研究型计算化学实验改革与实施

doi:10.3866/PKU.DXHX201910023

Abstract

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

Ruming Yuan, Qiang Fu, Gang Fu. Teaching Reforms and Practices on Research-Oriented Computational Chemistry Experiment[J].University Chemistry, 2020, 35(9): 141-147.

单元	具体内容	学时
1	讲解实验原理和要求	1
2	学生在老师讲解指导下熟悉各种计算程序	2
3	查阅文献，师生讨论分析选择合理课题	3
4	设计反应机理(大部分工作在课外完成)，课堂内讨论	4
5	各类反应物、过渡态以及中间体分子结构模型的构建以及相应的计算，师生实时讨论计算过程中碰到的问题(可以在课后有时间的情况下通过远程提交计算任务)	22
6	数据处理后，组织学生课堂内讨论	4

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Teaching Reforms and Practices on Research-Oriented Computational Chemistry Experiment

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