Pingping Zhu ,  Yongjun Xie ,  Yuanping Yi ,  Yu Huang ,  Qiang Zhou ,  Shiyan Xiao ,  Haiyang Yang ,  Pingsheng He . Excavation and Extraction of Ideological and Political Elements for the Virtual Simulation Experiments at Molecular Level: Taking the Project “the Simulation and Computation of Conformation, Morphology and Dimensions of Polymer Chains” as an Example. University Chemistry, 2024, 39(2): 83-88. doi: 10.3866/PKU.DXHX202309063

Ronghao Zhao ,  Yifan Liang ,  Mengyao Shi ,  Rongxiu Zhu ,  Dongju Zhang . Investigation into the Mechanism and Migratory Aptitude of Typical Pinacol Rearrangement Reactions: A Research-Oriented Computational Chemistry Experiment. University Chemistry, 2024, 39(4): 305-313. doi: 10.3866/PKU.DXHX202309101

Ling Fan ,  Meili Pang ,  Yeyun Zhang ,  Yanmei Wang ,  Zhenfeng Shang . Quantum Chemistry Calculation Research on the Diels-Alder Reaction of Anthracene and Maleic Anhydride: Introduction to a Computational Chemistry Experiment. University Chemistry, 2024, 39(4): 133-139. doi: 10.3866/PKU.DXHX202309024

Tingbo Wang ,  Yao Luo ,  Bingyan Hu ,  Ruiyuan Liu ,  Jing Miao ,  Huizhe Lu . Quantitative Computational Study on the Claisen Rearrangement Reaction of Allyl Phenyl Ethers: An Introduction to a Computational Chemistry Experiment. University Chemistry, 2024, 39(11): 278-285. doi: 10.12461/PKU.DXHX202403082

Yaping Li ,  Sai An ,  Aiqing Cao ,  Shilong Li ,  Ming Lei . 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

Cunling Ye ,  Xitong Zhao ,  Hongfang Wang ,  Zhike Wang . A Formula for the Calculation of Complex Concentrations Arising from Side Reactions and Its Applications. University Chemistry, 2024, 39(4): 382-386. doi: 10.3866/PKU.DXHX202310043

Tiejun Su . The Construction and Application of the Calculation Formula for Endpoint Error in Precipitation Titration: A Case Study of the Mohr Method. University Chemistry, 2024, 39(11): 384-387. doi: 10.12461/PKU.DXHX202402039

Aili Feng ,  Xin Lu ,  Peng Liu ,  Dongju Zhang . 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

Jie ZHAO , Sen LIU , Qikang YIN , Xiaoqing LU , Zhaojie WANG . Theoretical calculation of selective adsorption and separation of CO₂ by alkali metal modified naphthalene/naphthalenediyne. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 515-522. doi: 10.11862/CJIC.20230385

Wenkai Chen ,  Yunjia Shen ,  Xiangmeng Kong ,  Yanli Zeng . 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

Jin CHANG . Supercapacitor performance and first-principles calculation study of Co-doping Ni(OH)₂. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1697-1707. doi: 10.11862/CJIC.20240108

Fei Xie ,  Chengcheng Yuan ,  Haiyan Tan ,  Alireza Z. Moshfegh ,  Bicheng Zhu ,  Jiaguo Yu . d带中心调控过渡金属单原子负载COF吸附O₂的理论计算研究. Acta Physico-Chimica Sinica, 2024, 40(11): 2407013-. doi: 10.3866/PKU.WHXB202407013

Zhenming Xu ,  Yibo Wang ,  Zhenhui Liu ,  Duo Chen ,  Mingbo Zheng ,  Laifa Shen . 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

Jie ZHAO , Huili ZHANG , Xiaoqing LU , Zhaojie WANG . Theoretical calculations of CO₂ capture and separation by functional groups modified 2D covalent organic framework. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 275-283. doi: 10.11862/CJIC.20240213

Huan Zhang ,  Linyu Pu ,  Wei Wang ,  Yatang Dai ,  Xu Huang . Curriculum Development and Blended Teaching Practice in the Graduate Course on Elemental Inorganic Chemistry. University Chemistry, 2024, 39(6): 166-173. doi: 10.3866/PKU.DXHX202402010

Hua Hou ,  Baoshan Wang . Course Ideology and Politics Education in Theoretical and Computational Chemistry. University Chemistry, 2024, 39(2): 307-313. doi: 10.3866/PKU.DXHX202309045

Qian Huang ,  Zhaowei Li ,  Jianing Zhao ,  Ao Yu . Quantum Chemical Calculations Reveal the Details Below the Experimental Phenomenon. University Chemistry, 2024, 39(3): 395-400. doi: 10.3866/PKU.DXHX202309018

Xianfei Chen ,  Wentao Zhang ,  Haiying Du . Experimental Design of Computational Materials Science Based on Scientific Research Cases. University Chemistry, 2025, 40(3): 52-61. doi: 10.3866/PKU.DXHX202403112

Liuxie Liu ,  Jing He ,  Jiali Du ,  Shuang Mao ,  Qianggen Li . Extension of Computational Chemical-Assisted Dipole Moment Measurement Experiment. University Chemistry, 2025, 40(3): 363-370. doi: 10.12461/PKU.DXHX202407108

Xueli Mu ,  Lingli Han ,  Tao Liu . 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