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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

Qi Liang ,  Xinxin Wang ,  Xinmiao Zhao ,  Mohan Yu ,  Yue Sun . 电子圆二色谱结合量子化学计算的氨基酸手性解析——介绍一个计算化学综合实验. University Chemistry, 2026, 41(5): 380-390. doi: 10.12461/PKU.DXHX202511096

Xiaochun Ke ,  Wei Zhong ,  Zhongliao Wang ,  Jinfeng Zhang ,  Kai Dai . 异质结工程调控Mo₂C MXene助剂上H*的吸附亲和力以实现高效光催化产氢. Acta Physico-Chimica Sinica, 2026, 42(11): 100372-. doi: 10.1016/j.actphy.2026.100372

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

Jianyun Li , Lifei Zou , Jianwei Cao , Zhaohui Shi , Zhiwei Liu , Lirong Zhang , Jiyang Li , Xin Liu , Yunling Liu . A unique two-fold interpenetrated zeolite-like metal–organic framework with SOD topology for one-step C₂H₄ purification from ternary mixtures. Chinese Chemical Letters, 2026, 37(8): 111189-. doi: 10.1016/j.cclet.2025.111189

Yilin Cui ,  Zhongfu Li ,  Weikun Zhang ,  Yu Gao ,  Zhichao Dong ,  Conghua Liu . Sulfur vacancies boosting C₂H₄ selectivity of 2D/2D In_2.77S₄/CuInS₂ S-scheme heterojunction for CO₂ photoreduction. Acta Physico-Chimica Sinica, 2026, 42(7): 100274-. doi: 10.1016/j.actphy.2026.100274

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

Cuijuan Xuan ,  Jie Wang ,  Li Yin ,  Xiuling Xu ,  Fengyu Du ,  Lubin Xu ,  Liangyu Gong . Construction and practice of a “dual-perspective three-dimensional” experimental teaching model enabled by AI-quantum chemistry synergy in the context of new agricultural science. University Chemistry, 2026, 41(7): 67-75. doi: 10.12461/PKU.DXHX202506031

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

Weixia Wang ,  Yongji Zhang ,  Fei Zhao ,  Libo Wang ,  Fanpeng Meng ,  Shuchao Qin ,  Jinsheng Zhao . Engineering π-delocalized network in fused-thiophene based polymers/g-C3N4 S-scheme heterojunctions for photocatalytic H2 evolution. Chinese Journal of Structural Chemistry, 2026, 45(3): 100833-100833. doi: 10.1016/j.cjsc.2025.100833

Bin Liu . Teaching case design of chemistry “101 Plan” syntheticchemistry experiment course: taking the experiment of preparation of platinum nanocatalyst supported on carbon and determination of its electrochemical catalytic performance of methanol oxidation as an example. University Chemistry, 2026, 41(6): 125-135. doi: 10.12461/PKU.DXHX202506043

Xueting Liu , Wei Li , Zheng Liu , Yuemin Wang , Rui Xiong , Pengfei Fang , Chunxu Pan , Jianhong Wei . Interfacial engineering of ZnIn₂S₄@AgBiS₂ high-low heterojunction for boosted photocatalytic H₂ evolution. Chinese Chemical Letters, 2026, 37(9): 111457-. doi: 10.1016/j.cclet.2025.111457

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