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Computers in Organic Chemistry

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Abstract

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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Acknowledgements

I am grateful to Dr Garima Jindal, Prof. Santanu Mukherjee and the students of my group (all from IISc) for their comments on reading a draft of this article.

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  1. Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore, 560 012, India

    Jayashree Nagesh

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Correspondence to Jayashree Nagesh.

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Jayashree Nagesh is a Ramanujan Faculty Fellow at the Solid State and Structural Chemistry Unit, Indian Institute of Science, Bengaluru. Her research interests include aggregate photophysics, singlet fission, photoprotection and noncovalent interactions in biological systems and developing fragment-based methods for photophysical problems.

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Nagesh, J. Computers in Organic Chemistry. Reson 28, 255–277 (2023). https://doi.org/10.1007/s12045-023-1547-y

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