A graph-based network for predicting chemical reaction pathways in solid-state materials synthesis

Predictive computational approaches are fundamental to accelerating solid-state inorganic synthesis. This work demonstrates a computational tractable approach constructed from available thermochemistry data and based on a graph-based network model for predicting solid-state inorganic reaction pathwa...

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Autores principales:	Matthew J. McDermott, Shyam S. Dwaraknath, Kristin A. Persson
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/38056a546c614468a2aed7df9ba8906d
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spelling	oai:doaj.org-article:38056a546c614468a2aed7df9ba8906d2021-12-02T14:47:29ZA graph-based network for predicting chemical reaction pathways in solid-state materials synthesis10.1038/s41467-021-23339-x2041-1723https://doaj.org/article/38056a546c614468a2aed7df9ba8906d2021-05-01T00:00:00Zhttps://doi.org/10.1038/s41467-021-23339-xhttps://doaj.org/toc/2041-1723Predictive computational approaches are fundamental to accelerating solid-state inorganic synthesis. This work demonstrates a computational tractable approach constructed from available thermochemistry data and based on a graph-based network model for predicting solid-state inorganic reaction pathways.Matthew J. McDermottShyam S. DwaraknathKristin A. PerssonNature PortfolioarticleScienceQENNature Communications, Vol 12, Iss 1, Pp 1-12 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Matthew J. McDermott Shyam S. Dwaraknath Kristin A. Persson A graph-based network for predicting chemical reaction pathways in solid-state materials synthesis
description	Predictive computational approaches are fundamental to accelerating solid-state inorganic synthesis. This work demonstrates a computational tractable approach constructed from available thermochemistry data and based on a graph-based network model for predicting solid-state inorganic reaction pathways.
format	article
author	Matthew J. McDermott Shyam S. Dwaraknath Kristin A. Persson
author_facet	Matthew J. McDermott Shyam S. Dwaraknath Kristin A. Persson
author_sort	Matthew J. McDermott
title	A graph-based network for predicting chemical reaction pathways in solid-state materials synthesis
title_short	A graph-based network for predicting chemical reaction pathways in solid-state materials synthesis
title_full	A graph-based network for predicting chemical reaction pathways in solid-state materials synthesis
title_fullStr	A graph-based network for predicting chemical reaction pathways in solid-state materials synthesis
title_full_unstemmed	A graph-based network for predicting chemical reaction pathways in solid-state materials synthesis
title_sort	graph-based network for predicting chemical reaction pathways in solid-state materials synthesis
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/38056a546c614468a2aed7df9ba8906d
work_keys_str_mv	AT matthewjmcdermott agraphbasednetworkforpredictingchemicalreactionpathwaysinsolidstatematerialssynthesis AT shyamsdwaraknath agraphbasednetworkforpredictingchemicalreactionpathwaysinsolidstatematerialssynthesis AT kristinapersson agraphbasednetworkforpredictingchemicalreactionpathwaysinsolidstatematerialssynthesis AT matthewjmcdermott graphbasednetworkforpredictingchemicalreactionpathwaysinsolidstatematerialssynthesis AT shyamsdwaraknath graphbasednetworkforpredictingchemicalreactionpathwaysinsolidstatematerialssynthesis AT kristinapersson graphbasednetworkforpredictingchemicalreactionpathwaysinsolidstatematerialssynthesis
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A graph-based network for predicting chemical reaction pathways in solid-state materials synthesis

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