AutoMeKin2021 An open-source program for automated reaction discovery

AutoMeKin2021 : An open-source program for automated reaction discovery

© 2021 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 42(2021), 28 vom: 30. Okt., Seite 2036-2048
1. Verfasser: Martínez-Núñez, Emilio (VerfasserIn)
Weitere Verfasser: Barnes, George L, Glowacki, David R, Kopec, Sabine, Peláez, Daniel, Rodríguez, Aurelio, Rodríguez-Fernández, Roberto, Shannon, Robin J, Stewart, James J P, Tahoces, Pablo G, Vazquez, Saulo A
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2021
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, Non-U.S. Gov't Research Support, U.S. Gov't, Non-P.H.S. MD simulations graph theory kinetics reaction mechanisms
Beschreibung
Zusammenfassung:© 2021 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.
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
Beschreibung:Date Completed 24.11.2021
Date Revised 24.11.2021
published: Print-Electronic
Citation Status PubMed-not-MEDLINE
ISSN:1096-987X
DOI:10.1002/jcc.26734