: Received: 27 October 2018 / Approved: 29 October 2018 / Online: 29 October 2018 (04:56:16 CET)
: Received: 23 November 2018 / Approved: 26 November 2018 / Online: 26 November 2018 (05:05:03 CET)
: Received: 29 November 2018 / Approved: 2 December 2018 / Online: 2 December 2018 (09:39:19 CET)
Vázquez, S.A.; Otero, X.L.; Martinez-Nunez, E. A Trajectory-Based Method to Explore Reaction Mechanisms. Molecules2018, 23, 3156.
Vázquez, S.A.; Otero, X.L.; Martinez-Nunez, E. A Trajectory-Based Method to Explore Reaction Mechanisms. Molecules 2018, 23, 3156.
The method tsscds, recently developed in our group, discovers chemical reaction mechanisms with minimal human intervention. It employs accelerated molecular dynamics, spectral graph theory, statistical rate theory and stochastic simulations to uncover chemical reaction paths and to solve the kinetics at the experimental conditions. In the present review, its application to solve mechanistic/kinetics problems in different research areas will be presented. Examples will be given of reactions involved in photodissociation dynamics, mass spectrometry, combustion chemistry and organometallic catalysis. Some planned improvements will also be described. The source code can be downloaded from: http://forge.cesga.es/wiki/g/tsscds/HomePage
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