RT Journal Article
T1 AutoMeKin2021: an open-source program for automated reaction discovery
A1 Martínez Núñez, Emilio
A1 Ryan Glowacki, David
A1 Barnes, George
A1 Kopec, Sabine
A1 Peláez, Daniel
A1 Rodríguez López, Aurelio
A1 Rodríguez Fernández, Roberto
A1 Shannon, Robin
A1 Stewart, James
A1 García Tahoces, Pablo
A1 Vázquez Rodríguez, Saulo Ángel
K1 Graph theory
K1 Kinetics
K1 MD simulations
K1 Reaction mechanisms
AB 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
PB Wiley
YR 2021
FD 2021
LK http://hdl.handle.net/10347/29128
UL http://hdl.handle.net/10347/29128
LA eng
NO J Comput Chem. 2021;42:2036–2048. https://doi.org/10.1002/jcc.26734
NO This 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. 1763652
DS Minerva
RD 24 abr 2026