Comparison of computational chemistry methods for the discovery of quinone-based electroactive compounds for energy storage

Abstract High-throughput computational screening (HTCS) is a powerful approach for the rational and time-efficient design of electroactive compounds. The effectiveness of HTCS is dependent on accuracy and speed at which the performance descriptors can be estimated for possibly millions of candidate...

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Autores principales:	Qi Zhang, Abhishek Khetan, Süleyman Er
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2020
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/e6495e5138c94c3f9d3f6985a59aa787
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spelling	oai:doaj.org-article:e6495e5138c94c3f9d3f6985a59aa7872021-12-02T13:58:17ZComparison of computational chemistry methods for the discovery of quinone-based electroactive compounds for energy storage10.1038/s41598-020-79153-w2045-2322https://doaj.org/article/e6495e5138c94c3f9d3f6985a59aa7872020-12-01T00:00:00Zhttps://doi.org/10.1038/s41598-020-79153-whttps://doaj.org/toc/2045-2322Abstract High-throughput computational screening (HTCS) is a powerful approach for the rational and time-efficient design of electroactive compounds. The effectiveness of HTCS is dependent on accuracy and speed at which the performance descriptors can be estimated for possibly millions of candidate compounds. Here, a systematic evaluation of computational methods, including force field (FF), semi-empirical quantum mechanics (SEQM), density functional based tight binding (DFTB), and density functional theory (DFT), is performed on the basis of their accuracy in predicting the redox potentials of redox-active organic compounds. Geometry optimizations at low-level theories followed by single point energy (SPE) DFT calculations that include an implicit solvation model are found to offer equipollent accuracy as the high-level DFT methods, albeit at significantly lower computational costs. Effects of implicit solvation on molecular geometries and SPEs, and their overall effects on the prediction accuracy of redox potentials are analyzed in view of computational cost versus prediction accuracy, which outlines the best choice of methods corresponding to a desired level of accuracy. The modular computational approach is applicable for accelerating the virtual studies on functional quinones and the respective discovery of candidate compounds for energy storage.Qi ZhangAbhishek KhetanSüleyman ErNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 10, Iss 1, Pp 1-13 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Qi Zhang Abhishek Khetan Süleyman Er Comparison of computational chemistry methods for the discovery of quinone-based electroactive compounds for energy storage
description	Abstract High-throughput computational screening (HTCS) is a powerful approach for the rational and time-efficient design of electroactive compounds. The effectiveness of HTCS is dependent on accuracy and speed at which the performance descriptors can be estimated for possibly millions of candidate compounds. Here, a systematic evaluation of computational methods, including force field (FF), semi-empirical quantum mechanics (SEQM), density functional based tight binding (DFTB), and density functional theory (DFT), is performed on the basis of their accuracy in predicting the redox potentials of redox-active organic compounds. Geometry optimizations at low-level theories followed by single point energy (SPE) DFT calculations that include an implicit solvation model are found to offer equipollent accuracy as the high-level DFT methods, albeit at significantly lower computational costs. Effects of implicit solvation on molecular geometries and SPEs, and their overall effects on the prediction accuracy of redox potentials are analyzed in view of computational cost versus prediction accuracy, which outlines the best choice of methods corresponding to a desired level of accuracy. The modular computational approach is applicable for accelerating the virtual studies on functional quinones and the respective discovery of candidate compounds for energy storage.
format	article
author	Qi Zhang Abhishek Khetan Süleyman Er
author_facet	Qi Zhang Abhishek Khetan Süleyman Er
author_sort	Qi Zhang
title	Comparison of computational chemistry methods for the discovery of quinone-based electroactive compounds for energy storage
title_short	Comparison of computational chemistry methods for the discovery of quinone-based electroactive compounds for energy storage
title_full	Comparison of computational chemistry methods for the discovery of quinone-based electroactive compounds for energy storage
title_fullStr	Comparison of computational chemistry methods for the discovery of quinone-based electroactive compounds for energy storage
title_full_unstemmed	Comparison of computational chemistry methods for the discovery of quinone-based electroactive compounds for energy storage
title_sort	comparison of computational chemistry methods for the discovery of quinone-based electroactive compounds for energy storage
publisher	Nature Portfolio
publishDate	2020
url	https://doaj.org/article/e6495e5138c94c3f9d3f6985a59aa787
work_keys_str_mv	AT qizhang comparisonofcomputationalchemistrymethodsforthediscoveryofquinonebasedelectroactivecompoundsforenergystorage AT abhishekkhetan comparisonofcomputationalchemistrymethodsforthediscoveryofquinonebasedelectroactivecompoundsforenergystorage AT suleymaner comparisonofcomputationalchemistrymethodsforthediscoveryofquinonebasedelectroactivecompoundsforenergystorage
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Comparison of computational chemistry methods for the discovery of quinone-based electroactive compounds for energy storage

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