大学化学 >> 2026, Vol. 41 >> Issue (6): 204-210.doi: 10.12461/PKU.DXHX202503098

所属专题： 化学“101计划”案例

专题 上一篇    

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

袁汝明, 张来英, 傅钢, 任斌   

  1. 厦门大学化学化工学院, 化学国家级实验教学示范中心(厦门大学), 福建 厦门 361005
  • 收稿日期:2025-03-26 录用日期:2025-05-22 发布日期:2026-06-18
  • 通讯作者: 袁汝明 E-mail:yuanrm@xmu.edu.cn Ruming Yuan
  • 基金资助:
    教育部化学“101计划”——化学测量学实验课程建设项目；教育部第三批虚拟教研室建设试点——“101计划”化学测量学实验课程虚拟教研室；基础学科拔尖学生培养计划研究课题(20232024)

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

Ruming Yuan, Laiying Zhang, Gang Fu, Bin Ren   

  1. 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

PDF

135

赞

摘要： 深入探讨了计算化学实验模块在化学“101计划”化学测量学实验中的设计思路及实施目标。该模块精心设计了涵盖分子体系模拟、周期性体系模拟及分子动力学模拟三大类的12个实验项目，采用由浅入深、循序渐进的教学模式，引导学生从简单分子结构优化和能量计算入手，逐步到复杂体系的反应路径预测、材料性能模拟及生物大分子相互作用分析等高级技能。实验内容不仅注重理论与实际操作的紧密结合，还强调多学科交叉融合，与电子光谱、振动光谱、先进表征技术和物理化学测量等实验模块形成有效关联。该模块的引入不仅丰富了化学测量学实验课程的内容，还能显著提升学生的科研素养和创新能力，对推动化学“101计划”实验教学改革具有重要意义。

关键词: 计算化学, 理论模拟, 多学科交叉, 创新能力

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