Martínez‐Núñez, E, Barnes, GL, Glowacki, DR et al. (8 more authors) (2021) AutoMeKin2021 : An open‐source program for automated reaction discovery. Journal of Computational Chemistry, 42 (28). pp. 2036-2048. ISSN 0192-8651
Abstract
AutoMeKin2021 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/AutoMeKin
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2021 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LCC 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 made. |
Keywords: | Graph theory; kinetics; MD simulations; reaction mechanisms |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemistry (Leeds) > Physical Chemistry (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 02 Jun 2023 11:15 |
Last Modified: | 02 Jun 2023 11:15 |
Published Version: | http://dx.doi.org/10.1002/jcc.26734 |
Status: | Published |
Publisher: | Wiley |
Identification Number: | 10.1002/jcc.26734 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:199439 |