Practical Computational Chemistry Course for a Comprehensive Understanding of Organic, Inorganic, and Physical Chemistry: From Molecular Interactions to Chemical Reactions br

被引：8

作者：

Kuroki, Nahoko ^{[1
]}

Mochizuki, Yuji ^{[2
,3
,4
]}

Mori, Hirotoshi ^{[1
]}

机构：

[1] Chuo Univ, Fac Sci & Engn, Dept Appl Chem, Tokyo 1128551, Japan

[2] Rikkyo Univ, Fac Sci, Res Ctr Smart Mol, Tokyo 1718501, Japan

[3] Rikkyo Univ, Dept Chem, Tokyo 1718501, Japan

[4] Univ Tokyo, Inst Ind Sci, Tokyo 1538505, Japan

来源：

JOURNAL OF CHEMICAL EDUCATION | 2023年

关键词：

Upper-Division Undergraduate; Physical Chemistry; Computational Chemistry; Computer-Based Learning; Internet; Web-Based Learning; ENERGY DECOMPOSITION ANALYSIS; DENSITY-FUNCTIONAL THEORY; DIRECTIONALITY; HALOGEN; ATTRACTION; COMPLEXES; EXCHANGE; SPECTRA; ORIGIN;

D O I：

10.1021/acs.jchemed.2c00837

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In all fields of chemistry, it has become essential to use quantum chemical calculations and machine learning for explaining and predicting chemical phenomena. However, it is challenging to apply textbook knowledge to practical research. In this study, we developed teaching material based on computational chemistry to promote the integration of knowledge from all fields of chemistry, including organic, inorganic, and physical chemistry, to bridge the gap between classroom learning and chemistry research. This experimental material, which comprehensively covers weak intermolecular interactions and chemical reactions, is expected to help students conduct purposeful research activities after being assigned to a laboratory.

引用

页码：647 / 654

页数：8

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