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Computers in Organic Chemistry

Nagesh, J (2023) Computers in Organic Chemistry. In: Resonance, 28 (2). 255 – 277.

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Official URL: https://10.1007/s12045-023-1547-y


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. © 2023, Indian Academy of Sciences.

Item Type: Journal Article
Publication: Resonance
Publisher: Springer
Additional Information: The copyright of this article belongs to Springer.
Keywords: Born—Oppenheimer approximation; chemical reaction; computational chemistry; electronic Schrödinger equation; Organic chemistry; potential energy surface; quantum chemistry; reaction rates
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 14 Mar 2023 05:44
Last Modified: 14 Mar 2023 05:44
URI: https://eprints.iisc.ac.in/id/eprint/80948

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