振动斯塔克效应提供了一个简单清晰的理论计算案例。","abstractInfoCn":"振动斯塔克效应(vibrational Stark effect)是指振动光谱在外加电场作用下发生移动的现象，该效应在现代化学中有广泛的应用。为了增进对振动斯达克效应的理解，本文选择了水的单分子H2<\/sub>O和二聚体分子(H2<\/sub>O)2<\/sub>，通过密度泛函理论计算展示了外加定向电场对这两个分子的振动频率的影响。计算显示，外加定向电场直接影响分子的几何结构、电荷密度、偶极矩、能量，以及振动频率。随着电场强度的增大，H2<\/sub>O和(H2<\/sub>O)2<\/sub>分子的红外振动光谱都出现了收缩现象，即高频的O―H伸缩振动红移，而低频的H―O―H弯曲振动蓝移，这与文献中模拟结果一致。本文为理解振动斯塔克效应提供了一个简单清晰的理论计算案例。","abstractInfoEn":"The vibrational Stark effect refers to the infrared spectral lines shifting when exposed to an external electric field. This effect has broad applications in modern chemistry. To facilitate the understanding of the vibrational Stark effect, we selected two water molecules for study, i.e<\/i>., the monomer H2<\/sub>O and the dimer (H2<\/sub>O)2<\/sub>. Using density functional theory calculations, we investigated the influence of an applied electric field directly affects the targeted molecules' geometry, electron density, dipole moment, energy, and vibrational frequencies. As the field strength increases, both H2<\/sub>O and (H2<\/sub>O)2<\/sub> exhibits spectral shrink, with a redshift of the high-frequency O―H stretching vibrations and a blueshift of the lower-frequency H―O―H bending vibrations. These findings are consistent with previous simulation results reported in the literature. This work provides a straightforward and clear computational case for understanding the vibrational Stark effect.","articleNo":"20250324","authorCnList":["赵素品"," 谢静"],"authorEnList":["Supin Zhao"," Jing Xie"],"authorList":["赵素品"," 谢静"],"authors":"赵素品, 谢静","authorsCn":"赵素品, 谢静","authorsEn":"Supin Zhao, Jing Xie","categoryName":"专题","categoryNameCn":"专题","categoryNameEn":"Special Subject","citation":"赵素品, 谢静. 应用量化计算理解水分子的振动斯塔克效应. 大学化学, 2025, 40(3): 178-185. doi: 10.12461/PKU.DXHX202406024.","citationCn":"赵素品, 谢静. 应用量化计算理解水分子的振动斯塔克效应. 大学化学, 2025, 40(3): 178-185. doi: 10.12461/PKU.DXHX202406024.","citationEn":"赵素品, 谢静. Understanding the Vibrational Stark Effect of Water Molecules Using Quantum Chemistry Calculations. University Chemistry, 2025, 40(3): 178-185. doi: 10.12461/PKU.DXHX202406024.","doi":"10.12461/PKU.DXHX202406024","figContent":"","figList":[],"firstFig":"","fpage":"178","highCitedState":"","htmlCount":29,"htmlFile":"","id":"5eefe767-2a9f-4460-a60b-209c5aa55a7d","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"斯塔克效应, 定向外电场, 量子化学计算, 红外光谱","keywordCn":"斯塔克效应, 定向外电场, 量子化学计算, 红外光谱","keywordCnList":["斯塔克效应"," 定向外电场"," 量子化学计算"," 红外光谱"],"keywordEn":"Stark effect, Oriented external electric fields, Quantum chemical calculation, Infrared vibration spectrum","keywordEnList":["Stark effect"," Oriented external electric fields"," Quantum chemical calculation"," Infrared vibration spectrum"],"keywordList":["斯塔克效应"," 定向外电场"," 量子化学计算"," 红外光谱"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"185","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2025-02-21","recommendState":"","releaseState":"1","secCount":0,"title":"应用量化计算理解水分子的振动斯塔克效应","titleCn":"应用量化计算理解水分子的振动斯塔克效应","titleEn":"Understanding the Vibrational Stark Effect of Water Molecules Using Quantum Chemistry Calculations","viewCount":329,"volume":"40","year":2025},{"abstractInfo":"苯(C6<\/sub>H6<\/sub>)与二十面体硼烷(B12<\/sub>H12<\/sub>2-<\/sup>)是具有π<\/i>-和σ<\/i>-芳香性分子的典型代表。本实验采用密度泛函理论(DFT)分别计算二者的分子轨道图及核独立化学位移值，引导学生了解计算化学研究芳香性的一般方法，构建对电子离域结构的直观认知。通过对比分析，帮助学生加深对芳香性的理解，达到巩固基础，拓宽视野，提升创新技能的目的。实验普适性好，易于推广。","abstractInfoCn":"苯(C6<\/sub>H6<\/sub>)与二十面体硼烷(B12<\/sub>H12<\/sub>2-<\/sup>)是具有π<\/i>-和σ<\/i>-芳香性分子的典型代表。本实验采用密度泛函理论(DFT)分别计算二者的分子轨道图及核独立化学位移值，引导学生了解计算化学研究芳香性的一般方法，构建对电子离域结构的直观认知。通过对比分析，帮助学生加深对芳香性的理解，达到巩固基础，拓宽视野，提升创新技能的目的。实验普适性好，易于推广。","abstractInfoEn":"Benzene (C6<\/sub>H6<\/sub>) and icosahedral borane (B12<\/sub>H12<\/sub>2-<\/sup>) are classical examples of molecules exhibiting π<\/i>-aromaticity and σ-aromaticity, respectively. This experiment utilizes density functional theory (DFT) calculations to plot the molecular orbitals and nucleus-independent chemical shift (NICS) of both C6<\/sub>H6<\/sub> and B12<\/sub>H12<\/sub>2-<\/sup>. The goal is to provide students with a deeper understanding of aromaticity, particularly σ<\/i>-aromaticity. By comparing the two systems, the experimental helps students grasp general methods for studying aromaticity through computational chemistry, thereby expanding their knowledge and fostering innovation skills. The experiment is highly universal, practical, and easily adaptable for broader use.","articleNo":"20250325","authorCnList":["刘吉英"," 李泽华"," 张文静"," 魏东辉"],"authorEnList":["Jiying Liu"," Zehua Li"," Wenjing Zhang"," Donghui Wei"],"authorList":["刘吉英"," 李泽华"," 张文静"," 魏东辉"],"authors":"刘吉英, 李泽华, 张文静, 魏东辉","authorsCn":"刘吉英, 李泽华, 张文静, 魏东辉","authorsEn":"Jiying Liu, Zehua Li, Wenjing Zhang, Donghui Wei","categoryName":"专题","categoryNameCn":"专题","categoryNameEn":"Special Subject","citation":"刘吉英, 李泽华, 张文静, 魏东辉. C6<\/sub>H6<\/sub>与B12<\/sub>H12<\/sub>2-<\/sup>的分子轨道和核独立化学位移计算——推荐一个普适性的计算化学实验. 大学化学, 2025, 40(3): 186-192. doi: 10.12461/PKU.DXHX202406085.","citationCn":"刘吉英, 李泽华, 张文静, 魏东辉. C6<\/sub>H6<\/sub>与B12<\/sub>H12<\/sub>2-<\/sup>的分子轨道和核独立化学位移计算——推荐一个普适性的计算化学实验. 大学化学, 2025, 40(3): 186-192. doi: 10.12461/PKU.DXHX202406085.","citationEn":"刘吉英, 李泽华, 张文静, 魏东辉. Molecular Orbital and Nucleus-Independent Chemical Shift Calculations for C6<\/sub>H6<\/sub> and B12<\/sub>H12<\/sub>2-<\/sup>: A Computational Chemistry Experiment. University Chemistry, 2025, 40(3): 186-192. doi: 10.12461/PKU.DXHX202406085.","doi":"10.12461/PKU.DXHX202406085","figContent":"","figList":[],"firstFig":"","fpage":"186","highCitedState":"","htmlCount":28,"htmlFile":"","id":"2abd92ea-104e-4aab-8830-f827a34da167","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"C6<\/sub>H6<\/sub>, B12<\/sub>H12<\/sub>2-<\/sup>, 分子轨道, 核独立化学位移(NICS), σ<\/i>-芳香性, π<\/i>-芳香性","keywordCn":"C6<\/sub>H6<\/sub>, B12<\/sub>H12<\/sub>2-<\/sup>, 分子轨道, 核独立化学位移(NICS), σ<\/i>-芳香性, π<\/i>-芳香性","keywordCnList":["C6<\/sub>H6<\/sub>"," B12<\/sub>H12<\/sub>2-<\/sup>"," 分子轨道"," 核独立化学位移(NICS)"," σ<\/i>-芳香性"," π<\/i>-芳香性"],"keywordEn":"C6<\/sub>H6<\/sub>, B12<\/sub>H12<\/sub>2-<\/sup>, Molecular orbital, Nucleus-independent chemical shift (NICS), σ<\/i>-aromaticity, π<\/i>-aromaticity","keywordEnList":["C6<\/sub>H6<\/sub>"," B12<\/sub>H12<\/sub>2-<\/sup>"," Molecular orbital"," Nucleus-independent chemical shift (NICS)"," σ<\/i>-aromaticity"," π<\/i>-aromaticity"],"keywordList":["C6<\/sub>H6<\/sub>"," B12<\/sub>H12<\/sub>2-<\/sup>"," 分子轨道"," 核独立化学位移(NICS)"," σ<\/i>-芳香性"," π<\/i>-芳香性"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"192","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2025-02-21","recommendState":"","releaseState":"1","secCount":0,"title":"C6<\/sub>H6<\/sub>与B12<\/sub>H12<\/sub>2-<\/sup>的分子轨道和核独立化学位移计算——推荐一个普适性的计算化学实验","titleCn":"C6<\/sub>H6<\/sub>与B12<\/sub>H12<\/sub>2-<\/sup>的分子轨道和核独立化学位移计算——推荐一个普适性的计算化学实验","titleEn":"Molecular Orbital and Nucleus-Independent Chemical Shift Calculations for C6<\/sub>H6<\/sub> and B12<\/sub>H12<\/sub>2-<\/sup>: A Computational Chemistry Experiment","viewCount":297,"volume":"40","year":2025},{"abstractInfo":"苯环上取代基的电子效应是影响其定位效应的主要因素，是基础有机化学的重要教学内容。本文首先总结了文献中关于取代基定位效应的分析与理论预测方法，以此为基础，利用量子化学计算研究了具有复杂电子效应的取代苯环的电荷分布和能量分析，给出了从量子计算化学角度定量理解取代基电子效应的结论。研究过程有助于提高学生对计算化学的兴趣，培养学生多角度分析问题和解决问题的能力，加深对取代基定位效应的理解。","abstractInfoCn":"苯环上取代基的电子效应是影响其定位效应的主要因素，是基础有机化学的重要教学内容。本文首先总结了文献中关于取代基定位效应的分析与理论预测方法，以此为基础，利用量子化学计算研究了具有复杂电子效应的取代苯环的电荷分布和能量分析，给出了从量子计算化学角度定量理解取代基电子效应的结论。研究过程有助于提高学生对计算化学的兴趣，培养学生多角度分析问题和解决问题的能力，加深对取代基定位效应的理解。","abstractInfoEn":"The electronic effects of substituents on the benzene ring are the dominant factors influencing their directing effects, which are a key topic in fundamental organic chemistry. In this work, we first summarize the theoretical methods for analyzing predicting the substituent directing effects, as discussed in the literature. Quantum chemistry calculations are then employed to investigate the charge distribution and energetic profiles of several benzene derivatives, with complex electronic effects examined. The findings provide a quantitative understanding of the electronic effects of substituents from a quantum chemical perspective. This research aims to stimulate students' interest in computational chemistry and enhance their ability to approach problems from multiple angles, thereby deepening their understanding of the directing effects of substituents.","articleNo":"20250326","authorCnList":["郑雅琴"," 卓练"," 李萌"," 荣春英"],"authorEnList":["Yaqin Zheng"," Lian Zhuo"," Meng Li"," Chunying Rong"],"authorList":["郑雅琴"," 卓练"," 李萌"," 荣春英"],"authors":"郑雅琴, 卓练, 李萌, 荣春英","authorsCn":"郑雅琴, 卓练, 李萌, 荣春英","authorsEn":"Yaqin Zheng, Lian Zhuo, Meng Li, Chunying Rong","categoryName":"专题","categoryNameCn":"专题","categoryNameEn":"Special Subject","citation":"郑雅琴, 卓练, 李萌, 荣春英. 量子化学计算理解苯环上取代基的电子效应. 大学化学, 2025, 40(3): 193-198. doi: 10.12461/PKU.DXHX202406119.","citationCn":"郑雅琴, 卓练, 李萌, 荣春英. 量子化学计算理解苯环上取代基的电子效应. 大学化学, 2025, 40(3): 193-198. doi: 10.12461/PKU.DXHX202406119.","citationEn":"郑雅琴, 卓练, 李萌, 荣春英. Enhancing Understanding of the Electronic Effect of Substituents on Benzene Rings Using Quantum Chemistry Calculations. University Chemistry, 2025, 40(3): 193-198. doi: 10.12461/PKU.DXHX202406119.","doi":"10.12461/PKU.DXHX202406119","figContent":"","figList":[],"firstFig":"","fpage":"193","highCitedState":"","htmlCount":129,"htmlFile":"","id":"1642a047-a8bc-49f2-8eee-4f720f7339a0","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"电子效应, 定位效应, 亲电取代, 拉电子效应, 吸电子效应, 区域选择性","keywordCn":"电子效应, 定位效应, 亲电取代, 拉电子效应, 吸电子效应, 区域选择性","keywordCnList":["电子效应"," 定位效应"," 亲电取代"," 拉电子效应"," 吸电子效应"," 区域选择性"],"keywordEn":"Electronic effect, Directing effect, Electrophilic substitution, Electron-withdrawing effect, Electron-donating effect, Regioselectivity","keywordEnList":["Electronic effect"," Directing effect"," Electrophilic substitution"," Electron-withdrawing effect"," Electron-donating effect"," Regioselectivity"],"keywordList":["电子效应"," 定位效应"," 亲电取代"," 拉电子效应"," 吸电子效应"," 区域选择性"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"198","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2025-02-21","recommendState":"","releaseState":"1","secCount":0,"title":"量子化学计算理解苯环上取代基的电子效应","titleCn":"量子化学计算理解苯环上取代基的电子效应","titleEn":"Enhancing Understanding of the Electronic Effect of Substituents on Benzene Rings Using Quantum Chemistry Calculations","viewCount":482,"volume":"40","year":2025},{"abstractInfo":"弱相互作用在化学教学中十分重要，在研究化学分子内部和分子间作用时常常涉及到这一概念，比如氢键对熔沸点、酸碱性和异构现象的影响，共轭作用对稳定性的影响等。本文以一些大学化学教学内容中经常出现的具体例子为研究对象，通过量子化学计算以及波函数分析，做出直观的图像，帮助学生理解一些重要的概念和理论。本文能够为有机化学理论课以及实验课的教学提供素材和案例。","abstractInfoCn":"弱相互作用在化学教学中十分重要，在研究化学分子内部和分子间作用时常常涉及到这一概念，比如氢键对熔沸点、酸碱性和异构现象的影响，共轭作用对稳定性的影响等。本文以一些大学化学教学内容中经常出现的具体例子为研究对象，通过量子化学计算以及波函数分析，做出直观的图像，帮助学生理解一些重要的概念和理论。本文能够为有机化学理论课以及实验课的教学提供素材和案例。","abstractInfoEn":"Weak interactions play a crucial role in the chemistry education and are often encountered when studying both intramolecular and intermolecular interactions. These include the effects of hydrogen bonding on melting/boiling points, acidity/basicity, and isomerism, as well as the influence of conjugation on stability. This paper focuses on specific examples commonly found in university-level chemistry courses. By employing quantum chemistry calculations and wave function analysis, intuitive visual representations are generated to aid students in understanding key concepts and theories. This work aims to provide materials and case studies for teaching both theoretical and experimental aspects of organic chemistry.","articleNo":"20250327","authorCnList":["徐慧影"," 梁铭慧"," 周志"," 高辉"," 易伟"],"authorEnList":["Huiying Xu"," Minghui Liang"," Zhi Zhou"," Hui Gao"," Wei Yi"],"authorList":["徐慧影"," 梁铭慧"," 周志"," 高辉"," 易伟"],"authors":"徐慧影, 梁铭慧, 周志, 高辉, 易伟","authorsCn":"徐慧影, 梁铭慧, 周志, 高辉, 易伟","authorsEn":"Huiying Xu, Minghui Liang, Zhi Zhou, Hui Gao, Wei Yi","categoryName":"专题","categoryNameCn":"专题","categoryNameEn":"Special Subject","citation":"徐慧影, 梁铭慧, 周志, 高辉, 易伟. 量子化学计算和可视化分析在弱相互作用的教学中的应用. 大学化学, 2025, 40(3): 199-205. doi: 10.12461/PKU.DXHX202407011.","citationCn":"徐慧影, 梁铭慧, 周志, 高辉, 易伟. 量子化学计算和可视化分析在弱相互作用的教学中的应用. 大学化学, 2025, 40(3): 199-205. doi: 10.12461/PKU.DXHX202407011.","citationEn":"徐慧影, 梁铭慧, 周志, 高辉, 易伟. Application of Quantum Chemistry Computation and Visual Analysis in Teaching of Weak Interactions. University Chemistry, 2025, 40(3): 199-205. doi: 10.12461/PKU.DXHX202407011.","doi":"10.12461/PKU.DXHX202407011","figContent":"","figList":[],"firstFig":"","fpage":"199","highCitedState":"","htmlCount":55,"htmlFile":"","id":"225278d0-14c3-4399-99ef-f527b0c3e5b8","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"弱相互作用, 量子化学计算, 可视化分析, 氢键, 化学教学","keywordCn":"弱相互作用, 量子化学计算, 可视化分析, 氢键, 化学教学","keywordCnList":["弱相互作用"," 量子化学计算"," 可视化分析"," 氢键"," 化学教学"],"keywordEn":"Weak interaction, Quantum chemistry calculation, Visual analysis, Hydrogen bond, Chemistry teaching","keywordEnList":["Weak interaction"," Quantum chemistry calculation"," Visual analysis"," Hydrogen bond"," Chemistry teaching"],"keywordList":["弱相互作用"," 量子化学计算"," 可视化分析"," 氢键"," 化学教学"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"205","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2025-02-21","recommendState":"","releaseState":"1","secCount":0,"title":"量子化学计算和可视化分析在弱相互作用的教学中的应用","titleCn":"量子化学计算和可视化分析在弱相互作用的教学中的应用","titleEn":"Application of Quantum Chemistry Computation and Visual Analysis in Teaching of Weak Interactions","viewCount":375,"volume":"40","year":2025},{"abstractInfo":"将计算化学实验与有机化学课程相结合，既可提升学生软件应用能力和科研创新思维与能力，培养学生通过计算化学手段高效解决化学研究问题的能力，又可加深对反应机理的理解。本文以不对称烯烃CH2<\/sub>=CHR(R=CH3<\/sub>，Cl，CN)与HCl亲电加成反应为例，通过构建反应路径，获得反应热力学和动力学数据，分析反应路径上驻点自然布居分析(NPA)电荷的变化，探讨取代基对反应机理影响的本质。本计算化学实验旨在加深学生对不对称烯烃亲电加成反应机理的认识和理解，并掌握计算化学研究化学反应机理的基本方法。","abstractInfoCn":"将计算化学实验与有机化学课程相结合，既可提升学生软件应用能力和科研创新思维与能力，培养学生通过计算化学手段高效解决化学研究问题的能力，又可加深对反应机理的理解。本文以不对称烯烃CH2<\/sub> = CHR (R = CH3<\/sub>，Cl，CN)与HCl亲电加成反应为例，通过构建反应路径，获得反应热力学和动力学数据，分析反应路径上驻点自然布居分析(NPA)电荷的变化，探讨取代基对反应机理影响的本质。本计算化学实验旨在加深学生对不对称烯烃亲电加成反应机理的认识和理解，并掌握计算化学研究化学反应机理的基本方法。","abstractInfoEn":"The combination of computational chemistry experiments with organic chemistry courses can not only enhance students' software application capabilities and scientific research innovation thinking and abilities, but also cultivate their ability to efficiently solve chemical research problems through computational chemistry and deepen their understanding of reaction mechanisms. In this paper, the electrophilic addition of HCl to asymmetric alkenes CH2<\/sub> = CHR (R = CH3<\/sub>, Cl, CN) is taken as an example, the Markovnikov and anti-Markovnikov addition reaction paths are constructed to obtain the thermodynamic and kinetic data. The changes in NPA charge at the stationary points along the reaction path are analyzed to explore the essence of the influence of substituents on reaction mechanism. This computational chemistry experiment is designed to deepen students’ understanding and cognition of the electrophilic addition mechanism of asymmetric alkenes, and to grasp the fundamental methods of using computational chemistry to study chemical reaction mechanisms.","articleNo":"20250328","authorCnList":["王渭娜"," 冯丽霞"," 刘峰毅"," 王文亮"],"authorEnList":["Weina Wang"," Lixia Feng"," Fengyi Liu"," Wenliang Wang"],"authorList":["王渭娜"," 冯丽霞"," 刘峰毅"," 王文亮"],"authors":"王渭娜, 冯丽霞, 刘峰毅, 王文亮","authorsCn":"王渭娜, 冯丽霞, 刘峰毅, 王文亮","authorsEn":"Weina Wang, Lixia Feng, Fengyi Liu, Wenliang Wang","categoryName":"专题","categoryNameCn":"专题","categoryNameEn":"Special Subject","citation":"王渭娜, 冯丽霞, 刘峰毅, 王文亮. 计算化学实验助力有机反应机理学习——以HCl与不对称烯烃的亲电加成反应为例. 大学化学, 2025, 40(3): 206-214. doi: 10.12461/PKU.DXHX202407022.","citationCn":"王渭娜, 冯丽霞, 刘峰毅, 王文亮. 计算化学实验助力有机反应机理学习——以HCl与不对称烯烃的亲电加成反应为例. 大学化学, 2025, 40(3): 206-214. doi: 10.12461/PKU.DXHX202407022.","citationEn":"王渭娜, 冯丽霞, 刘峰毅, 王文亮. Computational Chemistry Experiments in Facilitating the Study of Organic Reaction Mechanism: A Case Study of Electrophilic Addition of HCl to Asymmetric Alkenes. University Chemistry, 2025, 40(3): 206-214. doi: 10.12461/PKU.DXHX202407022.","doi":"10.12461/PKU.DXHX202407022","figContent":"","figList":[],"firstFig":"","fpage":"206","highCitedState":"","htmlCount":53,"htmlFile":"","id":"954855fb-0ae1-4123-8088-6c7f9652e807","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"计算化学实验, 不对称烯烃, 亲电加成反应, 密度泛函理论","keywordCn":"计算化学实验, 不对称烯烃, 亲电加成反应, 密度泛函理论","keywordCnList":["计算化学实验"," 不对称烯烃"," 亲电加成反应"," 密度泛函理论"],"keywordEn":"Computational chemistry experiment, Asymmetric alkenes, Electrophilic addition, Density functional theory","keywordEnList":["Computational chemistry experiment"," Asymmetric alkenes"," Electrophilic addition"," Density functional theory"],"keywordList":["计算化学实验"," 不对称烯烃"," 亲电加成反应"," 密度泛函理论"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"214","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2025-02-24","recommendState":"","releaseState":"1","secCount":0,"title":"计算化学实验助力有机反应机理学习——以HCl与不对称烯烃的亲电加成反应为例","titleCn":"计算化学实验助力有机反应机理学习——以HCl与不对称烯烃的亲电加成反应为例","titleEn":"Computational Chemistry Experiments in Facilitating the Study of Organic Reaction Mechanism: A Case Study of Electrophilic Addition of HCl to Asymmetric Alkenes","viewCount":349,"volume":"40","year":2025},{"abstractInfo":"本文通过设计计算化学实验，采用量子化学从头算方法，结合热力学循环，计算出标准氢电极的绝对电极电势。具体方案为，通过自洽反应场方法，计算出质子在水中的溶剂化自由能。在此基础上，计算出标准氢电极半反应的吉布斯自由能，并通过能斯特方程计算出其绝对电极电势。通过本实验，可望加深学生对电极电势、氧化还原反应、能斯特方程、热力学循环、吉布斯自由能及量子化学从头算的理解。","abstractInfoCn":"本文通过设计计算化学实验，采用量子化学从头算方法，结合热力学循环，计算出标准氢电极的绝对电极电势。具体方案为，通过自洽反应场方法，计算出质子在水中的溶剂化自由能。在此基础上，计算出标准氢电极半反应的吉布斯自由能，并通过能斯特方程计算出其绝对电极电势。通过本实验，可望加深学生对电极电势、氧化还原反应、能斯特方程、热力学循环、吉布斯自由能及量子化学从头算的理解。","abstractInfoEn":"This paper presents a computational chemistry experiment designed to calculate the absolute electrode potential of the standard hydrogen electrode (SHE) using quantum chemistry ab initio<\/i> methods combined with thermodynamic cycles. The specific approach involves calculating the solvation free energy of protons in water using the self-consistent reaction field (SCRF) method. Based on this, the Gibbs free energy of the SHE half-reaction is determined, and its absolute electrode potential is calculated using the Nernst equation. This experiment aims to deepen students' understanding of electrode potentials, redox reactions, the Nernst equation, thermodynamic cycles, Gibbs free energy, and quantum chemistry ab initio<\/i> methods.","articleNo":"20250329","authorCnList":["刘宇昂"," 武跃超"," 黄钧宇"," 王涛"," 刘晓红"," 言天英"],"authorEnList":["Yu'ang Liu"," Yuechao Wu"," Junyu Huang"," Tao Wang"," Xiaohong Liu"," Tianying Yan"],"authorList":["刘宇昂"," 武跃超"," 黄钧宇"," 王涛"," 刘晓红"," 言天英"],"authors":"刘宇昂, 武跃超, 黄钧宇, 王涛, 刘晓红, 言天英","authorsCn":"刘宇昂, 武跃超, 黄钧宇, 王涛, 刘晓红, 言天英","authorsEn":"Yu'ang Liu, Yuechao Wu, Junyu Huang, Tao Wang, Xiaohong Liu, Tianying Yan","categoryName":"专题","categoryNameCn":"专题","categoryNameEn":"Special Subject","citation":"刘宇昂, 武跃超, 黄钧宇, 王涛, 刘晓红, 言天英. 使用从头算方法计算标准氢电极的绝对电极电势. 大学化学, 2025, 40(3): 215-222. doi: 10.12461/PKU.DXHX202407112.","citationCn":"刘宇昂, 武跃超, 黄钧宇, 王涛, 刘晓红, 言天英. 使用从头算方法计算标准氢电极的绝对电极电势. 大学化学, 2025, 40(3): 215-222. doi: 10.12461/PKU.DXHX202407112.","citationEn":"刘宇昂, 武跃超, 黄钧宇, 王涛, 刘晓红, 言天英. Computation of Absolute Electrode Potential of Standard Hydrogen Electrode Using Ab Initio<\/i> Method. University Chemistry, 2025, 40(3): 215-222. doi: 10.12461/PKU.DXHX202407112.","doi":"10.12461/PKU.DXHX202407112","figContent":"","figList":[],"firstFig":"","fpage":"215","highCitedState":"","htmlCount":102,"htmlFile":"","id":"07bfe6cc-89ed-4261-8589-0f0d61d3ce87","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"标准氢电极, 电极电势, 溶剂化自由能, 热力学循环, 团簇－连续介质模型","keywordCn":"标准氢电极, 电极电势, 溶剂化自由能, 热力学循环, 团簇－连续介质模型","keywordCnList":["标准氢电极"," 电极电势"," 溶剂化自由能"," 热力学循环"," 团簇－连续介质模型"],"keywordEn":"Standard hydrogen electrode, Electrode potential, Solvation free energy, Thermodynamic cycle, Cluster-continuum model","keywordEnList":["Standard hydrogen electrode"," Electrode potential"," Solvation free energy"," Thermodynamic cycle"," Cluster-continuum model"],"keywordList":["标准氢电极"," 电极电势"," 溶剂化自由能"," 热力学循环"," 团簇－连续介质模型"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"222","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2025-02-21","recommendState":"","releaseState":"1","secCount":0,"title":"使用从头算方法计算标准氢电极的绝对电极电势","titleCn":"使用从头算方法计算标准氢电极的绝对电极电势","titleEn":"Computation of Absolute Electrode Potential of Standard Hydrogen Electrode Using Ab Initio<\/i> Method","viewCount":421,"volume":"40","year":2025}],"教学研究与改革":[{"abstractInfo":"以物理化学实验中“Pb-Sn二元金属相图”为例，阐述“认知-学习-实践-反思”过程的课程思政设计，将思政元素有机融入课前预习/感知、课中实践/探究和课后反思/拓展三个环节。通过录制教学视频、搭建在线学习平台、完善评价反馈机制、拓展交流创新空间，开展线上线下混合式教学实践，完成“知识传授-能力培养-价值塑造”的教学目标，学生坚定文化自信、厚植家国情怀、提升科学素养、增强合作和创新意识，实现全方面育人。","abstractInfoCn":"以物理化学实验中“Pb-Sn二元金属相图”为例，阐述“认知-学习-实践-反思”过程的课程思政设计，将思政元素有机融入课前预习/感知、课中实践/探究和课后反思/拓展三个环节。通过录制教学视频、搭建在线学习平台、完善评价反馈机制、拓展交流创新空间，开展线上线下混合式教学实践，完成“知识传授-能力培养-价值塑造”的教学目标，学生坚定文化自信、厚植家国情怀、提升科学素养、增强合作和创新意识，实现全方面育人。","abstractInfoEn":"This paper takes “Pb-Sn binary metal phase diagram” as a case study in Physical Chemistry Experiment to illustrate the integration of ideological and political education within the “Cognition-Learning-Practice-Reflection” framework. The course design seamlessly incorporates ideological and political elements into pre-class preview and perception, in-class practice and exploration, and post-class reflection and expansion. Blended teaching practices are implemented through the recording of instructional videos, the development of an online learning platform, the enhancement of evaluation and feedback systems, and the creation of spaces for innovative exchange. These efforts aim to achieve the holistic educational goals of “knowledge acquisition, skill development, and value shaping”. As a result, students are encouraged to build up cultural confidence, foster patriotic sentiment, enhance scientific literacy, and strengthen innovation consciousness, ultimately promoting comprehensive development.","articleNo":"20250330","authorCnList":["陈阳"," 王秀英"," 贾能勤"],"authorEnList":["Yang Chen"," Xiuying Wang"," Nengqin Jia"],"authorList":["陈阳"," 王秀英"," 贾能勤"],"authors":"陈阳, 王秀英, 贾能勤","authorsCn":"陈阳, 王秀英, 贾能勤","authorsEn":"Yang Chen, Xiuying Wang, Nengqin Jia","categoryName":"教学研究与改革","categoryNameCn":"教学研究与改革","categoryNameEn":"Study and Reform of Chemical Education","citation":"陈阳, 王秀英, 贾能勤. 物理化学实验的课程思政设计与混合式教学实践——以“Pb-Sn二元金属相图”为例. 大学化学, 2025, 40(3): 223-229. doi: 10.12461/PKU.DXHX202405184.","citationCn":"陈阳, 王秀英, 贾能勤. 物理化学实验的课程思政设计与混合式教学实践——以“Pb-Sn二元金属相图”为例. 大学化学, 2025, 40(3): 223-229. doi: 10.12461/PKU.DXHX202405184.","citationEn":"陈阳, 王秀英, 贾能勤. Ideological and Political Design, Blended Teaching Practice of Physical Chemistry Experiment: Pb-Sn Binary Metal Phase Diagram. University Chemistry, 2025, 40(3): 223-229. doi: 10.12461/PKU.DXHX202405184.","doi":"10.12461/PKU.DXHX202405184","figContent":"","figList":[],"firstFig":"","fpage":"223","highCitedState":"","htmlCount":35,"htmlFile":"","id":"3fadf54a-ce57-41e5-b860-0779a4a8c238","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"金属相图, 课程思政, 混合式教学, 科学精神, 思辨能力, 创新意识","keywordCn":"金属相图, 课程思政, 混合式教学, 科学精神, 思辨能力, 创新意识","keywordCnList":["金属相图"," 课程思政"," 混合式教学"," 科学精神"," 思辨能力"," 创新意识"],"keywordEn":"Metal phase diagram, Course ideological and political education, Blended teaching, Scientific spirit, Critical thinking, Innovation awareness","keywordEnList":["Metal phase diagram"," Course ideological and political education"," Blended teaching"," Scientific spirit"," Critical thinking"," Innovation awareness"],"keywordList":["金属相图"," 课程思政"," 混合式教学"," 科学精神"," 思辨能力"," 创新意识"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"229","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-09-11","recommendState":"","releaseState":"1","secCount":0,"title":"物理化学实验的课程思政设计与混合式教学实践——以“Pb-Sn二元金属相图”为例","titleCn":"物理化学实验的课程思政设计与混合式教学实践——以“Pb-Sn二元金属相图”为例","titleEn":"Ideological and Political Design, Blended Teaching Practice of Physical Chemistry Experiment: Pb-Sn Binary Metal Phase Diagram","viewCount":287,"volume":"40","year":2025},{"abstractInfo":"阐述了一种符合新工科化工专业课程特色的“价值、知识、能力”三位一体的教学模式。该模式强调“立德树人”在课堂教学中的价值引领作用，通过教学全过程的创新设计和多元化的评价体系改革，促进学生在知识掌握、能力培养和价值观塑造上的全面发展。本文进一步探讨了德育思政教育与化工原理课程的多向融合，以通过教学实践激发学生的创新意识、强化学生的理想信念，达成“立德树人”德育渗透的教学成效，使其与思政课程同频共振形成育人合力。","abstractInfoCn":"阐述了一种符合新工科化工专业课程特色的“价值、知识、能力”三位一体的教学模式。该模式强调“立德树人”在课堂教学中的价值引领作用，通过教学全过程的创新设计和多元化的评价体系改革，促进学生在知识掌握、能力培养和价值观塑造上的全面发展。本文进一步探讨了德育思政教育与化工原理课程的多向融合，以通过教学实践激发学生的创新意识、强化学生的理想信念，达成“立德树人”德育渗透的教学成效，使其与思政课程同频共振形成育人合力。","abstractInfoEn":"This paper presents a “value, knowledge, ability” three-in-one teaching model that is consistent with the course features of chemical engineering in the new engineering education. This model emphasizes the value-guided role of moral education in classroom instruction, fostering students’ comprehensive development in terms of knowledge acquisition, skill development, and the cultivation of values, through innovative design throughout the entire teaching process and the implementation of a diversified evaluation system. This paper further explores the multidimensional integration of moral education and the course of Principles of Chemical Engineering, with the aim of inspiring students’ innovative consciousness and strengthen their ideals and beliefs through teaching practices. The ultimate objective is to achieve the educational effectiveness of moral education permeating throughout, fostering a resonant harmony with ideological courses and creating a powerful force for nurturing individuals.","articleNo":"20250331","authorCnList":["雷洋"," 蔡洁琼"," 孙大明"," 陶彩虹"],"authorEnList":["Yang Lei"," Jieqiong Cai"," Daming Sun"," Caihong Tao"],"authorList":["雷洋"," 蔡洁琼"," 孙大明"," 陶彩虹"],"authors":"雷洋, 蔡洁琼, 孙大明, 陶彩虹","authorsCn":"雷洋, 蔡洁琼, 孙大明, 陶彩虹","authorsEn":"Yang Lei, Jieqiong Cai, Daming Sun, Caihong Tao","categoryName":"教学研究与改革","categoryNameCn":"教学研究与改革","categoryNameEn":"Study and Reform of Chemical Education","citation":"雷洋, 蔡洁琼, 孙大明, 陶彩虹. 立德树人与工科人才培养融合的“化工原理”教学探索与实践. 大学化学, 2025, 40(3): 230-236. doi: 10.12461/PKU.DXHX202406071.","citationCn":"雷洋, 蔡洁琼, 孙大明, 陶彩虹. 立德树人与工科人才培养融合的“化工原理”教学探索与实践. 大学化学, 2025, 40(3): 230-236. doi: 10.12461/PKU.DXHX202406071.","citationEn":"雷洋, 蔡洁琼, 孙大明, 陶彩虹. Exploration and Practice of Integrating Moral Education with Engineering Talent Development in the Instruction of “Principles of Chemical Engineering”. University Chemistry, 2025, 40(3): 230-236. doi: 10.12461/PKU.DXHX202406071.","doi":"10.12461/PKU.DXHX202406071","figContent":"","figList":[],"firstFig":"","fpage":"230","highCitedState":"","htmlCount":32,"htmlFile":"","id":"c59974c3-5308-42e1-b5c5-2223c31590b0","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"德育思政融合, 立德树人, 化工原理教学, 工程实践, 人才培养","keywordCn":"德育思政融合, 立德树人, 化工原理教学, 工程实践, 人才培养","keywordCnList":["德育思政融合"," 立德树人"," 化工原理教学"," 工程实践"," 人才培养"],"keywordEn":"Moral education and ideological integration, Cultivating morality and talents, Chemical engineering principles teaching, Engineering practice, Talent cultivation","keywordEnList":["Moral education and ideological integration"," Cultivating morality and talents"," Chemical engineering principles teaching"," Engineering practice"," Talent cultivation"],"keywordList":["德育思政融合"," 立德树人"," 化工原理教学"," 工程实践"," 人才培养"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"236","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-09-19","recommendState":"","releaseState":"1","secCount":0,"title":"立德树人与工科人才培养融合的“化工原理”教学探索与实践","titleCn":"立德树人与工科人才培养融合的“化工原理”教学探索与实践","titleEn":"Exploration and Practice of Integrating Moral Education with Engineering Talent Development in the Instruction of “Principles of Chemical Engineering”","viewCount":315,"volume":"40","year":2025},{"abstractInfo":"物理化学课程以契合新工科教育理念为改革方向，凝练了“一新、两链、三染、四转”课程改革和实施理念，构建了“解构-探究-建构”式教学模式。教学改革以课程资源建设为保障，以教学模式改革为突破口，以未来新工科工程人才核心素养培养为主要目标，构建高效课堂，培养学生的自学能力、科学思维能力和创新能力。","abstractInfoCn":"物理化学课程以契合新工科教育理念为改革方向，凝练了“一新、两链、三染、四转”课程改革和实施理念，构建了“解构-探究-建构”式教学模式。教学改革以课程资源建设为保障，以教学模式改革为突破口，以未来新工科工程人才核心素养培养为主要目标，构建高效课堂，培养学生的自学能力、科学思维能力和创新能力。","abstractInfoEn":"In alignment with the principles of emerging engineering education, this study introduces a reformative approach and a new teaching model for the Physical Chemistry course, encapsulated in the “Deconstructing-Exploring-Constructing” methodology. The reform aims to foster core competencies in future engineering professionals by establishing high-efficiency classrooms. Key strategies include the development of course resources as a foundation, the implementation of innovative teaching models as a pivot, and the enhancement of students’ self-directed learning, scientific thinking, and innovative capabilities.","articleNo":"20250332","authorCnList":["傅杨武"," 胡传波"," 陈书鸿"],"authorEnList":["Yangwu Fu"," Chuanbo Hu"," Shuhong Chen"],"authorList":["傅杨武"," 胡传波"," 陈书鸿"],"authors":"傅杨武, 胡传波, 陈书鸿","authorsCn":"傅杨武, 胡传波, 陈书鸿","authorsEn":"Yangwu Fu, Chuanbo Hu, Shuhong Chen","categoryName":"教学研究与改革","categoryNameCn":"教学研究与改革","categoryNameEn":"Study and Reform of Chemical Education","citation":"傅杨武, 胡传波, 陈书鸿. “新工科”背景下的地方院校物理化学课程教学改革与实践. 大学化学, 2025, 40(3): 237-244. doi: 10.12461/PKU.DXHX202406040.","citationCn":"傅杨武, 胡传波, 陈书鸿. “新工科”背景下的地方院校物理化学课程教学改革与实践. 大学化学, 2025, 40(3): 237-244. doi: 10.12461/PKU.DXHX202406040.","citationEn":"傅杨武, 胡传波, 陈书鸿. Teaching Reform and Practice of Physical Chemistry in Local Universities under the Background of Emerging Engineering Education. University Chemistry, 2025, 40(3): 237-244. doi: 10.12461/PKU.DXHX202406040.","doi":"10.12461/PKU.DXHX202406040","figContent":"","figList":[],"firstFig":"","fpage":"237","highCitedState":"","htmlCount":36,"htmlFile":"","id":"a1ef7bd4-5bef-4fdc-b5f8-0c8e7d87df28","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"新工科, “解构-探究-建构”式教学模式, 核心素养, 科学思维","keywordCn":"新工科, “解构-探究-建构”式教学模式, 核心素养, 科学思维","keywordCnList":["新工科"," “解构-探究-建构”式教学模式"," 核心素养"," 科学思维"],"keywordEn":"Emerging engineering education, “Deconstructing-exploring-constructing” methodology, Core competencies, Scientific thinking","keywordEnList":["Emerging engineering education"," “Deconstructing-exploring-constructing” methodology"," Core competencies"," Scientific thinking"],"keywordList":["新工科"," “解构-探究-建构”式教学模式"," 核心素养"," 科学思维"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"244","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-10-16","recommendState":"","releaseState":"1","secCount":0,"title":"“新工科”背景下的地方院校物理化学课程教学改革与实践","titleCn":"“新工科”背景下的地方院校物理化学课程教学改革与实践","titleEn":"Teaching Reform and Practice of Physical Chemistry in Local Universities under the Background of Emerging Engineering Education","viewCount":310,"volume":"40","year":2025},{"abstractInfo":"将仪器分析实验中的核磁共振波谱实验与有机化学实验课程进行整体设计，提高课程建设规划性和系统性。将核磁共振波谱仪应用于本科生基础实验教学，学生参与整个实验过程，使学生能够更深刻地理解核磁测试和谱图解析相关原理及基本操作方法，充分体现了“以学生为中心”的教学思想，培养了学生的基本科研能力。","abstractInfoCn":"将仪器分析实验中的核磁共振波谱实验与有机化学实验课程进行整体设计，提高课程建设规划性和系统性。将核磁共振波谱仪应用于本科生基础实验教学，学生参与整个实验过程，使学生能够更深刻地理解核磁测试和谱图解析相关原理及基本操作方法，充分体现了“以学生为中心”的教学思想，培养了学生的基本科研能力。","abstractInfoEn":"The integration of nuclear magnetic resonance (NMR) spectroscopy experiments from the Experiments in Instrumental Analysis with the Experiments in Organic Chemistry enhances the planning and systematic nature of curriculum development. By applying the NMR spectrometer in undergraduate foundational laboratory teaching and involving students in the entire experimental process, students gain a deeper understanding of NMR testing principles, spectrum interpretation, and basic operational techniques. This approach fully embodies the \"student-centered\" teaching philosophy and cultivates students’ fundamental research abilities.","articleNo":"20250333","authorCnList":["晋海洋"," 惠永海"," 张永飞"," 高利军"," 王赟"],"authorEnList":["Haiyang Jin"," Yonghai Hui"," Yongfei Zhang"," Lijun Gao"," Yun Wang"],"authorList":["晋海洋"," 惠永海"," 张永飞"," 高利军"," 王赟"],"authors":"晋海洋, 惠永海, 张永飞, 高利军, 王赟","authorsCn":"晋海洋, 惠永海, 张永飞, 高利军, 王赟","authorsEn":"Haiyang Jin, Yonghai Hui, Yongfei Zhang, Lijun Gao, Yun Wang","categoryName":"教学研究与改革","categoryNameCn":"教学研究与改革","categoryNameEn":"Study and Reform of Chemical Education","citation":"晋海洋, 惠永海, 张永飞, 高利军, 王赟. 核磁共振波谱仪在本科基础实验教学中的应用和探索. 大学化学, 2025, 40(3): 245-250. doi: 10.12461/PKU.DXHX202406022.","citationCn":"晋海洋, 惠永海, 张永飞, 高利军, 王赟. 核磁共振波谱仪在本科基础实验教学中的应用和探索. 大学化学, 2025, 40(3): 245-250. doi: 10.12461/PKU.DXHX202406022.","citationEn":"晋海洋, 惠永海, 张永飞, 高利军, 王赟. Application and Exploration of Nuclear Magnetic Resonance Spectrometer in Undergraduate Basic Laboratory Teaching. University Chemistry, 2025, 40(3): 245-250. doi: 10.12461/PKU.DXHX202406022.","doi":"10.12461/PKU.DXHX202406022","figContent":"","figList":[],"firstFig":"","fpage":"245","highCitedState":"","htmlCount":29,"htmlFile":"","id":"753223f5-959f-4b54-8f37-8229415719e1","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"核磁共振波谱仪, 仪器分析实验, 有机化学实验","keywordCn":"核磁共振波谱仪, 仪器分析实验, 有机化学实验","keywordCnList":["核磁共振波谱仪"," 仪器分析实验"," 有机化学实验"],"keywordEn":"Nuclear magnetic resonance spectrometer, Instrumental analysis laboratory, Organic chemistry laboratory","keywordEnList":["Nuclear magnetic resonance spectrometer"," Instrumental analysis laboratory"," Organic chemistry laboratory"],"keywordList":["核磁共振波谱仪"," 仪器分析实验"," 有机化学实验"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"250","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-10-30","recommendState":"","releaseState":"1","secCount":0,"title":"核磁共振波谱仪在本科基础实验教学中的应用和探索","titleCn":"核磁共振波谱仪在本科基础实验教学中的应用和探索","titleEn":"Application and Exploration of Nuclear Magnetic Resonance Spectrometer in Undergraduate Basic Laboratory Teaching","viewCount":288,"volume":"40","year":2025},{"abstractInfo":"科学教育专业是为培养中小学科学课程师资而设立的一门新型本科专业。化学教学是实现科学教育专业培养目标的重要抓手。针对科学教育专业缺乏合适化学教材这一现实问题，本文从最新义务教育课程标准、现有小学科学教材的具体内容、日常生活需要和专业能力发展需求等四个维度提出科学教育专业化学课程内容的取舍必须依据基础性、熟练性、日常性和交叉性四大原则。问题的提出和原则的归纳，对科学教育专业化学课程内容的取舍加工、课堂教学的开展以及适合科学教育专业使用的化学教材的编写提供重要经验参考。","abstractInfoCn":"科学教育专业是为培养中小学科学课程师资而设立的一门新型本科专业。化学教学是实现科学教育专业培养目标的重要抓手。针对科学教育专业缺乏合适化学教材这一现实问题，本文从最新义务教育课程标准、现有小学科学教材的具体内容、日常生活需要和专业能力发展需求等四个维度提出科学教育专业化学课程内容的取舍必须依据基础性、熟练性、日常性和交叉性四大原则。问题的提出和原则的归纳，对科学教育专业化学课程内容的取舍加工、课堂教学的开展以及适合科学教育专业使用的化学教材的编写提供重要经验参考。","abstractInfoEn":"Science education major is a newly established undergraduate major designed to cultivate teachers for primary and secondary school science courses. Chemistry education plays a key role in achieving the training objectives of this major. Given the current lack of suitable chemistry textbooks for science education major, this paper proposes four guiding principles for the selection of chemistry content: fundamentality, proficiency, applicability to daily life, and interdisciplinarity. These principles are derived from four dimensions: the latest compulsory education curriculum standards, the content of existing elementary science textbooks, the practical needs of daily life, and the requirements for professional skill development. The discussion of these principles provides valuable insights for refining chemistry course content, improving classroom instruction, and compiling chemistry textbooks suitable for science education major.","articleNo":"20250334","authorCnList":["陈万平"],"authorEnList":["Wanping Chen"],"authorList":["陈万平"],"authors":"陈万平","authorsCn":"陈万平","authorsEn":"Wanping Chen","categoryName":"教学研究与改革","categoryNameCn":"教学研究与改革","categoryNameEn":"Study and Reform of Chemical Education","citation":"陈万平. 科学教育专业大学化学教学内容的取舍初探. 大学化学, 2025, 40(3): 251-258. doi: 10.12461/PKU.DXHX202405065.","citationCn":"陈万平. 科学教育专业大学化学教学内容的取舍初探. 大学化学, 2025, 40(3): 251-258. doi: 10.12461/PKU.DXHX202405065.","citationEn":"陈万平. Preliminary Exploration of the Chemistry Curriculum Content Selection for Science Education Major. University Chemistry, 2025, 40(3): 251-258. doi: 10.12461/PKU.DXHX202405065.","doi":"10.12461/PKU.DXHX202405065","figContent":"","figList":[],"firstFig":"","fpage":"251","highCitedState":"","htmlCount":36,"htmlFile":"","id":"beaf8708-82c6-4866-a87c-ea76732a276a","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"科学教育专业, 化学, 课程内容","keywordCn":"科学教育专业, 化学, 课程内容","keywordCnList":["科学教育专业"," 化学"," 课程内容"],"keywordEn":"Science education major, Chemistry, Course content","keywordEnList":["Science education major"," Chemistry"," Course content"],"keywordList":["科学教育专业"," 化学"," 课程内容"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"258","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-12-13","recommendState":"","releaseState":"1","secCount":0,"title":"科学教育专业大学化学教学内容的取舍初探","titleCn":"科学教育专业大学化学教学内容的取舍初探","titleEn":"Preliminary Exploration of the Chemistry Curriculum Content Selection for Science Education Major","viewCount":326,"volume":"40","year":2025},{"abstractInfo":"预科教育是来华留学生中学教育和来华进入高等学校专业学习的桥梁。而化学是科学教育的中心学科，是学生进一步获得科学、技术、工程学位以及更高级别学位的“守门人”，如何在存在语言障碍、中学化学教育基础差异较大的环境下，有效激发学生学习汉语化学的兴趣，并具备能进入我国高等学校学习化学相关专业的基本能力，是预科化学教学的重要任务。笔者通过近年来的教学实践，搭建了“教学评”一体化的教学体系，并将中华文化有机融入到教学体系中，同时也总结了不同场景下多元化教学模式的实践经验，详细阐述了该课程“教什么”及“怎么教”的问题。","abstractInfoCn":"预科教育是来华留学生中学教育和来华进入高等学校专业学习的桥梁。而化学是科学教育的中心学科，是学生进一步获得科学、技术、工程学位以及更高级别学位的“守门人”，如何在存在语言障碍、中学化学教育基础差异较大的环境下，有效激发学生学习汉语化学的兴趣，并具备能进入我国高等学校学习化学相关专业的基本能力，是预科化学教学的重要任务。笔者通过近年来的教学实践，搭建了“教学评”一体化的教学体系，并将中华文化有机融入到教学体系中，同时也总结了不同场景下多元化教学模式的实践经验，详细阐述了该课程“教什么”及“怎么教”的问题。","abstractInfoEn":"Preparatory education is a critical bridge for overseas students transitioning from secondary education to higher education in China. Chemistry, as a core scientific discipline, serves as a gateway to degrees in science, technology, and engineering. The challenge in preparatory chemistry teaching lies in overcoming language barriers and addressing the diverse educational backgrounds of students. The goal is to stimulate interest in learning chemistry in Chinese and equip students with the foundational skills required for pursuing chemistry-related majors in Chinese universities. Drawing on recent teaching practices, we have developed an integrated “Teaching-Evaluation” system, incorporating elements of Chinese culture into the curriculum. Additionally, this paper summarizes the practical experience of implementing diversified teaching methods in various learning scenarios, with a detailed discussion on “what to teach” and “how to teach”.","articleNo":"20250335","authorCnList":["杨乐"," 杨传孝"," 赵毅飞"," 于亚明"," 陈晶玲"," 谢伟"],"authorEnList":["Le Yang"," Chuanxiao Yang"," Yifei Zhao"," Yaming Yu"," Jingling Chen"," Wei Xie"],"authorList":["杨乐"," 杨传孝"," 赵毅飞"," 于亚明"," 陈晶玲"," 谢伟"],"authors":"杨乐, 杨传孝, 赵毅飞, 于亚明, 陈晶玲, 谢伟","authorsCn":"杨乐, 杨传孝, 赵毅飞, 于亚明, 陈晶玲, 谢伟","authorsEn":"Le Yang, Chuanxiao Yang, Yifei Zhao, Yaming Yu, Jingling Chen, Wei Xie","categoryName":"教学研究与改革","categoryNameCn":"教学研究与改革","categoryNameEn":"Study and Reform of Chemical Education","citation":"杨乐, 杨传孝, 赵毅飞, 于亚明, 陈晶玲, 谢伟. 来华留学生预科化学教学的探索与实践. 大学化学, 2025, 40(3): 259-268. doi: 10.12461/PKU.DXHX202405201.","citationCn":"杨乐, 杨传孝, 赵毅飞, 于亚明, 陈晶玲, 谢伟. 来华留学生预科化学教学的探索与实践. 大学化学, 2025, 40(3): 259-268. doi: 10.12461/PKU.DXHX202405201.","citationEn":"杨乐, 杨传孝, 赵毅飞, 于亚明, 陈晶玲, 谢伟. Exploration and Practice of Preparatory Chemistry Teaching for Overseas Students in China. University Chemistry, 2025, 40(3): 259-268. doi: 10.12461/PKU.DXHX202405201.","doi":"10.12461/PKU.DXHX202405201","figContent":"","figList":[],"firstFig":"","fpage":"259","highCitedState":"","htmlCount":31,"htmlFile":"","id":"fd9ec94f-3875-45ca-89db-3442af780455","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"预科化学, 来华留学生, 教学体系, 中华文化, 多元化教学模式","keywordCn":"预科化学, 来华留学生, 教学体系, 中华文化, 多元化教学模式","keywordCnList":["预科化学"," 来华留学生"," 教学体系"," 中华文化"," 多元化教学模式"],"keywordEn":"Preparatory chemistry, Overseas students in China, Teaching system, Chinese culture, Diversified teaching methods","keywordEnList":["Preparatory chemistry"," Overseas students in China"," Teaching system"," Chinese culture"," Diversified teaching methods"],"keywordList":["预科化学"," 来华留学生"," 教学体系"," 中华文化"," 多元化教学模式"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"268","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-12-17","recommendState":"","releaseState":"1","secCount":0,"title":"来华留学生预科化学教学的探索与实践","titleCn":"来华留学生预科化学教学的探索与实践","titleEn":"Exploration and Practice of Preparatory Chemistry Teaching for Overseas Students in China","viewCount":297,"volume":"40","year":2025},{"abstractInfo":"诺贝尔奖是当前国际科技前沿领域的最高奖项，代表科技发展的最高水平。本文总结了诺贝尔奖有关分析技术的主要成果，并与仪器分析课程相关联，分析了这些诺贝尔奖项的类别和特点。在此基础上探讨了将其引入仪器分析课程的方法措施，以充分调动学生学习兴趣和积极性，加深基础知识的学习掌握，并使学生在掌握国际仪器分析领域发展趋势的同时，深刻感悟其中所蕴含的创新思维和科学精神，提升自主创新意识和科学素养，最终达到提升教学效果和培养社会主义高素质全面发展创新人才的成效。","abstractInfoCn":"诺贝尔奖是当前国际科技前沿领域的最高奖项，代表科技发展的最高水平。本文总结了诺贝尔奖有关分析技术的主要成果，并与仪器分析课程相关联，分析了这些诺贝尔奖项的类别和特点。在此基础上探讨了将其引入仪器分析课程的方法措施，以充分调动学生学习兴趣和积极性，加深基础知识的学习掌握，并使学生在掌握国际仪器分析领域发展趋势的同时，深刻感悟其中所蕴含的创新思维和科学精神，提升自主创新意识和科学素养，最终达到提升教学效果和培养社会主义高素质全面发展创新人才的成效。","abstractInfoEn":"The Nobel Prize represents the pinnacle of scientific and technological innovation, showcasing advancements at the forefront of international science. This study summarizes the main achievements of Nobel Prizes related to analytical techniques, and examines their relevance to the instrumental analysis course. This article highlights the categories and characteristics of these Nobel Prize-winning achievements, providing a foundation for their integration into instrumental analysis teaching. This approach aims to stimulate students’ interest and enthusiasm for learning, enabling them to grasp basic knowledge and the latest trends in the international field of instrumental analysis. At the same time, students can deeply appreciate the innovative thinking and scientific spirit contained therein, enhance their awareness of independent innovation and scientific literacy. Ultimately, the integration aims to improve teaching effectiveness and cultivate well-rounded, high-quality innovative talents aligned with socialist educational goals.","articleNo":"20250336","authorCnList":["李朝阳"," 赵海燕"," 张亚莉"," 张媛"," 崔世强"],"authorEnList":["Zhaoyang Li"," Haiyan Zhao"," Yali Zhang"," Yuan Zhang"," Shiqiang Cui"],"authorList":["李朝阳"," 赵海燕"," 张亚莉"," 张媛"," 崔世强"],"authors":"李朝阳, 赵海燕, 张亚莉, 张媛, 崔世强","authorsCn":"李朝阳, 赵海燕, 张亚莉, 张媛, 崔世强","authorsEn":"Zhaoyang Li, Haiyan Zhao, Yali Zhang, Yuan Zhang, Shiqiang Cui","categoryName":"教学研究与改革","categoryNameCn":"教学研究与改革","categoryNameEn":"Study and Reform of Chemical Education","citation":"李朝阳, 赵海燕, 张亚莉, 张媛, 崔世强. 诺贝尔奖分析技术成果与高校仪器分析课程的融合. 大学化学, 2025, 40(3): 269-276. doi: 10.12461/PKU.DXHX202405131.","citationCn":"李朝阳, 赵海燕, 张亚莉, 张媛, 崔世强. 诺贝尔奖分析技术成果与高校仪器分析课程的融合. 大学化学, 2025, 40(3): 269-276. doi: 10.12461/PKU.DXHX202405131.","citationEn":"李朝阳, 赵海燕, 张亚莉, 张媛, 崔世强. Integration of Nobel Prize Achievements in Analytical Technology with College Instrumental Analysis Course. University Chemistry, 2025, 40(3): 269-276. doi: 10.12461/PKU.DXHX202405131.","doi":"10.12461/PKU.DXHX202405131","figContent":"","figList":[],"firstFig":"","fpage":"269","highCitedState":"","htmlCount":42,"htmlFile":"","id":"179aab96-2f1a-47b6-af33-e4cdae21bd1d","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"诺贝尔奖, 仪器分析, 分析技术, 创新思维, 科学素养","keywordCn":"诺贝尔奖, 仪器分析, 分析技术, 创新思维, 科学素养","keywordCnList":["诺贝尔奖"," 仪器分析"," 分析技术"," 创新思维"," 科学素养"],"keywordEn":"Nobel Prize, Instrumental analysis course, Analytical technology, Innovative thinking, Scientific literacy","keywordEnList":["Nobel Prize"," Instrumental analysis course"," Analytical technology"," Innovative thinking"," Scientific literacy"],"keywordList":["诺贝尔奖"," 仪器分析"," 分析技术"," 创新思维"," 科学素养"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"276","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2025-01-24","recommendState":"","releaseState":"1","secCount":0,"title":"诺贝尔奖分析技术成果与高校仪器分析课程的融合","titleCn":"诺贝尔奖分析技术成果与高校仪器分析课程的融合","titleEn":"Integration of Nobel Prize Achievements in Analytical Technology with College Instrumental Analysis Course","viewCount":299,"volume":"40","year":2025},{"abstractInfo":"秉持“科教融汇、协同育人”理念，融合人工智能(AI)与生物化学教学研究。本文探讨了AI技术在生物化学教学改革中的应用，构建了与生物医学工程专业教学案例——AI预测基因突变的功能效应，从案例实施背景、教学内容设计、组织实施及效果评价等方面，阐述了该AI赋能教学的典型案例设计与实施，培养学生的多学科交叉融合的学习思维。","abstractInfoCn":"秉持“科教融汇、协同育人”理念，融合人工智能(AI)与生物化学教学研究。本文探讨了AI技术在生物化学教学改革中的应用，构建了与生物医学工程专业教学案例——AI预测基因突变的功能效应，从案例实施背景、教学内容设计、组织实施及效果评价等方面，阐述了该AI赋能教学的典型案例设计与实施，培养学生的多学科交叉融合的学习思维。","abstractInfoEn":"Guided by the principle of “integrating science and education, collaboratively cultivating talent”, this paper explores the integration of Artificial Intelligence (AI) with biochemistry teaching and research. It examines the application of AI technology in the reform of biochemistry education, specifically through the development of a case study in biomedical engineering that predicts the functional effects of gene mutations using AI. The paper discusses the design and implementation of this AI-driven teaching case, focusing on the case’s background, curriculum design, teaching strategies, and evaluation of its impact. This approach aims to cultivate interdisciplinary thinking in students, enhancing their ability to integrate knowledge across fields.","articleNo":"20250337","authorCnList":["张颖"," 葛芳"," 罗志敏"],"authorEnList":["Ying Zhang"," Fang Ge"," Zhimin Luo"],"authorList":["张颖"," 葛芳"," 罗志敏"],"authors":"张颖, 葛芳, 罗志敏","authorsCn":"张颖, 葛芳, 罗志敏","authorsEn":"Ying Zhang, Fang Ge, Zhimin Luo","categoryName":"教学研究与改革","categoryNameCn":"教学研究与改革","categoryNameEn":"Study and Reform of Chemical Education","citation":"张颖, 葛芳, 罗志敏. AI赋能生物化学教学研究——基因突变的功能效应预测. 大学化学, 2025, 40(3): 277-284. doi: 10.12461/PKU.DXHX202412104.","citationCn":"张颖, 葛芳, 罗志敏. AI赋能生物化学教学研究——基因突变的功能效应预测. 大学化学, 2025, 40(3): 277-284. doi: 10.12461/PKU.DXHX202412104.","citationEn":"张颖, 葛芳, 罗志敏. AI-Driven Biochemical Teaching Research: Predicting the Functional Effects of Gene Mutations. University Chemistry, 2025, 40(3): 277-284. doi: 10.12461/PKU.DXHX202412104.","doi":"10.12461/PKU.DXHX202412104","figContent":"","figList":[],"firstFig":"","fpage":"277","highCitedState":"","htmlCount":81,"htmlFile":"","id":"64ab1412-3515-4065-a047-76b2eef180fe","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"生物化学, 案例教学, 基因突变, 功能效应, 人工智能","keywordCn":"生物化学, 案例教学, 基因突变, 功能效应, 人工智能","keywordCnList":["生物化学"," 案例教学"," 基因突变"," 功能效应"," 人工智能"],"keywordEn":"Biochemistry, Case teaching, Gene mutation, Functional effect, Artificial intelligence","keywordEnList":["Biochemistry"," Case teaching"," Gene mutation"," Functional effect"," Artificial intelligence"],"keywordList":["生物化学"," 案例教学"," 基因突变"," 功能效应"," 人工智能"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"284","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2025-02-25","recommendState":"","releaseState":"1","secCount":0,"title":"AI赋能生物化学教学研究——基因突变的功能效应预测","titleCn":"AI赋能生物化学教学研究——基因突变的功能效应预测","titleEn":"AI-Driven Biochemical Teaching Research: Predicting the Functional Effects of Gene Mutations","viewCount":375,"volume":"40","year":2025},{"abstractInfo":"在高等教育深度产教融合背景下，应用型高校的仪器分析与实验课程如何进行有效的教学改革直接影响人才培养质量。针对该课程教学团队产业背景薄弱、内容偏重理论、方法传统守旧、考核评价改革不足等问题，我们采用融合校内师资和企业师资、重构教学内容、线上线下与校内校外交替教学、完善融合能力与素质的评价机制等手段进行教学改革。以上改革旨在夯实学生的知识基础，提升实践能力，塑造正确价值观，最终培养出符合国家发展要求的应用型人才。","abstractInfoCn":"在高等教育深度产教融合背景下，应用型高校的仪器分析与实验课程如何进行有效的教学改革直接影响人才培养质量。针对该课程教学团队产业背景薄弱、内容偏重理论、方法传统守旧、考核评价改革不足等问题，我们采用融合校内师资和企业师资、重构教学内容、线上线下与校内校外交替教学、完善融合能力与素质的评价机制等手段进行教学改革。以上改革旨在夯实学生的知识基础，提升实践能力，塑造正确价值观，最终培养出符合国家发展要求的应用型人才。","abstractInfoEn":"Under the background of deep integration of industry and education in higher education, the teaching of instrumental analysis and experimental courses in applied universities directly affects the quality of talent cultivation. Addressing issues such as the weak industrial background of the teaching team, an overemphasis on theoretical content, traditional and conservative teaching methods, and inadequate assessment reform, we implement various teaching reforms. These include integrating both academic and industry-based instructors, reconstructing the teaching content, alternating between online and offline teaching, and incorporating both internal and external educational resources, alongside an evaluation system that integrates both capability and quality. The goal of these reforms is to strengthen students' foundational knowledge, enhance practical skills, and foster correct values, ultimately cultivating applied talents that meet the requirements of national development.","articleNo":"20250338","authorCnList":["徐一凤"," 吴泽颖"," 商贵芹"," 丁琳琳"," 刘福燕"," 张欢"," 蒋夫花"],"authorEnList":["Yifeng Xu"," Zeying Wu"," Guiqin Shang"," Linlin Ding"," Fuyan Liu"," Huan Zhang"," Fuhua Jiang"],"authorList":["徐一凤"," 吴泽颖"," 商贵芹"," 丁琳琳"," 刘福燕"," 张欢"," 蒋夫花"],"authors":"徐一凤, 吴泽颖, 商贵芹, 丁琳琳, 刘福燕, 张欢, 蒋夫花","authorsCn":"徐一凤, 吴泽颖, 商贵芹, 丁琳琳, 刘福燕, 张欢, 蒋夫花","authorsEn":"Yifeng Xu, Zeying Wu, Guiqin Shang, Linlin Ding, Fuyan Liu, Huan Zhang, Fuhua Jiang","categoryName":"教学研究与改革","categoryNameCn":"教学研究与改革","categoryNameEn":"Study and Reform of Chemical Education","citation":"徐一凤, 吴泽颖, 商贵芹, 丁琳琳, 刘福燕, 张欢, 蒋夫花. 产教深融背景下仪器分析与实验课程的教学改革与实践. 大学化学, 2025, 40(3): 285-290. doi: 10.12461/PKU.DXHX202408084.","citationCn":"徐一凤, 吴泽颖, 商贵芹, 丁琳琳, 刘福燕, 张欢, 蒋夫花. 产教深融背景下仪器分析与实验课程的教学改革与实践. 大学化学, 2025, 40(3): 285-290. doi: 10.12461/PKU.DXHX202408084.","citationEn":"徐一凤, 吴泽颖, 商贵芹, 丁琳琳, 刘福燕, 张欢, 蒋夫花. Teaching Reform and Practice of Instrumental Analysis and Experiment Course under the Background of Deep Integration of Industry and Education. University Chemistry, 2025, 40(3): 285-290. doi: 10.12461/PKU.DXHX202408084.","doi":"10.12461/PKU.DXHX202408084","figContent":"","figList":[],"firstFig":"","fpage":"285","highCitedState":"","htmlCount":64,"htmlFile":"","id":"d7d8151d-db60-4ec4-b0e2-2176a5c82439","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"仪器分析与实验, 教学改革, 产教融合, 应用型人才","keywordCn":"仪器分析与实验, 教学改革, 产教融合, 应用型人才","keywordCnList":["仪器分析与实验"," 教学改革"," 产教融合"," 应用型人才"],"keywordEn":"Instrumental analysis and experiment, Teaching reform, Industry-education integration, Applied professional talents","keywordEnList":["Instrumental analysis and experiment"," Teaching reform"," Industry-education integration"," Applied professional talents"],"keywordList":["仪器分析与实验"," 教学改革"," 产教融合"," 应用型人才"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"290","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2025-02-28","recommendState":"","releaseState":"1","secCount":0,"title":"产教深融背景下仪器分析与实验课程的教学改革与实践","titleCn":"产教深融背景下仪器分析与实验课程的教学改革与实践","titleEn":"Teaching Reform and Practice of Instrumental Analysis and Experiment Course under the Background of Deep Integration of Industry and Education","viewCount":401,"volume":"40","year":2025}],"知识介绍":[{"abstractInfo":"单分子电子学作为纳米技术的重要分支，致力于研究单个分子的电学特性，为发展超小型、低功耗电子器件提供理论基础与技术支撑。精确调控单分子结的电子传输性质，是该领域面临的核心技术挑战。电化学调控，凭借其卓越的调控性和可逆性，正成为单分子电子学中一个极具潜力的研究方向。本文综述了近十年电化学调控在单分子电子学中的应用进展，涵盖了电输运能级、分子价态、电极与分子间键合方式以及离子液体双电层栅极的调控策略。通过分析具体案例，旨在帮助学生了解单分子电子学的研究前沿，理解其在现代纳米电子学中的重要性。","abstractInfoCn":"单分子电子学作为纳米技术的重要分支，致力于研究单个分子的电学特性，为发展超小型、低功耗电子器件提供理论基础与技术支撑。精确调控单分子结的电子传输性质，是该领域面临的核心技术挑战。电化学调控，凭借其卓越的调控性和可逆性，正成为单分子电子学中一个极具潜力的研究方向。本文综述了近十年电化学调控在单分子电子学中的应用进展，涵盖了电输运能级、分子价态、电极与分子间键合方式以及离子液体双电层栅极的调控策略。通过分析具体案例，旨在帮助学生了解单分子电子学的研究前沿，理解其在现代纳米电子学中的重要性。","abstractInfoEn":"Single-molecule electronics, a pivotal branch of nanotechnology, focuses on the electrical properties of individual molecules, providing a theoretical foundation and technical support for the development of ultra-compact, energy-efficient electronic devices. Achieving precise control over electron transport in single-molecule junctions poses a significant technical challenge in this field. Electrochemical regulation, characterized by its exceptional tunability and reversibility, has emerged as a promising area of research within single-molecule electronics. This review highlights the progress made in the application of electrochemical control strategies over the past decade, encompassing the modulation of electron transport energy levels, molecular valence states, bonding mechanisms between electrodes and molecules, as well as the control of ionic liquid double-layer gating. By analyzing specific case studies, the aim is to enhance students’ understanding of the forefront of single-molecule electronics and its critical importance in contemporary nanoelectronics.","articleNo":"20250339","authorCnList":["王靖文"," 吴明昊"," 左鑫"," 袁耀锋"," 王亚浩"," 周小顺"," 鄢剑锋"],"authorEnList":["Jingwen Wang"," Minghao Wu"," Xing Zuo"," Yaofeng Yuan"," Yahao Wang"," Xiaoshun Zhou"," Jianfeng Yan"],"authorList":["王靖文"," 吴明昊"," 左鑫"," 袁耀锋"," 王亚浩"," 周小顺"," 鄢剑锋"],"authors":"王靖文, 吴明昊, 左鑫, 袁耀锋, 王亚浩, 周小顺, 鄢剑锋","authorsCn":"王靖文, 吴明昊, 左鑫, 袁耀锋, 王亚浩, 周小顺, 鄢剑锋","authorsEn":"Jingwen Wang, Minghao Wu, Xing Zuo, Yaofeng Yuan, Yahao Wang, Xiaoshun Zhou, Jianfeng Yan","categoryName":"知识介绍","categoryNameCn":"知识介绍","categoryNameEn":"Survey of Chemistry","citation":"王靖文, 吴明昊, 左鑫, 袁耀锋, 王亚浩, 周小顺, 鄢剑锋. 电化学调控在单分子结电子传输性质研究中的应用进展. 大学化学, 2025, 40(3): 291-301. doi: 10.12461/PKU.DXHX202406023.","citationCn":"王靖文, 吴明昊, 左鑫, 袁耀锋, 王亚浩, 周小顺, 鄢剑锋. 电化学调控在单分子结电子传输性质研究中的应用进展. 大学化学, 2025, 40(3): 291-301. doi: 10.12461/PKU.DXHX202406023.","citationEn":"王靖文, 吴明昊, 左鑫, 袁耀锋, 王亚浩, 周小顺, 鄢剑锋. Advances in the Application of Electrochemical Regulation in Investigating the Electron Transport Properties of Single-Molecule Junctions. University Chemistry, 2025, 40(3): 291-301. doi: 10.12461/PKU.DXHX202406023.","doi":"10.12461/PKU.DXHX202406023","figContent":"","figList":[],"firstFig":"","fpage":"291","highCitedState":"","htmlCount":29,"htmlFile":"","id":"99a13024-53fe-4d14-ac7d-ad41cd58565d","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"电化学调控, 单分子电子学, 能级, 分子价态, 键合方式","keywordCn":"电化学调控, 单分子电子学, 能级, 分子价态, 键合方式","keywordCnList":["电化学调控"," 单分子电子学"," 能级"," 分子价态"," 键合方式"],"keywordEn":"Electrochemical regulation, Single-molecule electronics, Energy level, Molecular valence states, Bonding modes","keywordEnList":["Electrochemical regulation"," Single-molecule electronics"," Energy level"," Molecular valence states"," Bonding modes"],"keywordList":["电化学调控"," 单分子电子学"," 能级"," 分子价态"," 键合方式"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"301","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-10-17","recommendState":"","releaseState":"1","secCount":0,"title":"电化学调控在单分子结电子传输性质研究中的应用进展","titleCn":"电化学调控在单分子结电子传输性质研究中的应用进展","titleEn":"Advances in the Application of Electrochemical Regulation in Investigating the Electron Transport Properties of Single-Molecule Junctions","viewCount":312,"volume":"40","year":2025},{"abstractInfo":"近年来，电化学技术不仅推动了能源、环保和材料科学等领域的进步，还为我们的日常生活提供了许多便利和保障。为了让电化学能够更贴近现实生活，让人们透过现象看到本质，本文将通过介绍自热包、体育产业、核酸检测等方面的电化学知识，主要包括电化学腐蚀发热、电化学储能技术以及石墨烯纳米复合材料在核酸传感器中的应用，提高人们对电化学的认识，从而更好地理解生活现象，提高科学素养。","abstractInfoCn":"近年来，电化学技术不仅推动了能源、环保和材料科学等领域的进步，还为我们的日常生活提供了许多便利和保障。为了让电化学能够更贴近现实生活，让人们透过现象看到本质，本文将通过介绍自热包、体育产业、核酸检测等方面的电化学知识，主要包括电化学腐蚀发热、电化学储能技术以及石墨烯纳米复合材料在核酸传感器中的应用，提高人们对电化学的认识，从而更好地理解生活现象，提高科学素养。","abstractInfoEn":"In recent years, electrochemical technology has not only advanced progress in energy, environmental protection, and materials science but also enhanced the convenience and security of our daily lives. To bridge the gap between electrochemistry and real-world applications and to elucidate the underlying principles behind observable phenomena, this article introduces key electrochemical concepts in areas such as self-heating packs, the sports industry, and nucleic acid detection. The focus will be on electrochemical corrosion heating, electrochemical energy storage technologies, and the use of graphene nanocomposites in nucleic acid sensors. This paper aims to enhance public understanding of electrochemistry, thereby fostering a deeper comprehension of everyday phenomena and improving scientific literacy.","articleNo":"20250340","authorCnList":["李姝慧"," 王旭岑"," 潘英明"],"authorEnList":["Shuhui Li"," Xucen Wang"," Yingming Pan"],"authorList":["李姝慧"," 王旭岑"," 潘英明"],"authors":"李姝慧, 王旭岑, 潘英明","authorsCn":"李姝慧, 王旭岑, 潘英明","authorsEn":"Shuhui Li, Xucen Wang, Yingming Pan","categoryName":"知识介绍","categoryNameCn":"知识介绍","categoryNameEn":"Survey of Chemistry","citation":"李姝慧, 王旭岑, 潘英明. 探秘生活中的电化学技术. 大学化学, 2025, 40(3): 302-307. doi: 10.12461/PKU.DXHX202406059.","citationCn":"李姝慧, 王旭岑, 潘英明. 探秘生活中的电化学技术. 大学化学, 2025, 40(3): 302-307. doi: 10.12461/PKU.DXHX202406059.","citationEn":"李姝慧, 王旭岑, 潘英明. Exploring the Role of Electrochemical Technologies in Everyday Life. University Chemistry, 2025, 40(3): 302-307. doi: 10.12461/PKU.DXHX202406059.","doi":"10.12461/PKU.DXHX202406059","figContent":"","figList":[],"firstFig":"","fpage":"302","highCitedState":"","htmlCount":44,"htmlFile":"","id":"9b903a56-8973-4765-8a75-c34d2a8f6888","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"电化学腐蚀发热, 电化学储能技术, 电化学传感器","keywordCn":"电化学腐蚀发热, 电化学储能技术, 电化学传感器","keywordCnList":["电化学腐蚀发热"," 电化学储能技术"," 电化学传感器"],"keywordEn":"Electrochemical corrosion heating, Electrochemical energy storage technology, Electrochemical biosensor","keywordEnList":["Electrochemical corrosion heating"," Electrochemical energy storage technology"," Electrochemical biosensor"],"keywordList":["电化学腐蚀发热"," 电化学储能技术"," 电化学传感器"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"307","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-10-25","recommendState":"","releaseState":"1","secCount":0,"title":"探秘生活中的电化学技术","titleCn":"探秘生活中的电化学技术","titleEn":"Exploring the Role of Electrochemical Technologies in Everyday Life","viewCount":306,"volume":"40","year":2025},{"abstractInfo":"超分子化学领域的多种常用模块均具有氧化还原活性，它们参与的非共价相互作用对于电子得失较为敏感。电化学技术一方面可以通过电子转移产生活性物种，从而调节非共价相互作用，另一方面也可以提供其他表征手段无法获得的能量和动力学信息，因此成为超分子化学研究领域的主要工具之一。本文通过对典型案例的分析，简要总结了电化学技术在超分子化学研究工作中发挥的具体作用。","abstractInfoCn":"超分子化学领域的多种常用模块均具有氧化还原活性，它们参与的非共价相互作用对于电子得失较为敏感。电化学技术一方面可以通过电子转移产生活性物种，从而调节非共价相互作用，另一方面也可以提供其他表征手段无法获得的能量和动力学信息，因此成为超分子化学研究领域的主要工具之一。本文通过对典型案例的分析，简要总结了电化学技术在超分子化学研究工作中发挥的具体作用。","abstractInfoEn":"The most frequently used scaffolds in supramolecular chemistry are typically redox active and susceptible to electron transfer. As a basic tool, electrochemical techniques assist in the generation of active species, which leads to altered interactions between molecules. Meanwhile, more information on energy and kinetics that is not available with other characterization techniques can be provided. In this review, the typically examples on applying electrochemical techniques in supramolecular chemistry are briefly summarized.","articleNo":"20250341","authorCnList":["周岑"," 洪碧琼"," 陈毅挺"],"authorEnList":["Cen Zhou"," Biqiong Hong"," Yiting Chen"],"authorList":["周岑"," 洪碧琼"," 陈毅挺"],"authors":"周岑, 洪碧琼, 陈毅挺","authorsCn":"周岑, 洪碧琼, 陈毅挺","authorsEn":"Cen Zhou, Biqiong Hong, Yiting Chen","categoryName":"知识介绍","categoryNameCn":"知识介绍","categoryNameEn":"Survey of Chemistry","citation":"周岑, 洪碧琼, 陈毅挺. 电化学技术在超分子化学研究中的应用. 大学化学, 2025, 40(3): 308-317. doi: 10.12461/PKU.DXHX202406086.","citationCn":"周岑, 洪碧琼, 陈毅挺. 电化学技术在超分子化学研究中的应用. 大学化学, 2025, 40(3): 308-317. doi: 10.12461/PKU.DXHX202406086.","citationEn":"周岑, 洪碧琼, 陈毅挺. Application of Electrochemical Techniques in Supramolecular Chemistry. University Chemistry, 2025, 40(3): 308-317. doi: 10.12461/PKU.DXHX202406086.","doi":"10.12461/PKU.DXHX202406086","figContent":"","figList":[],"firstFig":"","fpage":"308","highCitedState":"","htmlCount":44,"htmlFile":"","id":"1d1b62a8-baab-43e9-bee0-da360237cdd5","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"超分子化学, 电化学, 非共价相互作用, 氧化还原调控, 循环伏安法","keywordCn":"超分子化学, 电化学, 非共价相互作用, 氧化还原调控, 循环伏安法","keywordCnList":["超分子化学"," 电化学"," 非共价相互作用"," 氧化还原调控"," 循环伏安法"],"keywordEn":"Supramolecular chemistry, Electrochemistry, Noncovalent interaction, Redox control, Cyclic voltammetry","keywordEnList":["Supramolecular chemistry"," Electrochemistry"," Noncovalent interaction"," Redox control"," Cyclic voltammetry"],"keywordList":["超分子化学"," 电化学"," 非共价相互作用"," 氧化还原调控"," 循环伏安法"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"317","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-10-28","recommendState":"","releaseState":"1","secCount":0,"title":"电化学技术在超分子化学研究中的应用","titleCn":"电化学技术在超分子化学研究中的应用","titleEn":"Application of Electrochemical Techniques in Supramolecular Chemistry","viewCount":302,"volume":"40","year":2025},{"abstractInfo":"随着新型多肽药物开发领域的迅猛发展，天然多肽的化学修饰技术备受关注。与传统化学方法相比，有机电化学方法具有条件温和、化学选择性高、原子经济性好等诸多优点，符合绿色化学理念，已广泛应用于有机合成。近年来，该方法在复杂多肽修饰中的应用优势逐步显现。本文介绍了天然多肽的电化学修饰领域的最新进展，重点讨论了相关的实验方法、反应机理以及合成应用。","abstractInfoCn":"随着新型多肽药物开发领域的迅猛发展，天然多肽的化学修饰技术备受关注。与传统化学方法相比，有机电化学方法具有条件温和、化学选择性高、原子经济性好等诸多优点，符合绿色化学理念，已广泛应用于有机合成。近年来，该方法在复杂多肽修饰中的应用优势逐步显现。本文介绍了天然多肽的电化学修饰领域的最新进展，重点讨论了相关的实验方法、反应机理以及合成应用。","abstractInfoEn":"The rapid development of peptide therapeutics has sparked interest in the chemical modification of native peptides. Electrochemical modification has emerged as a promising technique, offering distinct advantages over traditional chemical approaches, including mild reaction conditions, high chemo-selectivity, and high atom efficiency, all of which align with the principles of green chemistry. This approach has found widespread applications in organic synthesis, with significant progress observed in recent years regarding its use in the modification of native peptides. In this review, we introduce the latest advancements in the field of electrochemical modifications of native peptides, focusing on experimental protocols, reaction mechanisms and synthetic applications.","articleNo":"20250342","authorCnList":["林子涵"," 林婉真"," 陈发杰"],"authorEnList":["Zihan Lin"," Wanzhen Lin"," Fa-Jie Chen"],"authorList":["林子涵"," 林婉真"," 陈发杰"],"authors":"林子涵, 林婉真, 陈发杰","authorsCn":"林子涵, 林婉真, 陈发杰","authorsEn":"Zihan Lin, Wanzhen Lin, Fa-Jie Chen","categoryName":"知识介绍","categoryNameCn":"知识介绍","categoryNameEn":"Survey of Chemistry","citation":"林子涵, 林婉真, 陈发杰. 天然多肽的电化学修饰. 大学化学, 2025, 40(3): 318-327. doi: 10.12461/PKU.DXHX202406089.","citationCn":"林子涵, 林婉真, 陈发杰. 天然多肽的电化学修饰. 大学化学, 2025, 40(3): 318-327. doi: 10.12461/PKU.DXHX202406089.","citationEn":"林子涵, 林婉真, 陈发杰. Electrochemical Modifications of Native Peptides. University Chemistry, 2025, 40(3): 318-327. doi: 10.12461/PKU.DXHX202406089.","doi":"10.12461/PKU.DXHX202406089","figContent":"","figList":[],"firstFig":"","fpage":"318","highCitedState":"","htmlCount":27,"htmlFile":"","id":"5ac8cd78-019d-470c-b1a7-38e05cc44b76","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"肽, 电化学, 绿色化学, 反应机理","keywordCn":"肽, 电化学, 绿色化学, 反应机理","keywordCnList":["肽"," 电化学"," 绿色化学"," 反应机理"],"keywordEn":"Peptide, Electrochemistry, Green chemistry, Reaction mechanism","keywordEnList":["Peptide"," Electrochemistry"," Green chemistry"," Reaction mechanism"],"keywordList":["肽"," 电化学"," 绿色化学"," 反应机理"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"327","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-10-31","recommendState":"","releaseState":"1","secCount":0,"title":"天然多肽的电化学修饰","titleCn":"天然多肽的电化学修饰","titleEn":"Electrochemical Modifications of Native Peptides","viewCount":303,"volume":"40","year":2025}],"科普":[{"abstractInfo":"以中医师余一的治病经历，阐述了凉性中药的苦涩味道与其所含活性成分如生物碱、萜类、糖苷类等的关系，并对苦味的作用机理进行了详细剖析。通过深入认识苦味的作用机理，探讨了中药合剂苦味掩蔽剂的作用机理和功效，从而使得苦口的凉药更多地被人们所接受。","abstractInfoCn":"以中医师余一的治病经历，阐述了凉性中药的苦涩味道与其所含活性成分如生物碱、萜类、糖苷类等的关系，并对苦味的作用机理进行了详细剖析。通过深入认识苦味的作用机理，探讨了中药合剂苦味掩蔽剂的作用机理和功效，从而使得苦口的凉药更多地被人们所接受。","abstractInfoEn":"This article discusses the relationship between the bitter taste of cold-natured traditional Chinese medicine and its active components, such as alkaloids, terpenoids, and glycosides, based on the medical practice of traditional Chinese medicine practitioner Yu Yi. It provides a detailed analysis of the mechanism behind bitterness and its therapeutic effects. By deepening the understanding of how bitterness works, the article also explores the mechanism and efficacy of bitter-masking agents in traditional Chinese medicine formulations, making bitter-tasting cold-natured remedies more acceptable to the public.","articleNo":"20250343","authorCnList":["刘红灵"," 夏悦"," 徐广"," 杨亚飞"," 屈春花"],"authorEnList":["Hongling Liu"," Yue Xia"," Guang Xu"," Yafei Yang"," Chunhua Qu"],"authorList":["刘红灵"," 夏悦"," 徐广"," 杨亚飞"," 屈春花"],"authors":"刘红灵, 夏悦, 徐广, 杨亚飞, 屈春花","authorsCn":"刘红灵, 夏悦, 徐广, 杨亚飞, 屈春花","authorsEn":"Hongling Liu, Yue Xia, Guang Xu, Yafei Yang, Chunhua Qu","categoryName":"科普","categoryNameCn":"科普","categoryNameEn":"Science Education","citation":"刘红灵, 夏悦, 徐广, 杨亚飞, 屈春花. “凉”药苦口利于病. 大学化学, 2025, 40(3): 328-332. doi: 10.12461/PKU.DXHX202405039.","citationCn":"刘红灵, 夏悦, 徐广, 杨亚飞, 屈春花. “凉”药苦口利于病. 大学化学, 2025, 40(3): 328-332. doi: 10.12461/PKU.DXHX202405039.","citationEn":"刘红灵, 夏悦, 徐广, 杨亚飞, 屈春花. Bitter Cold Medicine, Good for Healing. University Chemistry, 2025, 40(3): 328-332. doi: 10.12461/PKU.DXHX202405039.","doi":"10.12461/PKU.DXHX202405039","figContent":"","figList":[],"firstFig":"","fpage":"328","highCitedState":"","htmlCount":35,"htmlFile":"","id":"d55543c6-c036-4a1c-9d42-baf8d9b18662","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"凉性中药, 苦味, 活性成分, 作用机理","keywordCn":"凉性中药, 苦味, 活性成分, 作用机理","keywordCnList":["凉性中药"," 苦味"," 活性成分"," 作用机理"],"keywordEn":"Cold-natured traditional Chinese medicine, Bitter taste, Active ingredients, Mechanism of action","keywordEnList":["Cold-natured traditional Chinese medicine"," Bitter taste"," Active ingredients"," Mechanism of action"],"keywordList":["凉性中药"," 苦味"," 活性成分"," 作用机理"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"332","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-12-17","recommendState":"","releaseState":"1","secCount":0,"title":"“凉”药苦口利于病","titleCn":"“凉”药苦口利于病","titleEn":"Bitter Cold Medicine, Good for Healing","viewCount":332,"volume":"40","year":2025}],"化学实验":[{"abstractInfo":"经典有机合成教学实验中，学生实验的产率通常不高，且结果不稳定。通过实验，学生通常只能了解到实验原理、实验流程和实验注意事项，对如何提高合成产品的产率和纯度缺乏深层次的探讨。为此，我们提出了高效实用的“逆向-逐级优化法”。本文以乙酸乙酯合成实验为例，采用色谱内标法分析产品的纯度和产率，将乙酸乙酯合成实验分解为反应蒸馏、洗涤干燥和产品蒸馏三个实验阶段，并按照从后向前的方式，对各阶段影响纯度和产率的主要因素进行优化。经过优化后，乙酸乙酯合成实验主要的影响因素和最优条件得以确定，不同学生在不同地区进行实验，均能保证产品纯度稳定在96%–99%之间，产率稳定在72%–75%之间。在经典有机实验中融入“逆向-逐级优化法”，不仅能帮助学生夯实基础，增强对基本操作技能的掌握和对理论知识的理解，还能培养学生的科研思维和解决问题的能力，从而让经典实验焕发新的活力。","abstractInfoCn":"经典有机合成教学实验中，学生实验的产率通常不高，且结果不稳定。通过实验，学生通常只能了解到实验原理、实验流程和实验注意事项，对如何提高合成产品的产率和纯度缺乏深层次的探讨。为此，我们提出了高效实用的“逆向-逐级优化法”。本文以乙酸乙酯合成实验为例，采用色谱内标法分析产品的纯度和产率，将乙酸乙酯合成实验分解为反应蒸馏、洗涤干燥和产品蒸馏三个实验阶段，并按照从后向前的方式，对各阶段影响纯度和产率的主要因素进行优化。经过优化后，乙酸乙酯合成实验主要的影响因素和最优条件得以确定，不同学生在不同地区进行实验，均能保证产品纯度稳定在96%–99%之间，产率稳定在72%–75%之间。在经典有机实验中融入“逆向-逐级优化法”，不仅能帮助学生夯实基础，增强对基本操作技能的掌握和对理论知识的理解，还能培养学生的科研思维和解决问题的能力，从而让经典实验焕发新的活力。","abstractInfoEn":"In classical organic synthesis laboratory teaching experiment, students usually cannot achieve an expected yield and the variation of yield is often big. Students can usually understand the experimental principles, experimental procedures and experimental precautions, but there is a lack of in-depth discussion on how to improve the yield and purity of synthetic products. We propose an efficient “reverse-step optimization method”. The ethyl acetate synthesis experiment is first divided into three experimental stages, including reaction distillation, washing and drying, and product distillation. Then, the main influencing factors of each stage are optimized in a reverse manner by using internal standard chromatography to analyze the purity and yield of the product. After improvement, the product purity and yield remain stable with the former between 96% and 99%, and the latter between 72% and 75%. Integrating the “reverse-step optimization method” into the classic experiment helps to consolidate the foundation, strengthen students’ mastery of basic operation skills and understanding of theoretical knowledge, and also helps to cultivate students’ scientific research thinking, thereby revitalizing the classic experiment.","articleNo":"20250344","authorCnList":["于娇娇"," 孙博"," 李娜"," 文聪"," 李薇"],"authorEnList":["Jiaojiao Yu"," Bo Sun"," Na Li"," Cong Wen"," Wei Li"],"authorList":["于娇娇"," 孙博"," 李娜"," 文聪"," 李薇"],"authors":"于娇娇, 孙博, 李娜, 文聪, 李薇","authorsCn":"于娇娇, 孙博, 李娜, 文聪, 李薇","authorsEn":"Jiaojiao Yu, Bo Sun, Na Li, Cong Wen, Wei Li","categoryName":"化学实验","categoryNameCn":"化学实验","categoryNameEn":"Chemistry Laboratory","citation":"于娇娇, 孙博, 李娜, 文聪, 李薇. 基于“逆向-逐级优化法”改进经典有机合成实验——以乙酸乙酯合成为例. 大学化学, 2025, 40(3): 333-341. doi: 10.12461/PKU.DXHX202405177.","citationCn":"于娇娇, 孙博, 李娜, 文聪, 李薇. 基于“逆向-逐级优化法”改进经典有机合成实验——以乙酸乙酯合成为例. 大学化学, 2025, 40(3): 333-341. doi: 10.12461/PKU.DXHX202405177.","citationEn":"于娇娇, 孙博, 李娜, 文聪, 李薇. Improvement of Classical Organic Experiment Based on the “Reverse-Step Optimization Method”: Taking Synthesis of Ethyl Acetate as an Example. University Chemistry, 2025, 40(3): 333-341. doi: 10.12461/PKU.DXHX202405177.","doi":"10.12461/PKU.DXHX202405177","figContent":"","figList":[],"firstFig":"","fpage":"333","highCitedState":"","htmlCount":73,"htmlFile":"","id":"4ce68423-3556-4867-9e31-978bb448740a","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"逆向-逐级优化法, 经典有机实验, 学生培养","keywordCn":"逆向-逐级优化法, 经典有机实验, 学生培养","keywordCnList":["逆向-逐级优化法"," 经典有机实验"," 学生培养"],"keywordEn":"Reverse-step optimization method, Classical organic experiment, Student training","keywordEnList":["Reverse-step optimization method"," Classical organic experiment"," Student training"],"keywordList":["逆向-逐级优化法"," 经典有机实验"," 学生培养"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"341","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-09-26","recommendState":"","releaseState":"1","secCount":0,"title":"基于“逆向-逐级优化法”改进经典有机合成实验——以乙酸乙酯合成为例","titleCn":"基于“逆向-逐级优化法”改进经典有机合成实验——以乙酸乙酯合成为例","titleEn":"Improvement of Classical Organic Experiment Based on the “Reverse-Step Optimization Method”: Taking Synthesis of Ethyl Acetate as an Example","viewCount":358,"volume":"40","year":2025},{"abstractInfo":"聚焦学科前沿，结合教师的科研成果，设计了一项综合有机化学实验——磷钨酸催化三苯甲醇的直接转化制备肟醚类化合物。实验以绿色固体酸磷钨酸为催化剂，碳酸二甲酯为绿色溶剂，用三苯甲醇与二苯甲酮肟在室温下反应生成肟醚和水，并考察了催化剂用量对产率的影响。此外，结合催化转化验证实验和紫外光谱分析结果推断了反应机理——亲核取代反应碳正离子历程。该实验具有绿色环保、反应条件温和、前沿新颖等优点，不仅能够提升学生的实验技能、综合能力和环保意识，还可以激发学生的科研兴趣和创新思维，适合作为高校教学实验。","abstractInfoCn":"聚焦学科前沿，结合教师的科研成果，设计了一项综合有机化学实验——磷钨酸催化三苯甲醇的直接转化制备肟醚类化合物。实验以绿色固体酸磷钨酸为催化剂，碳酸二甲酯为绿色溶剂，用三苯甲醇与二苯甲酮肟在室温下反应生成肟醚和水，并考察了催化剂用量对产率的影响。此外，结合催化转化验证实验和紫外光谱分析结果推断了反应机理——亲核取代反应碳正离子历程。该实验具有绿色环保、反应条件温和、前沿新颖等优点，不仅能够提升学生的实验技能、综合能力和环保意识，还可以激发学生的科研兴趣和创新思维，适合作为高校教学实验。","abstractInfoEn":"This study introduces a novel and environmentally friendly organic chemistry experiment that integrates cutting-edge research into academic practice. The experiment involves the direct conversion of triphenylmethanol to oxime ethers, catalyzed by phosphotungstic acid, a green solid acid, with dimethyl carbonate serving as a sustainable solvent. At room temperature, triphenylmethanol reacts with benzophenone oxime to yield oxime ethers and water. The influence of catalyst concentration on the reaction yield is systematically examined. Furthermore, the reaction mechanism — specifically, a nucleophilic substitution proceeding through a carbocation intermediate — is inferred based on catalytic conversion verification and UV spectroscopic analysis. This experiment offers several advantages, including green chemistry principles, mild reaction conditions, and relevance to current research. It enhances students’ experimental competencies, fosters environmental awareness, and sparks interest in scientific research and innovation, making it highly suitable for university-level instruction.","articleNo":"20250345","authorCnList":["韩峰"," 万福贤"," 李映"," 张丛丛"," 张元红"," 苗成霞"],"authorEnList":["Feng Han"," Fuxian Wan"," Ying Li"," Congcong Zhang"," Yuanhong Zhang"," Chengxia Miao"],"authorList":["韩峰"," 万福贤"," 李映"," 张丛丛"," 张元红"," 苗成霞"],"authors":"韩峰, 万福贤, 李映, 张丛丛, 张元红, 苗成霞","authorsCn":"韩峰, 万福贤, 李映, 张丛丛, 张元红, 苗成霞","authorsEn":"Feng Han, Fuxian Wan, Ying Li, Congcong Zhang, Yuanhong Zhang, Chengxia Miao","categoryName":"化学实验","categoryNameCn":"化学实验","categoryNameEn":"Chemistry Laboratory","citation":"韩峰, 万福贤, 李映, 张丛丛, 张元红, 苗成霞. 综合有机化学实验：磷钨酸催化三苯甲醇的直接转化制备肟醚类化合物. 大学化学, 2025, 40(3): 342-348. doi: 10.12461/PKU.DXHX202405181.","citationCn":"韩峰, 万福贤, 李映, 张丛丛, 张元红, 苗成霞. 综合有机化学实验：磷钨酸催化三苯甲醇的直接转化制备肟醚类化合物. 大学化学, 2025, 40(3): 342-348. doi: 10.12461/PKU.DXHX202405181.","citationEn":"韩峰, 万福贤, 李映, 张丛丛, 张元红, 苗成霞. Comprehensive Organic Chemistry Experiment: Phosphotungstic Acid-Catalyzed Direct Conversion of Triphenylmethanol for the Synthesis of Oxime Ethers. University Chemistry, 2025, 40(3): 342-348. doi: 10.12461/PKU.DXHX202405181.","doi":"10.12461/PKU.DXHX202405181","figContent":"","figList":[],"firstFig":"","fpage":"342","highCitedState":"","htmlCount":37,"htmlFile":"","id":"9a6f0d44-8801-4a90-94a3-73956a1c1d53","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"醇的直接转化, 绿色化学, 磷钨酸, 亲核取代反应","keywordCn":"醇的直接转化, 绿色化学, 磷钨酸, 亲核取代反应","keywordCnList":["醇的直接转化"," 绿色化学"," 磷钨酸"," 亲核取代反应"],"keywordEn":"Direct conversion of alcohols, Green chemistry, Phosphotungstic acid, Nucleophilic substitution reaction","keywordEnList":["Direct conversion of alcohols"," Green chemistry"," Phosphotungstic acid"," Nucleophilic substitution reaction"],"keywordList":["醇的直接转化"," 绿色化学"," 磷钨酸"," 亲核取代反应"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"348","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-09-27","recommendState":"","releaseState":"1","secCount":0,"title":"综合有机化学实验：磷钨酸催化三苯甲醇的直接转化制备肟醚类化合物","titleCn":"综合有机化学实验：磷钨酸催化三苯甲醇的直接转化制备肟醚类化合物","titleEn":"Comprehensive Organic Chemistry Experiment: Phosphotungstic Acid-Catalyzed Direct Conversion of Triphenylmethanol for the Synthesis of Oxime Ethers","viewCount":326,"volume":"40","year":2025},{"abstractInfo":"介绍了一个普通化学实验“化学能驱动的非平衡态变色”，主要包括基于三溴乙酸引发的pH跳跃导致的甲基红变色反应，并利用pH计对这一过程的机制进行了探究。通过本实验，可以帮助学生理解热力学稳态、动力学控制的非平衡态和能量耗散的非平衡态；掌握缓冲溶液、pH指示剂的基本概念；以及巩固一些常用仪器的使用方法。","abstractInfoCn":"介绍了一个普通化学实验“化学能驱动的非平衡态变色”，主要包括基于三溴乙酸引发的pH跳跃导致的甲基红变色反应，并利用pH计对这一过程的机制进行了探究。通过本实验，可以帮助学生理解热力学稳态、动力学控制的非平衡态和能量耗散的非平衡态；掌握缓冲溶液、pH指示剂的基本概念；以及巩固一些常用仪器的使用方法。","abstractInfoEn":"We have introduced a general chemistry experiment with the title of \"Chemical Fuel-Driven Non-Equilibrium Color Change\". This experiment mainly includes the pH jump-induced color change reaction of methyl red based on tribromoacetic acid, and the exploration of its mechanism using a pH meter. Through the practice of this experiment, students can understand the concepts of thermodynamic equilibrium, kinetically controlled non-equilibrium, and dissipative non-equilibrium states, master the basic concepts of buffer solutions and pH indicators, as well as consolidate the usage of common experimental instruments.","articleNo":"20250346","authorCnList":["叶亮宏"," 倪隽清"," 严仲毅"," 张展鸣"," 朱灿"," 孙默"],"authorEnList":["Lianghong Ye"," Junqing Ni"," Zhongyi Yan"," Zhanming Zhang"," Can Zhu"," Mo Sun"],"authorList":["叶亮宏"," 倪隽清"," 严仲毅"," 张展鸣"," 朱灿"," 孙默"],"authors":"叶亮宏, 倪隽清, 严仲毅, 张展鸣, 朱灿, 孙默","authorsCn":"叶亮宏, 倪隽清, 严仲毅, 张展鸣, 朱灿, 孙默","authorsEn":"Lianghong Ye, Junqing Ni, Zhongyi Yan, Zhanming Zhang, Can Zhu, Mo Sun","categoryName":"化学实验","categoryNameCn":"化学实验","categoryNameEn":"Chemistry Laboratory","citation":"叶亮宏, 倪隽清, 严仲毅, 张展鸣, 朱灿, 孙默. 化学能驱动的非平衡态变色. 大学化学, 2025, 40(3): 349-354. doi: 10.12461/PKU.DXHX202406109.","citationCn":"叶亮宏, 倪隽清, 严仲毅, 张展鸣, 朱灿, 孙默. 化学能驱动的非平衡态变色. 大学化学, 2025, 40(3): 349-354. doi: 10.12461/PKU.DXHX202406109.","citationEn":"叶亮宏, 倪隽清, 严仲毅, 张展鸣, 朱灿, 孙默. Chemical Fuel-Driven Non-Equilibrium Color Change. University Chemistry, 2025, 40(3): 349-354. doi: 10.12461/PKU.DXHX202406109.","doi":"10.12461/PKU.DXHX202406109","figContent":"","figList":[],"firstFig":"","fpage":"349","highCitedState":"","htmlCount":42,"htmlFile":"","id":"78f9ca9b-d0f5-4ce8-9847-52260cf4f53e","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"非平衡态化学, pH跳跃, 甲基红变色, 普通化学实验","keywordCn":"非平衡态化学, pH跳跃, 甲基红变色, 普通化学实验","keywordCnList":["非平衡态化学"," pH跳跃"," 甲基红变色"," 普通化学实验"],"keywordEn":"Non-equilibrium chemisty, pH jump, Color change of methyl red, General chemical experiment","keywordEnList":["Non-equilibrium chemisty"," pH jump"," Color change of methyl red"," General chemical experiment"],"keywordList":["非平衡态化学"," pH跳跃"," 甲基红变色"," 普通化学实验"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"354","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-10-08","recommendState":"","releaseState":"1","secCount":0,"title":"化学能驱动的非平衡态变色","titleCn":"化学能驱动的非平衡态变色","titleEn":"Chemical Fuel-Driven Non-Equilibrium Color Change","viewCount":340,"volume":"40","year":2025},{"abstractInfo":"该研究探讨化学实验教学改革，结合光能存储技术和信息加密技术，旨在提升学生实践能力、创新精神和问题解决能力。通过制备碳点-无机盐复合材料，使学生理解光能存储原理；设计信息加密实验，强化信息安全意识和环保理念。强调实验教学培养学生素质、团队合作，为化学教育改革提供新思路和实践案例。","abstractInfoCn":"该研究探讨化学实验教学改革，结合光能存储技术和信息加密技术，旨在提升学生实践能力、创新精神和问题解决能力。通过制备碳点-无机盐复合材料，使学生理解光能存储原理；设计信息加密实验，强化信息安全意识和环保理念。强调实验教学培养学生素质、团队合作，为化学教育改革提供新思路和实践案例。","abstractInfoEn":"This study investigates the reform of chemical experimental teaching by integrating light energy storage technology with information encryption technology, with the goal of enhancing students’ practical skills, innovative thinking, and problem-solving abilities. By preparing carbon dot-inorganic salt composite materials, students develop an understanding of the principles of light energy storage. Additionally, the design of information encryption experiments fosters awareness of information security and promotes environmental sustainability. This research highlights the crucial role of experimental teaching in cultivating students’ competencies and teamwork abilities, providing new perspectives and practical examples for the reform of chemical education.","articleNo":"20250347","authorCnList":["孔祥贵"," 史文颖"],"authorEnList":["Xianggui Kong"," Wenying Shi"],"authorList":["孔祥贵"," 史文颖"],"authors":"孔祥贵, 史文颖","authorsCn":"孔祥贵, 史文颖","authorsEn":"Xianggui Kong, Wenying Shi","categoryName":"化学实验","categoryNameCn":"化学实验","categoryNameEn":"Chemistry Laboratory","citation":"孔祥贵, 史文颖. 光学信息加密材料的综合化学实验设计. 大学化学, 2025, 40(3): 355-362. doi: 10.12461/PKU.DXHX202406067.","citationCn":"孔祥贵, 史文颖. 光学信息加密材料的综合化学实验设计. 大学化学, 2025, 40(3): 355-362. doi: 10.12461/PKU.DXHX202406067.","citationEn":"孔祥贵, 史文颖. Comprehensive Chemical Experimental Design of Optically Encrypted Materials. University Chemistry, 2025, 40(3): 355-362. doi: 10.12461/PKU.DXHX202406067.","doi":"10.12461/PKU.DXHX202406067","figContent":"","figList":[],"firstFig":"","fpage":"355","highCitedState":"","htmlCount":25,"htmlFile":"","id":"9d97bf6f-c949-42c7-82df-e1d6576f0977","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"综合化学实验, 教学模式改革, 光能存储, 信息加密技术","keywordCn":"综合化学实验, 教学模式改革, 光能存储, 信息加密技术","keywordCnList":["综合化学实验"," 教学模式改革"," 光能存储"," 信息加密技术"],"keywordEn":"Comprehensive chemical experiment, Teaching model reform, Light energy storage, Information encryption technology","keywordEnList":["Comprehensive chemical experiment"," Teaching model reform"," Light energy storage"," Information encryption technology"],"keywordList":["综合化学实验"," 教学模式改革"," 光能存储"," 信息加密技术"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"362","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-10-30","recommendState":"","releaseState":"1","secCount":0,"title":"光学信息加密材料的综合化学实验设计","titleCn":"光学信息加密材料的综合化学实验设计","titleEn":"Comprehensive Chemical Experimental Design of Optically Encrypted Materials","viewCount":305,"volume":"40","year":2025},{"abstractInfo":"结合计算化学，对现有的物理化学实验教材中的“偶极矩测定”实验进行拓展，通过势能曲线探究乙酸乙酯的可能结构，并将偶极矩计算与结构相联系，同时考虑不同条件对偶极矩计算结果的影响。实验能够从微观角度对宏观现象进行辨析，并帮助理解结构与性质之间的关系。整个实验坚持“教-学-评”一体化，实验设计与课程思政有机融合，通过案例分享、知识探究，可有效激发学习兴趣和热情，培养思辨的科学研究能力。","abstractInfoCn":"结合计算化学，对现有的物理化学实验教材中的“偶极矩测定”实验进行拓展，通过势能曲线探究乙酸乙酯的可能结构，并将偶极矩计算与结构相联系，同时考虑不同条件对偶极矩计算结果的影响。实验能够从微观角度对宏观现象进行辨析，并帮助理解结构与性质之间的关系。整个实验坚持“教-学-评”一体化，实验设计与课程思政有机融合，通过案例分享、知识探究，可有效激发学习兴趣和热情，培养思辨的科学研究能力。","abstractInfoEn":"This study integrates computational chemistry to expand the traditional dipole moment measurement experiment found in physical chemistry textbooks. The potential energy curve is used to investigate possible structures of ethyl acetate, and the dipole moment is linked to these structures. Additionally, the impact of various conditions on the dipole moment calculation is explored. This approach allows for a microscopic analysis of macroscopic phenomena, aiding in the understanding of the relationship between molecular structure and properties. The experiment is designed with an integrated teaching-learning-evaluation framework and aligns with the principles of curriculum-based ideological and political education. Through case studies and knowledge exploration, the experiment effectively stimulates students’ interest and fosters critical scientific research skills.","articleNo":"20250348","authorCnList":["刘柳斜"," 何婧"," 杜嘉丽"," 毛双"," 李强根"],"authorEnList":["Liuxie Liu"," Jing He"," Jiali Du"," Shuang Mao"," Qianggen Li"],"authorList":["刘柳斜"," 何婧"," 杜嘉丽"," 毛双"," 李强根"],"authors":"刘柳斜, 何婧, 杜嘉丽, 毛双, 李强根","authorsCn":"刘柳斜, 何婧, 杜嘉丽, 毛双, 李强根","authorsEn":"Liuxie Liu, Jing He, Jiali Du, Shuang Mao, Qianggen Li","categoryName":"化学实验","categoryNameCn":"化学实验","categoryNameEn":"Chemistry Laboratory","citation":"刘柳斜, 何婧, 杜嘉丽, 毛双, 李强根. 计算化学辅助偶极矩测定实验的拓展设计. 大学化学, 2025, 40(3): 363-370. doi: 10.12461/PKU.DXHX202407108.","citationCn":"刘柳斜, 何婧, 杜嘉丽, 毛双, 李强根. 计算化学辅助偶极矩测定实验的拓展设计. 大学化学, 2025, 40(3): 363-370. doi: 10.12461/PKU.DXHX202407108.","citationEn":"刘柳斜, 何婧, 杜嘉丽, 毛双, 李强根. Extension of Computational Chemical-Assisted Dipole Moment Measurement Experiment. University Chemistry, 2025, 40(3): 363-370. doi: 10.12461/PKU.DXHX202407108.","doi":"10.12461/PKU.DXHX202407108","figContent":"","figList":[],"firstFig":"","fpage":"363","highCitedState":"","htmlCount":40,"htmlFile":"","id":"f099b382-f285-40cb-bf04-d07609327cad","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"物理化学实验拓展, 构象搜索, 偶极矩, 课程思政, “教-学-评”一体化","keywordCn":"物理化学实验拓展, 构象搜索, 偶极矩, 课程思政, “教-学-评”一体化","keywordCnList":["物理化学实验拓展"," 构象搜索"," 偶极矩"," 课程思政"," “教-学-评”一体化"],"keywordEn":"Physical chemistry experiment extension, Conformation search, Dipole moment, Course ideological and political education, Integrated teaching-learning-evaluation","keywordEnList":["Physical chemistry experiment extension"," Conformation search"," Dipole moment"," Course ideological and political education"," Integrated teaching-learning-evaluation"],"keywordList":["物理化学实验拓展"," 构象搜索"," 偶极矩"," 课程思政"," “教-学-评”一体化"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"370","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-12-16","recommendState":"","releaseState":"1","secCount":0,"title":"计算化学辅助偶极矩测定实验的拓展设计","titleCn":"计算化学辅助偶极矩测定实验的拓展设计","titleEn":"Extension of Computational Chemical-Assisted Dipole Moment Measurement Experiment","viewCount":304,"volume":"40","year":2025},{"abstractInfo":"在追求培养高素质应用型人才的教育目标指引下，本文提出了一个综合性实验模块，该模块融合了高分子化学、生物医学工程和仪器分析等学科领域的基础知识与实验技能。本实验以磷酸钙作为凝胶化的钙源，通过精确调控氯化钙与磷酸钠溶液混合比例及过程，实现了磷酸钙颗粒在天然高分子海藻酸钠溶液中的均匀分散。这些颗粒在搅拌作用下缓慢释放钙离子，与海藻酸钠发生交联反应，从而形成粒径在微米范围内的海藻酸钙凝胶颗粒，并在此过程中实现对药物的高效包载。实验中运用了动态光散射技术来评估颗粒的粒径及分布，通过荧光分光光度法来分析其药物包载效率及释放行为。本实验方案立足于当前科研领域的热点，并采用了经过广泛验证的环保材料与方法，保证了实验的生态友好性。同时，该实验模型具有潜在的拓展性，可适用于其他响应型高分子及药物载体的研究。本实验设计旨在同步促进学生的基础实验技能与高级研究素养，通过在探索性学习环境中对学生进行指导，进一步激发和提升他们的创新思维和自主研究能力，从而培育出能够引领未来科研领域发展的创新型人才。","abstractInfoCn":"在追求培养高素质应用型人才的教育目标指引下，本文提出了一个综合性实验模块，该模块融合了高分子化学、生物医学工程和仪器分析等学科领域的基础知识与实验技能。本实验以磷酸钙作为凝胶化的钙源，通过精确调控氯化钙与磷酸钠溶液混合比例及过程，实现了磷酸钙颗粒在天然高分子海藻酸钠溶液中的均匀分散。这些颗粒在搅拌作用下缓慢释放钙离子，与海藻酸钠发生交联反应，从而形成粒径在微米范围内的海藻酸钙凝胶颗粒，并在此过程中实现对药物的高效包载。实验中运用了动态光散射技术来评估颗粒的粒径及分布，通过荧光分光光度法来分析其药物包载效率及释放行为。本实验方案立足于当前科研领域的热点，并采用了经过广泛验证的环保材料与方法，保证了实验的生态友好性。同时，该实验模型具有潜在的拓展性，可适用于其他响应型高分子及药物载体的研究。本实验设计旨在同步促进学生的基础实验技能与高级研究素养，通过在探索性学习环境中对学生进行指导，进一步激发和提升他们的创新思维和自主研究能力，从而培育出能够引领未来科研领域发展的创新型人才。","abstractInfoEn":"Guided by the educational objective of cultivating high-quality applied talents, this paper proposes a comprehensive experimental module that integrates fundamental knowledge and experimental skills from polymer chemistry, biomedical engineering, and instrumental analysis. In this experiment, calcium phosphate is employed as the calcium source for gelation. By precisely controlling the mixing ratio and process of calcium chloride and sodium phosphate solutions, calcium phosphate particles are uniformly dispersed in sodium alginate, a natural polymer. Under stirring, these particles gradually release calcium ions, which react with sodium alginate to form calcium alginate gel particles with micrometer-scale sizes, while achieving efficient drug encapsulation. Dynamic light scattering technique is employed to evaluate particle size and distribution, and fluorescence spectrophotometry is applied to analyze drug encapsulation efficiency and release behavior. This experimental design is based on current research hotspots and utilizes environmentally friendly materials and methods, ensuring its ecological friendliness. Moreover, the experimental model has potential expandability and can be applied to studies of other responsive polymers and drug carriers. The experiment is designed to simultaneously enhance students’ basic experimental skills and advanced research competence, fostering innovative thinking and independent research abilities. Through guidance in an exploratory learning environment, the module aims to nurture innovative talents capable of driving future scientific development","articleNo":"20250349","authorCnList":["杨文军"," 谭巧玲"," 谢文姣"," 潘晓玉"," 袁友永"],"authorEnList":["Wenjun Yang"," Qiaoling Tan"," Wenjiao Xie"," Xiaoyu Pan"," Youyong Yuan"],"authorList":["杨文军"," 谭巧玲"," 谢文姣"," 潘晓玉"," 袁友永"],"authors":"杨文军, 谭巧玲, 谢文姣, 潘晓玉, 袁友永","authorsCn":"杨文军, 谭巧玲, 谢文姣, 潘晓玉, 袁友永","authorsEn":"Wenjun Yang, Qiaoling Tan, Wenjiao Xie, Xiaoyu Pan, Youyong Yuan","categoryName":"化学实验","categoryNameCn":"化学实验","categoryNameEn":"Chemistry Laboratory","citation":"杨文军, 谭巧玲, 谢文姣, 潘晓玉, 袁友永. 海藻酸钙微米凝胶载药颗粒的构建及表征——高分子实验的新设计与教学实践. 大学化学, 2025, 40(3): 371-380. doi: 10.12461/PKU.DXHX202405150.","citationCn":"杨文军, 谭巧玲, 谢文姣, 潘晓玉, 袁友永. 海藻酸钙微米凝胶载药颗粒的构建及表征——高分子实验的新设计与教学实践. 大学化学, 2025, 40(3): 371-380. doi: 10.12461/PKU.DXHX202405150.","citationEn":"杨文军, 谭巧玲, 谢文姣, 潘晓玉, 袁友永. Construction and Characterization of Calcium Alginate Microparticle Drug Delivery System: A Novel Design and Teaching Practice in Polymer Experiments. University Chemistry, 2025, 40(3): 371-380. doi: 10.12461/PKU.DXHX202405150.","doi":"10.12461/PKU.DXHX202405150","figContent":"","figList":[],"firstFig":"","fpage":"371","highCitedState":"","htmlCount":40,"htmlFile":"","id":"889cf60f-560b-47f2-89fc-5c68b56e5bbf","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"海藻酸钙, 微米凝胶, 药物递送, 实验教学","keywordCn":"海藻酸钙, 微米凝胶, 药物递送, 实验教学","keywordCnList":["海藻酸钙"," 微米凝胶"," 药物递送"," 实验教学"],"keywordEn":"Calcium alginate, Microgel, Drug delivery, Experimental teaching","keywordEnList":["Calcium alginate"," Microgel"," Drug delivery"," Experimental teaching"],"keywordList":["海藻酸钙"," 微米凝胶"," 药物递送"," 实验教学"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"380","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2025-02-21","recommendState":"","releaseState":"1","secCount":0,"title":"海藻酸钙微米凝胶载药颗粒的构建及表征——高分子实验的新设计与教学实践","titleCn":"海藻酸钙微米凝胶载药颗粒的构建及表征——高分子实验的新设计与教学实践","titleEn":"Construction and Characterization of Calcium Alginate Microparticle Drug Delivery System: A Novel Design and Teaching Practice in Polymer Experiments","viewCount":292,"volume":"40","year":2025}],"师生笔谈":[{"abstractInfo":"高效液相色谱(HPLC)是重要的仪器分析方法之一，然而大学仪器分析课程对于其固定相仅是粗略讲解，不能使学生将vanDeemter方程理论知识与色谱柱固定相实际结构切实联系起来。本文介绍了一类新型核壳固定相，并从核壳型固定相的发展沿革、分离原理、结构优势几个方面分析了其教学应用。便于学生理解vanDeemter方程应用并激发学生的学习兴趣。","abstractInfoCn":"高效液相色谱(HPLC)是重要的仪器分析方法之一，然而大学仪器分析课程对于其固定相仅是粗略讲解，不能使学生将van Deemter方程理论知识与色谱柱固定相实际结构切实联系起来。本文介绍了一类新型核壳固定相，并从核壳型固定相的发展沿革、分离原理、结构优势几个方面分析了其教学应用。便于学生理解van Deemter方程应用并激发学生的学习兴趣。","abstractInfoEn":"High performance liquid chromatography (HPLC) is one of the important instrument analysis methods. However, in university-level instrumental analysis course, the stationary phase is often explained only briefly, which prevents students from effectively linking the theoretical concepts of the van Deemter equation with the practical structure of chromatographic stationary phases. This article introduces a new type of stationary phase—core-shell stationary phase—and analyzes its application from the development history, separation principle, and structural advantages. Not only does it facilitate students to understand the application of the van Deemter equation, but it can also stimulate their learning interest and exploratory spirit.","articleNo":"20250350","authorCnList":["边思名"," 罗斯杰"," 欧俊杰"],"authorEnList":["Siming Bian"," Sijie Luo"," Junjie Ou"],"authorList":["边思名"," 罗斯杰"," 欧俊杰"],"authors":"边思名, 罗斯杰, 欧俊杰","authorsCn":"边思名, 罗斯杰, 欧俊杰","authorsEn":"Siming Bian, Sijie Luo, Junjie Ou","categoryName":"师生笔谈","categoryNameCn":"师生笔谈","categoryNameEn":"Between Teacher and Student","citation":"边思名, 罗斯杰, 欧俊杰. van Deemter方程在仪器分析教学中的应用：新型核壳固定相. 大学化学, 2025, 40(3): 381-386. doi: 10.12461/PKU.DXHX202406087.","citationCn":"边思名, 罗斯杰, 欧俊杰. van Deemter方程在仪器分析教学中的应用：新型核壳固定相. 大学化学, 2025, 40(3): 381-386. doi: 10.12461/PKU.DXHX202406087.","citationEn":"边思名, 罗斯杰, 欧俊杰. Application of van Deemter Equation in Instrumental Analysis Teaching: A New Type of Core-Shell Stationary Phase. University Chemistry, 2025, 40(3): 381-386. doi: 10.12461/PKU.DXHX202406087.","doi":"10.12461/PKU.DXHX202406087","figContent":"","figList":[],"firstFig":"","fpage":"381","highCitedState":"","htmlCount":24,"htmlFile":"","id":"ee723d6c-ba2b-430b-82a0-5cb0131ae379","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"核壳固定相, 仪器分析, 高效液相色谱, van Deemter方程, 教学应用","keywordCn":"核壳固定相, 仪器分析, 高效液相色谱, van Deemter方程, 教学应用","keywordCnList":["核壳固定相"," 仪器分析"," 高效液相色谱"," van Deemter方程"," 教学应用"],"keywordEn":"Core-shell stationary phase, Instrumental analysis, High performance liquid chromatography, van Deemter equation, Pedagogical applications","keywordEnList":["Core-shell stationary phase"," Instrumental analysis"," High performance liquid chromatography"," van Deemter equation"," Pedagogical applications"],"keywordList":["核壳固定相"," 仪器分析"," 高效液相色谱"," van Deemter方程"," 教学应用"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"386","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-09-09","recommendState":"","releaseState":"1","secCount":0,"title":"van Deemter方程在仪器分析教学中的应用：新型核壳固定相","titleCn":"van Deemter方程在仪器分析教学中的应用：新型核壳固定相","titleEn":"Application of van Deemter Equation in Instrumental Analysis Teaching: A New Type of Core-Shell Stationary Phase","viewCount":290,"volume":"40","year":2025},{"abstractInfo":"学术界在表述环加成反应时，(m<\/i>+n<\/i>+…)和[m<\/i>+n<\/i>+…]环加成混用，不利于准确的学术交流。本文介绍了国际纯粹与应用化学联合会(IUPAC)规定的两种环加成反应表述方式，指明了它们的准确含义和使用环境。","abstractInfoCn":"学术界在表述环加成反应时，(m<\/i> + n<\/i> + …)和[m<\/i> + n<\/i> + …]环加成混用，不利于准确的学术交流。本文介绍了国际纯粹与应用化学联合会(IUPAC)规定的两种环加成反应表述方式，指明了它们的准确含义和使用环境。","abstractInfoEn":"The two systems of notations for cycloaddition reactions, namely (m<\/i> + n<\/i> + …) or [m<\/i> + n<\/i> + …], are misused in academic publications. This paper introduces the accurate IUPAC (International Union of Pure and Applied Chemistry) definitions of the two systems of notations, and points out the guidelines for accurately using the two systems for describing a cycloaddition reaction.","articleNo":"20250351","authorCnList":["杨占会"," 许家喜"],"authorEnList":["Zhanhui Yang"," Jiaxi Xu"],"authorList":["杨占会"," 许家喜"],"authors":"杨占会, 许家喜","authorsCn":"杨占会, 许家喜","authorsEn":"Zhanhui Yang, Jiaxi Xu","categoryName":"师生笔谈","categoryNameCn":"师生笔谈","categoryNameEn":"Between Teacher and Student","citation":"杨占会, 许家喜. (m<\/i>+n<\/i>+…)还是[m<\/i>+n<\/i>+…]环加成？. 大学化学, 2025, 40(3): 387-389. doi: 10.12461/PKU.DXHX202406032.","citationCn":"杨占会, 许家喜. (m<\/i>+n<\/i>+…)还是[m<\/i>+n<\/i>+…]环加成？. 大学化学, 2025, 40(3): 387-389. doi: 10.12461/PKU.DXHX202406032.","citationEn":"杨占会, 许家喜. (m<\/i>+n<\/i>+…) or [m<\/i>+n<\/i>+…]cycloaddition?. University Chemistry, 2025, 40(3): 387-389. doi: 10.12461/PKU.DXHX202406032.","doi":"10.12461/PKU.DXHX202406032","figContent":"","figList":[],"firstFig":"","fpage":"387","highCitedState":"","htmlCount":29,"htmlFile":"","id":"0aa9c4a7-83f3-4e5b-952b-2dfc3bd8db12","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"有机化学, 环加成反应, 原子个数, 电子个数, 高阶环加成","keywordCn":"有机化学, 环加成反应, 原子个数, 电子个数, 高阶环加成","keywordCnList":["有机化学"," 环加成反应"," 原子个数"," 电子个数"," 高阶环加成"],"keywordEn":"Organic chemistry, Cycloaddition reaction, Number of atoms, Number of electrons, Higher-order cycloaddition","keywordEnList":["Organic chemistry"," Cycloaddition reaction"," Number of atoms"," Number of electrons"," Higher-order cycloaddition"],"keywordList":["有机化学"," 环加成反应"," 原子个数"," 电子个数"," 高阶环加成"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"389","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-10-28","recommendState":"","releaseState":"1","secCount":0,"title":"(m<\/i>+n<\/i>+…)还是[m<\/i>+n<\/i>+…]环加成？","titleCn":"(m<\/i>+n<\/i>+…)还是[m<\/i>+n<\/i>+…]环加成？","titleEn":"(m<\/i>+n<\/i>+…) or [m<\/i>+n<\/i>+…]cycloaddition?","viewCount":300,"volume":"40","year":2025},{"abstractInfo":"本文从底层逻辑出发，基于平衡体系中的平衡表达式与基本定量关系式推导了滴定曲线反函数的通式，并基于此对滴定曲线的重要信息(包括化学计量点和滴定突跃范围)进行了简单讨论。","abstractInfoCn":"本文从底层逻辑出发，基于平衡体系中的平衡表达式与基本定量关系式推导了滴定曲线反函数的通式，并基于此对滴定曲线的重要信息(包括化学计量点和滴定突跃范围)进行了简单讨论。","abstractInfoEn":"In this paper, based on the underlying logic, the general formula of the inverse function of the titration curve is derived based on the equilibrium expression and the basic quantitative relationship in the equilibrium system. The important information of the titration curve, including the stoichiometric point and the range of titration jump, is briefly discussed.","articleNo":"20250352","authorCnList":["李娜"," 邵利民"],"authorEnList":["Na Li"," Limin Shao"],"authorList":["李娜"," 邵利民"],"authors":"李娜, 邵利民","authorsCn":"李娜, 邵利民","authorsEn":"Na Li, Limin Shao","categoryName":"师生笔谈","categoryNameCn":"师生笔谈","categoryNameEn":"Between Teacher and Student","citation":"李娜, 邵利民. 滴定曲线反函数通式推导. 大学化学, 2025, 40(3): 390-401. doi: 10.12461/PKU.DXHX202409134.","citationCn":"李娜, 邵利民. 滴定曲线反函数通式推导. 大学化学, 2025, 40(3): 390-401. doi: 10.12461/PKU.DXHX202409134.","citationEn":"李娜, 邵利民. Deduction of the General Formula of the Inverse Function of the Titration Curve. University Chemistry, 2025, 40(3): 390-401. doi: 10.12461/PKU.DXHX202409134.","doi":"10.12461/PKU.DXHX202409134","figContent":"","figList":[],"firstFig":"","fpage":"390","highCitedState":"","htmlCount":27,"htmlFile":"","id":"cdefc9a9-c4f6-4d76-9b97-7a2695837f7b","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"反函数, 滴定曲线, 物料平衡式, 通式, 酸碱滴定, 络合滴定, 氧化还原滴定, 沉淀滴定","keywordCn":"反函数, 滴定曲线, 物料平衡式, 通式, 酸碱滴定, 络合滴定, 氧化还原滴定, 沉淀滴定","keywordCnList":["反函数"," 滴定曲线"," 物料平衡式"," 通式"," 酸碱滴定"," 络合滴定"," 氧化还原滴定"," 沉淀滴定"],"keywordEn":"Inverse function, Titration curve, Mass-balance equation, General formula, Acid-base titration, Complexometric titration, Redox titration, Precipitation titration","keywordEnList":["Inverse function"," Titration curve"," Mass-balance equation"," General formula"," Acid-base titration"," Complexometric titration"," Redox titration"," Precipitation titration"],"keywordList":["反函数"," 滴定曲线"," 物料平衡式"," 通式"," 酸碱滴定"," 络合滴定"," 氧化还原滴定"," 沉淀滴定"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"401","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-11-21","recommendState":"","releaseState":"1","secCount":0,"title":"滴定曲线反函数通式推导","titleCn":"滴定曲线反函数通式推导","titleEn":"Deduction of the General Formula of the Inverse Function of the Titration Curve","viewCount":292,"volume":"40","year":2025}],"自学之友":[{"abstractInfo":"碳自由基是有机化学反应中的一类重要活性中间体，研究不同类型碳自由基的结构及稳定性对阐明有机反应机理及反应选择性具有重要意义。本文运用密度泛函理论，探讨了碳自由基的结构及稳定性，旨在帮助学生理解其结构特征及稳定性规律，并为理解相关反应提供坚实的理论基础。此外，我们还深入探讨了烷烃氯代反应的选择性，加强了学生对烷烃自由基取代反应的认识，使他们更全面地掌握这一主题。","abstractInfoCn":"碳自由基是有机化学反应中的一类重要活性中间体，研究不同类型碳自由基的结构及稳定性对阐明有机反应机理及反应选择性具有重要意义。本文运用密度泛函理论，探讨了碳自由基的结构及稳定性，旨在帮助学生理解其结构特征及稳定性规律，并为理解相关反应提供坚实的理论基础。此外，我们还深入探讨了烷烃氯代反应的选择性，加强了学生对烷烃自由基取代反应的认识，使他们更全面地掌握这一主题。","abstractInfoEn":"Carbon radicals are crucial reactive intermediates in organic chemistry. Investigating the structures and stabilities of various carbon radicals is essential for elucidating organic reaction mechanisms and understanding reaction selectivity. In this study, we utilize density functional theory (DFT) to examine the structural characteristics and stability of different alkyl radicals, providing a strong theoretical basis for comprehending related reactions. This research aims to facilitate students’ understanding of the structural features and stability trends of carbon radicals. Furthermore, we delve into the selectivity of alkane chlorination reactions, enhancing students’ comprehension of radical substitution reactions in alkanes and offering a more comprehensive understanding of this topic.","articleNo":"20250353","authorCnList":["卫柏同"," 郭今心"," 刘希功"," 朱荣秀"," 刘磊"],"authorEnList":["Baitong Wei"," Jinxin Guo"," Xigong Liu"," Rongxiu Zhu"," Lei Liu"],"authorList":["卫柏同"," 郭今心"," 刘希功"," 朱荣秀"," 刘磊"],"authors":"卫柏同, 郭今心, 刘希功, 朱荣秀, 刘磊","authorsCn":"卫柏同, 郭今心, 刘希功, 朱荣秀, 刘磊","authorsEn":"Baitong Wei, Jinxin Guo, Xigong Liu, Rongxiu Zhu, Lei Liu","categoryName":"自学之友","categoryNameCn":"自学之友","categoryNameEn":"Self Studies","citation":"卫柏同, 郭今心, 刘希功, 朱荣秀, 刘磊. 烃自由基结构、稳定性和烷烃氯代反应选择性的理论研究. 大学化学, 2025, 40(3): 402-407. doi: 10.12461/PKU.DXHX202406003.","citationCn":"卫柏同, 郭今心, 刘希功, 朱荣秀, 刘磊. 烃自由基结构、稳定性和烷烃氯代反应选择性的理论研究. 大学化学, 2025, 40(3): 402-407. doi: 10.12461/PKU.DXHX202406003.","citationEn":"卫柏同, 郭今心, 刘希功, 朱荣秀, 刘磊. Theoretical Study on the Structure, Stability of Hydrocarbon Free Radicals and Selectivity of Alkane Chlorination Reaction. University Chemistry, 2025, 40(3): 402-407. doi: 10.12461/PKU.DXHX202406003.","doi":"10.12461/PKU.DXHX202406003","figContent":"","figList":[],"firstFig":"","fpage":"402","highCitedState":"","htmlCount":102,"htmlFile":"","id":"8e2bb443-d378-455d-8c7c-c022261d48cb","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"自由基, 氯代, 反应选择性, 计算化学","keywordCn":"自由基, 氯代, 反应选择性, 计算化学","keywordCnList":["自由基"," 氯代"," 反应选择性"," 计算化学"],"keywordEn":"Free radicals, Chlorination, Reaction selectivity, Computation chemistry","keywordEnList":["Free radicals"," Chlorination"," Reaction selectivity"," Computation chemistry"],"keywordList":["自由基"," 氯代"," 反应选择性"," 计算化学"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"407","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-09-24","recommendState":"","releaseState":"1","secCount":0,"title":"烃自由基结构、稳定性和烷烃氯代反应选择性的理论研究","titleCn":"烃自由基结构、稳定性和烷烃氯代反应选择性的理论研究","titleEn":"Theoretical Study on the Structure, Stability of Hydrocarbon Free Radicals and Selectivity of Alkane Chlorination Reaction","viewCount":402,"volume":"40","year":2025},{"abstractInfo":"有质量微观粒子的“波粒二象性”和“量子化”等是初学量子化学过程中必须理解但又难以理解的基本概念。本文以电子的能量方程和动量算符出发讨论微观粒子的波粒二象性、运动空间的限域化和能量的量子化，推理得出限域导致量子化的结论。","abstractInfoCn":"有质量微观粒子的“波粒二象性”和“量子化”等是初学量子化学过程中必须理解但又难以理解的基本概念。本文以电子的能量方程和动量算符出发讨论微观粒子的波粒二象性、运动空间的限域化和能量的量子化，推理得出限域导致量子化的结论。","abstractInfoEn":"“Wave-particle duality” and “quantization” of microscopic particles with mass are fundamental concepts but challenging for beginners learning quantum chemistry. The wave-particle duality, space-confinement of motion and quantization of energy of microscopic particles are discussed based on the energy equation and momentum operator in the present work. A conclusion that confinement leads to quantization of microscopic particles is reached.","articleNo":"20250354","authorCnList":["杨翠翠"," 商波"," 陈效华"," 田维全"],"authorEnList":["Cuicui Yang"," Bo Shang"," Xiaohua Chen"," Weiquan Tian"],"authorList":["杨翠翠"," 商波"," 陈效华"," 田维全"],"authors":"杨翠翠, 商波, 陈效华, 田维全","authorsCn":"杨翠翠, 商波, 陈效华, 田维全","authorsEn":"Cuicui Yang, Bo Shang, Xiaohua Chen, Weiquan Tian","categoryName":"自学之友","categoryNameCn":"自学之友","categoryNameEn":"Self Studies","citation":"杨翠翠, 商波, 陈效华, 田维全. 从经典力学出发理解微观粒子的波粒二象性和量子化. 大学化学, 2025, 40(3): 408-414. doi: 10.12461/PKU.DXHX202407066.","citationCn":"杨翠翠, 商波, 陈效华, 田维全. 从经典力学出发理解微观粒子的波粒二象性和量子化. 大学化学, 2025, 40(3): 408-414. doi: 10.12461/PKU.DXHX202407066.","citationEn":"杨翠翠, 商波, 陈效华, 田维全. Understanding the Wave-Particle Duality and Quantization of Confined Particles Starting from Classic Mechanics. University Chemistry, 2025, 40(3): 408-414. doi: 10.12461/PKU.DXHX202407066.","doi":"10.12461/PKU.DXHX202407066","figContent":"","figList":[],"firstFig":"","fpage":"408","highCitedState":"","htmlCount":55,"htmlFile":"","id":"25e72991-6857-44fd-bac4-25565bb69018","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"微观粒子, 能量方程, 波粒二象性, 动量算符, 势场作用, 运动量子化","keywordCn":"微观粒子, 能量方程, 波粒二象性, 动量算符, 势场作用, 运动量子化","keywordCnList":["微观粒子"," 能量方程"," 波粒二象性"," 动量算符"," 势场作用"," 运动量子化"],"keywordEn":"Microscopic particles, Energy equation, Wave-particle duality, Momentum operator, Potential field interaction, Quantization of motion","keywordEnList":["Microscopic particles"," Energy equation"," Wave-particle duality"," Momentum operator"," Potential field interaction"," Quantization of motion"],"keywordList":["微观粒子"," 能量方程"," 波粒二象性"," 动量算符"," 势场作用"," 运动量子化"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"414","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-12-20","recommendState":"","releaseState":"1","secCount":0,"title":"从经典力学出发理解微观粒子的波粒二象性和量子化","titleCn":"从经典力学出发理解微观粒子的波粒二象性和量子化","titleEn":"Understanding the Wave-Particle Duality and Quantization of Confined Particles Starting from Classic Mechanics","viewCount":340,"volume":"40","year":2025},{"abstractInfo":"基于跃迁偶极矩阵元的基本公式，澄清了结构化学教材中关于原子光谱选律的几个疑惑问题，讨论了双原子分子转动和振动光谱、多原子分子红外光谱与拉曼光谱、紫外-可见电子光谱及圆二色谱选律的具体表述形式，并给出了相关等价判据。同时对多种光谱选律的含义与合理性进行了阐释。","abstractInfoCn":"基于跃迁偶极矩阵元的基本公式，澄清了结构化学教材中关于原子光谱选律的几个疑惑问题，讨论了双原子分子转动和振动光谱、多原子分子红外光谱与拉曼光谱、紫外-可见电子光谱及圆二色谱选律的具体表述形式，并给出了相关等价判据。同时对多种光谱选律的含义与合理性进行了阐释。","abstractInfoEn":"This study clarifies several ambiguities regarding the selection rules of atomic spectra found in structural chemistry textbooks, based on the fundamental formula of dipole matrix elements. It discusses the specific expressions for the spectroscopy of diatomic molecular rotation and vibration, as well as the infrared and Raman spectra of polyatomic molecules, ultraviolet-visible electronic spectroscopy, and circular dichroism spectroscopy. Relevant equivalence criteria are also provided. Additionally, the meanings and rationality of various spectroscopic selection rules are elucidated.","articleNo":"20250355","authorCnList":["王文亮"," 王渭娜"," 冯丽霞"," 魏南"," 王素凡"," 盛天"," 周涛"],"authorEnList":["Wenliang Wang"," Weina Wang"," Lixia Feng"," Nan Wei"," Sufan Wang"," Tian Sheng"," Tao Zhou"],"authorList":["王文亮"," 王渭娜"," 冯丽霞"," 魏南"," 王素凡"," 盛天"," 周涛"],"authors":"王文亮, 王渭娜, 冯丽霞, 魏南, 王素凡, 盛天, 周涛","authorsCn":"王文亮, 王渭娜, 冯丽霞, 魏南, 王素凡, 盛天, 周涛","authorsEn":"Wenliang Wang, Weina Wang, Lixia Feng, Nan Wei, Sufan Wang, Tian Sheng, Tao Zhou","categoryName":"自学之友","categoryNameCn":"自学之友","categoryNameEn":"Self Studies","citation":"王文亮, 王渭娜, 冯丽霞, 魏南, 王素凡, 盛天, 周涛. 几种光谱选择规律的证明与阐释. 大学化学, 2025, 40(3): 415-424. doi: 10.12461/PKU.DXHX202408063.","citationCn":"王文亮, 王渭娜, 冯丽霞, 魏南, 王素凡, 盛天, 周涛. 几种光谱选择规律的证明与阐释. 大学化学, 2025, 40(3): 415-424. doi: 10.12461/PKU.DXHX202408063.","citationEn":"王文亮, 王渭娜, 冯丽霞, 魏南, 王素凡, 盛天, 周涛. Proof and Interpretation of Severe Spectroscopic Selection Rules. University Chemistry, 2025, 40(3): 415-424. doi: 10.12461/PKU.DXHX202408063.","doi":"10.12461/PKU.DXHX202408063","figContent":"","figList":[],"firstFig":"","fpage":"415","highCitedState":"","htmlCount":52,"htmlFile":"","id":"63e25cac-13ed-4508-a4ae-d56b81068cac","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"电偶极, 极化偶极, 原子光谱, 分子光谱, 光谱选律","keywordCn":"电偶极, 极化偶极, 原子光谱, 分子光谱, 光谱选律","keywordCnList":["电偶极"," 极化偶极"," 原子光谱"," 分子光谱"," 光谱选律"],"keywordEn":"Electric dipole, Polarized dipole, Atomic spectroscopy, Molecular spectroscopy, Spectroscopic selection rules","keywordEnList":["Electric dipole"," Polarized dipole"," Atomic spectroscopy"," Molecular spectroscopy"," Spectroscopic selection rules"],"keywordList":["电偶极"," 极化偶极"," 原子光谱"," 分子光谱"," 光谱选律"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"424","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-12-26","recommendState":"","releaseState":"1","secCount":0,"title":"几种光谱选择规律的证明与阐释","titleCn":"几种光谱选择规律的证明与阐释","titleEn":"Proof and Interpretation of Severe Spectroscopic Selection Rules","viewCount":320,"volume":"40","year":2025}]}