Yaqin Zheng ,  Lian Zhuo ,  Meng Li ,  Chunying Rong . 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

Huiying Xu ,  Minghui Liang ,  Zhi Zhou ,  Hui Gao ,  Wei Yi . 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

Yanan Jiang ,  Yuchen Ma . Brief Discussion on the Electronic Exchange Interaction in Quantum Chemistry Computations. University Chemistry, 2025, 40(3): 10-15. doi: 10.12461/PKU.DXHX202402058

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

Jiabo Huang ,  Quanxin Li ,  Zhongyan Cao ,  Li Dang ,  Shaofei Ni . Elucidating the Mechanism of Beckmann Rearrangement Reaction Using Quantum Chemical Calculations. University Chemistry, 2025, 40(3): 153-159. doi: 10.12461/PKU.DXHX202405172

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

Lihui Ou , Zhancheng Liu , Dai-Huo Liu , Zhi Zhang . Cl-adsorbed Cu(111)/H₂O interface selectively realizes electrochemical CO₂ reduction towards C₂H₄ product: Mechanistic understanding. Chinese Chemical Letters, 2026, 37(2): 111920-. doi: 10.1016/j.cclet.2025.111920

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

Dongju Zhang ,  Rongxiu Zhu . Construction of Ideological and Political Education in Quantum Chemistry Course: Several Teaching Cases to Reveal the Universal Connection of Things. University Chemistry, 2024, 39(7): 272-277. doi: 10.3866/PKU.DXHX202311032

Hualin Jiang , Wenxi Ye , Huitao Zhen , Xubiao Luo , Vyacheslav Fominski , Long Ye , Pinghua Chen . Novel 3D-on-2D g-C₃N₄/AgI._x._y heterojunction photocatalyst for simultaneous and stoichiometric production of H₂ and H₂O₂ from water splitting under visible light. Chinese Chemical Letters, 2025, 36(2): 109984-. doi: 10.1016/j.cclet.2024.109984

Feifan Zhao , Feiyan Xu , Jiaguo Yu . Interfacial stabilization of alkali metal oxides on carbon spheres for high-performance CO₂ chemisorption. Acta Physico-Chimica Sinica, 2026, 42(5): 100234-0. doi: 10.1016/j.actphy.2025.100234

Xinyu Yin , Haiyang Shi , Yu Wang , Xuefei Wang , Ping Wang , Huogen Yu . Spontaneously Improved Adsorption of H₂O and Its Intermediates on Electron-Deficient Mn^(3+δ)+ for Efficient Photocatalytic H₂O₂ Production. Acta Physico-Chimica Sinica, 2024, 40(10): 2312007-0. doi: 10.3866/PKU.WHXB202312007

Peipei Sun , Jinyuan Zhang , Yanhua Song , Zhao Mo , Zhigang Chen , Hui Xu . Built-in Electric Fields Enhancing Photocarrier Separation and H₂ Evolution. Acta Physico-Chimica Sinica, 2024, 40(11): 2311001-0. doi: 10.3866/PKU.WHXB202311001

Jiying Liu ,  Zehua Li ,  Wenjing Zhang ,  Donghui Wei . Molecular Orbital and Nucleus-Independent Chemical Shift Calculations for C₆H₆ and B₁₂H₁₂^2-: A Computational Chemistry Experiment. University Chemistry, 2025, 40(3): 186-192. doi: 10.12461/PKU.DXHX202406085

Yubang Li ,  Xixi Hu ,  Daiqian Xie . The microscopic formation mechanism of O + H2 products from photodissociation of H2O. Chinese Journal of Structural Chemistry, 2024, 43(5): 100274-100274. doi: 10.1016/j.cjsc.2024.100274

Chengxin Chen , Hongfei Shi , Xiaoyan Cai , Liang Mao , Zhe Chen . Enhanced bifunctional photocatalytic performances for H₂ evolution and HCHO elimination with an S-scheme CoWO₄/CdIn₂S₄ heterojunction. Acta Physico-Chimica Sinica, 2025, 41(12): 100155-0. doi: 10.1016/j.actphy.2025.100155

Yanyan Zhao , Zhen Wu , Yong Zhang , Bicheng Zhu , Jianjun Zhang . Enhancing photocatalytic H₂O₂ production via dual optimization of charge separation and O₂ adsorption in Au-decorated S-vacancy-rich CdIn₂S₄. Acta Physico-Chimica Sinica, 2025, 41(11): 100142-0. doi: 10.1016/j.actphy.2025.100142

Yong Shu ,  Xing Chen ,  Sai Duan ,  Rongzhen Liao . How to Determine the Equilibrium Bond Distance of Homonuclear Diatomic Molecules: A Case Study of H₂. University Chemistry, 2024, 39(7): 386-393. doi: 10.3866/PKU.DXHX202310102

Xiaoxuan Yu ,  Wukun Liu . Practice of Ideological and Political Education in Medicinal Chemistry for Pharmacy Administration Major: A Case Study on the Discovery of Cisplatin’s Anticancer Function. University Chemistry, 2025, 40(4): 408-414. doi: 10.12461/PKU.DXHX202405200

Yang Yang ,  Yan-Xin Chen ,  Ao-Sheng She ,  Hao-Yan Shi ,  Wen Chen ,  Wei Wang ,  Hai-Long Wang ,  Ke-Xian Li ,  Yi-Hu Pu ,  Wei-Hua Yang ,  Xiu-Mei Lin ,  Can-Zhong Lu . Nickel phosphide modified TiO2 nanotube arrays for efficient PEC water splitting H2 generation. Chinese Journal of Structural Chemistry, 2025, 44(7): 100623-100623. doi: 10.1016/j.cjsc.2025.100623