Computers in Organic Chemistry

被引:0
|
作者
Jayashree Nagesh
机构
[1] Indian Institute of Science,Solid State and Structural Chemistry Unit
来源
Resonance | 2023年 / 28卷
关键词
Organic chemistry; computational chemistry; potential energy surface; chemical reaction; reaction rates; quantum chemistry; electronic Schrödinger equation; Born—Oppenheimer approximation;
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学科分类号
摘要
Until about a decade or so, till the fast-paced development and usage of computers, organic chemistry students often chose experimental projects during an internship. Presently, there are software packages that solve quantum chemical equations and present the possibility of a ‘black-box’ type of approach to getting exposed to computational organic chemistry. Encouraging as this may seem, Indian university students can find the entry to and an understanding of computational chemistry daunting due to a lack of exposure to research. This article attempts to bridge the gap for such students by providing a gentle introduction to the field of quantum chemistry.
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页码:255 / 277
页数:22
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