Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost

Bond dissociation enthalpies are key quantities in determining chemical reactivity, their computations with quantum mechanical methods being highly demanding. Here the authors develop a machine learning approach to calculate accurate dissociation enthalpies for organic molecules with sub-second comp...

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Autores principales:	Peter C. St. John, Yanfei Guan, Yeonjoon Kim, Seonah Kim, Robert S. Paton
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2020
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/964aa89eb79f42c7a32be1f33359d400
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spelling	oai:doaj.org-article:964aa89eb79f42c7a32be1f33359d4002021-12-02T17:02:20ZPrediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost10.1038/s41467-020-16201-z2041-1723https://doaj.org/article/964aa89eb79f42c7a32be1f33359d4002020-05-01T00:00:00Zhttps://doi.org/10.1038/s41467-020-16201-zhttps://doaj.org/toc/2041-1723Bond dissociation enthalpies are key quantities in determining chemical reactivity, their computations with quantum mechanical methods being highly demanding. Here the authors develop a machine learning approach to calculate accurate dissociation enthalpies for organic molecules with sub-second computational cost.Peter C. St. JohnYanfei GuanYeonjoon KimSeonah KimRobert S. PatonNature PortfolioarticleScienceQENNature Communications, Vol 11, Iss 1, Pp 1-12 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Peter C. St. John Yanfei Guan Yeonjoon Kim Seonah Kim Robert S. Paton Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost
description	Bond dissociation enthalpies are key quantities in determining chemical reactivity, their computations with quantum mechanical methods being highly demanding. Here the authors develop a machine learning approach to calculate accurate dissociation enthalpies for organic molecules with sub-second computational cost.
format	article
author	Peter C. St. John Yanfei Guan Yeonjoon Kim Seonah Kim Robert S. Paton
author_facet	Peter C. St. John Yanfei Guan Yeonjoon Kim Seonah Kim Robert S. Paton
author_sort	Peter C. St. John
title	Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost
title_short	Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost
title_full	Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost
title_fullStr	Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost
title_full_unstemmed	Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost
title_sort	prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost
publisher	Nature Portfolio
publishDate	2020
url	https://doaj.org/article/964aa89eb79f42c7a32be1f33359d400
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Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost

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