Inverse molecular design and parameter optimization with Hückel theory using automatic differentiation

Semiempirical quantum chemistry has recently seen a renaissance with applications in high-throughput virtual screening and machine learning. The simplest semiempirical model still in widespread use in chemistry is Hückel's π-electron molecular orbital theory. In this work, we implemented a Hück...

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Bibliographic Details

Published in:	The Journal of chemical physics Vol. 158; no. 10; p. 104801
Main Authors:	Vargas-Hernández, Rodrigo A, Jorner, Kjell, Pollice, Robert, Aspuru-Guzik, Alán
Format:	Journal Article
Language:	English
Published:	United States 14.03.2023
ISSN:	1089-7690, 1089-7690
Online Access:	Get more information
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