Ab initio Calculation and Energy Partition of the Potential Barrier to Internal Rotation in Ethane

Xingyuan Lu ,  Yutao Yao ,  Junjing Gu ,  Peifeng Su . 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

Yu'ang Liu ,  Yuechao Wu ,  Junyu Huang ,  Tao Wang ,  Xiaohong Liu ,  Tianying Yan . Computation of Absolute Electrode Potential of Standard Hydrogen Electrode Using Ab Initio Method. University Chemistry, 2025, 40(3): 215-222. doi: 10.12461/PKU.DXHX202407112

Jiaxi Xu ,  Yuan Ma . Influence of Hyperconjugation on the Stability and Stable Conformation of Ethane, Hydrazine, and Hydrogen Peroxide. University Chemistry, 2024, 39(11): 374-377. doi: 10.3866/PKU.DXHX202402049

Ruming Yuan ,  Pingping Wu ,  Laiying Zhang ,  Xiaoming Xu ,  Gang Fu . Patriotic Devotion, Upholding Integrity and Innovation, Wholeheartedly Nurturing the New: The Ideological and Political Design of the Experiment on Determining the Thermodynamic Functions of Chemical Reactions by Electromotive Force Method. University Chemistry, 2024, 39(4): 125-132. doi: 10.3866/PKU.DXHX202311057

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

Yu Dai ,  Xueting Sun ,  Haoyu Wu ,  Naizhu Li ,  Guoe Cheng ,  Xiaojin Zhang ,  Fan Xia . Determination of the Michaelis Constant for Gold Nanozyme-Catalyzed Decomposition of Hydrogen Peroxide. University Chemistry, 2025, 40(5): 351-356. doi: 10.12461/PKU.DXHX202407052

Jia Huo ,  Jia Li ,  Yongjun Li ,  Yuzhi Wang . Ideological and Political Design of Physical Chemistry Teaching: Chemical Potential of Any Component in an Ideal-Dilute Solution. University Chemistry, 2024, 39(2): 14-20. doi: 10.3866/PKU.DXHX202307075

Huasen Lu , Shixu Song , Qisen Jia , Guangbo Liu , Luhua Jiang . Advances in Cu₂O-based Photocathodes for Photoelectrochemical Water Splitting. Acta Physico-Chimica Sinica, 2024, 40(2): 2304035-0. doi: 10.3866/PKU.WHXB202304035

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

Chunguang Rong ,  Miaojun Xu ,  Xingde Xiang ,  Song Liu . 化学热力学熵变计算的教学探讨. University Chemistry, 2025, 40(8): 323-329. doi: 10.12461/PKU.DXHX202409146

Shijie Ren , Mingze Gao , Rui-Ting Gao , Lei Wang . Bimetallic Oxyhydroxide Cocatalyst Derived from CoFe MOF for Stable Solar Water Splitting. Acta Physico-Chimica Sinica, 2024, 40(7): 2307040-0. doi: 10.3866/PKU.WHXB202307040

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

Jia Zhou . Design and Practice of a Comprehensive Computational Chemistry Experiment Based on High-Throughput Computation and Machine Learning. University Chemistry, 2025, 40(9): 69-75. doi: 10.12461/PKU.DXHX202411067

Zhao Lu , Hu Lv , Qinzhuang Liu , Zhongliao Wang . Modulating NH₂ Lewis Basicity in CTF-NH₂ through Donor-Acceptor Groups for Optimizing Photocatalytic Water Splitting. Acta Physico-Chimica Sinica, 2024, 40(12): 2405005-0. doi: 10.3866/PKU.WHXB202405005

Heng Zhang . Determination of All Rate Constants in the Enzyme Catalyzed Reactions Based on Michaelis-Menten Mechanism. University Chemistry, 2024, 39(4): 395-400. doi: 10.3866/PKU.DXHX202310047

Zhenming Xu ,  Mingbo Zheng ,  Zhenhui Liu ,  Duo Chen ,  Qingsheng Liu . Experimental Design of Project-Driven Teaching in Computational Materials Science: First-Principles Calculations of the LiFePO₄ Cathode Material for Lithium-Ion Batteries. University Chemistry, 2024, 39(4): 140-148. doi: 10.3866/PKU.DXHX202307022