Review
Version 3
Preserved in Portico This version is not peer-reviewed
A Trajectory-Based Method to Explore Reaction Mechanisms
Version 1
: Received: 27 October 2018 / Approved: 29 October 2018 / Online: 29 October 2018 (04:56:16 CET)
Version 2 : Received: 23 November 2018 / Approved: 26 November 2018 / Online: 26 November 2018 (05:05:03 CET)
Version 3 : Received: 29 November 2018 / Approved: 2 December 2018 / Online: 2 December 2018 (09:39:19 CET)
Version 2 : Received: 23 November 2018 / Approved: 26 November 2018 / Online: 26 November 2018 (05:05:03 CET)
Version 3 : Received: 29 November 2018 / Approved: 2 December 2018 / Online: 2 December 2018 (09:39:19 CET)
A peer-reviewed article of this Preprint also exists.
Vázquez, S.A.; Otero, X.L.; Martinez-Nunez, E. A Trajectory-Based Method to Explore Reaction Mechanisms. Molecules 2018, 23, 3156. Vázquez, S.A.; Otero, X.L.; Martinez-Nunez, E. A Trajectory-Based Method to Explore Reaction Mechanisms. Molecules 2018, 23, 3156.
Abstract
The tsscds method, 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.
Keywords
automated algorithm; molecular dynamics; graph theory; statistical rate theory; kinetics simulations
Subject
Chemistry and Materials Science, Theoretical Chemistry
Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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