研究型计算化学实验改革与实施  

Teaching Reforms and Practices on Research-Oriented Computational Chemistry Experiment

作　　者：袁汝明[1] 傅强 傅钢[1] Ruming Yuan;Qiang Fu;Gang Fu(College of Chemistry and Chemical Engineering,Xiamen University,Xiamen 361005,Fujian Province,P.R.China;Library of Xiamen University,Xiamen 361005,Fujian Province,P.R.China)

机构地区：[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

出　　处：《大学化学》2020年第9期141-147,共7页University Chemistry

基　　金：国家基础科学人才培养基金项目(J1310024)。

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。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.

关 键 词：研究型实验 密度泛函计算 有机反应机理 

分 类 号：G64[文化科学—高等教育学] O6[文化科学—教育学]