AutoMeKin2021: an open-source program for automated reaction discovery

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dc.contributor.affiliationUniversidade de Santiago de Compostela. Departamento de Electrónica e Computacióngl
dc.contributor.affiliationUniversidade de Santiago de Compostela. Departamento de Química Físicagl
dc.contributor.authorMartínez Núñez, Emilio
dc.contributor.authorRyan Glowacki, David
dc.contributor.authorBarnes, George
dc.contributor.authorKopec, Sabine
dc.contributor.authorPeláez, Daniel
dc.contributor.authorRodríguez López, Aurelio
dc.contributor.authorRodríguez Fernández, Roberto
dc.contributor.authorShannon, Robin
dc.contributor.authorStewart, James
dc.contributor.authorGarcía Tahoces, Pablo
dc.contributor.authorVázquez Rodríguez, Saulo Ángel
dc.date.accessioned2022-08-23T12:36:31Z
dc.date.available2022-08-23T12:36:31Z
dc.date.issued2021
dc.description.abstractAutoMeKin2021 is an updated version of tsscds2018, a program for the automated discovery of reaction mechanisms (J. Comput. Chem. 2018, 39, 1922). This release features a number of new capabilities: rare-event molecular dynamics simulations to enhance reaction discovery, extension of the original search algorithm to study van der Waals complexes, use of chemical knowledge, a new search algorithm based on bond-order time series analysis, statistics of the chemical reaction networks, a web application to submit jobs, and other features. The source code, manual, installation instructions and the website link are available at: https://rxnkin.usc.es/index.php/AutoMeKingl
dc.description.peerreviewedSIgl
dc.description.sponsorshipThis work was partially supported by the Ministerio de Ciencia e Innovacion (Grant # PID2019-107307RB-I00). G. L. B. gratefully acknowledges support from the National Science Foundation under grant No. 1763652gl
dc.identifier.citationJ Comput Chem. 2021;42:2036–2048. https://doi.org/10.1002/jcc.26734gl
dc.identifier.doi10.1002/jcc.26734
dc.identifier.essn1096-987X
dc.identifier.urihttp://hdl.handle.net/10347/29128
dc.language.isoenggl
dc.publisherWileygl
dc.relation.projectIDinfo:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-107307RB-I00/ES/SIMULACION DE BIOCOMBUSTIBLES Y ADITIVOS DE GASOLINAgl
dc.relation.publisherversionhttps://doi.org/10.1002/jcc.26734gl
dc.rights© 2021 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC. This is an open access article under the terms of the Creative Commons Attribution-NonCommercial-NoDerivs License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non-commercial and no modifications or adaptations are madegl
dc.rights.accessRightsopen accessgl
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subjectGraph theorygl
dc.subjectKineticsgl
dc.subjectMD simulationsgl
dc.subjectReaction mechanismsgl
dc.titleAutoMeKin2021: an open-source program for automated reaction discoverygl
dc.typejournal articlegl
dc.type.hasVersionVoRgl
dspace.entity.typePublication
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relation.isAuthorOfPublication64b61b32-0acf-4977-a258-56bb34b766f8
relation.isAuthorOfPublicationa4dd7d81-2508-4f4b-8371-7f478e60a08f
relation.isAuthorOfPublication.latestForDiscovery05dd0c72-93c9-4813-a85c-dbd7ae83f9b2

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