大学化学 >> 2020, Vol. 35 >> Issue (9): 141-147.doi: 10.3866/PKU.DXHX201910023

所属专题： 厦门大学化学学科百年华诞

化学实验 上一篇    下一篇

研究型计算化学实验改革与实施

袁汝明1,*(), 傅强2, 傅钢1   

  1. 1 厦门大学化学化工学院, 福建 厦门 361005
    2 厦门大学图书馆, 福建 厦门 361005
  • 收稿日期:2019-10-14 录用日期:2020-02-14 发布日期:2020-02-21
  • 通讯作者: 袁汝明 E-mail:yuanrm@xmu.edu.cn
  • 基金资助:
    国家基础科学人才培养基金项目(J1310024)

Teaching Reforms and Practices on Research-Oriented Computational Chemistry Experiment

Ruming Yuan1,*(), Qiang Fu2, Gang Fu1   

  1. 1 College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, Fujian Province, P. R. China
    2 Library of Xiamen University, Xiamen 361005, Fujian Province, P. R. China
  • Received:2019-10-14 Accepted:2020-02-14 Published:2020-02-21
  • Contact: Ruming Yuan E-mail:yuanrm@xmu.edu.cn

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摘要：

针对目前的计算化学实验进行改革，在不知晓实验结果的前提下，通过学生自主查阅文献，设计机理，计算验证，数据分析，并得出结论，从而充分发挥学生的主观能动性和创新性，使其将所学的理论知识加以综合运用来解决实际问题。该实验是为拔尖班学生独立开设的课程，有助于本科研究型人才的培养。

关键词: 研究型实验, 密度泛函计算, 有机反应机理

Abstract:

Herein, we proposed a research-oriented computational chemistry experiment. During the experiment, students should design by-themselves the computational experiment through literature research, mechanism assumption, computational verification and data analysis. The course integration of fundamental knowledge and practical ability provided a good base to inspire the activity and creativity of the students. This experiment was set up for the realization of the target of cultivating research type talents.

Key words: Research-oriented experiment, DFT calculation, Organic reaction mechanism

MSC2000: 

  • G64