化学“101计划”化学测量学实验中计算化学实验模块的设计与实施探讨

doi:10.12461/PKU.DXHX202503098

University Chemistry ›› 2026, Vol. 41 ›› Issue (6): 204-210.doi: 10.12461/PKU.DXHX202503098

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Refining and implementing a computational chemistry module in the chemistry “101 Plan” for chemistry measurement experiments

Ruming Yuan, Laiying Zhang, Gang Fu, Bin Ren

National Demonstration Center for Experimental Chemistry Education (Xiamen University), College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, Fujian Province, China

Received:2025-03-26 Accepted:2025-05-22 Published:2026-06-18
Contact: Ruming Yuan E-mail:yuanrm@xmu.edu.cn

Abstract

Abstract: This paper presents the structured integration of a computational chemistry module into the Chemistry “101 Plan” experimental curriculum, aimed at enhancing undergraduate competence in chemical measurement. The module comprises twelve experimental projects, covering molecular systems, periodic structures, and molecular dynamics simulations. A progressive pedagogy is employed, guiding students from fundamental structure optimizations to advanced simulations such as reaction pathway analysis, materials property predictions, and biomolecular interactions. The module fosters interdisciplinary connections with spectroscopy and physical chemistry experiments, promoting theory-practice integration. Overall, this initiative provides a scalable framework to cultivate students’ research proficiency and innovation in computational science within experimental chemistry education.

Key words: Computational chemistry, Computational simulation, Multidisciplinary integration, Innovation capacity

Ruming Yuan, Laiying Zhang, Gang Fu, Bin Ren. Refining and implementing a computational chemistry module in the chemistry “101 Plan” for chemistry measurement experiments[J].University Chemistry, 2026, 41(6): 204-210.

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Refining and implementing a computational chemistry module in the chemistry “101 Plan” for chemistry measurement experiments

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