AutoMeKin2021: An open-source program for automated reaction discovery.

E, Martínez-Núñez; GL, Barnes; DR, Glowacki; S, Kopec; D, Peláez; A, Rodríguez; R, Rodríguez-Fernández; RJ, Shannon; JJP, Stewart; PG, Tahoces; SA, Vazquez

doi:10.1002/jcc.26734

Public

AutoMeKin2021: An open-source program for automated reaction discovery.

Shared by NobleBlocks on Aug 13, 2021 • 12:00 AM UTC

Authors:

Martínez-Núñez E

Barnes GL

Glowacki DR

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 se...

Subject

Kinetics

Graph theory

Reaction Mechanisms

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