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Molecules 2018, 23(12), 3156; https://doi.org/10.3390/molecules23123156

A Trajectory-Based Method to Explore Reaction Mechanisms

1
Departamento de Química Física, Facultade de Química, Campus Vida, Universidade de Santiago de Compostela, 15782 Santiago de Compostela, Spain
2
Unidade de Bioestadística, Facultade de Medicina, Universidade de Santiago de Compostela, 15782 Santiago de Compostela, Spain
*
Author to whom correspondence should be addressed.
Academic Editor: Maxim L. Kuznetsov
Received: 27 October 2018 / Revised: 23 November 2018 / Accepted: 29 November 2018 / Published: 30 November 2018
(This article belongs to the Special Issue Theoretical Investigations of Reaction Mechanisms)
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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. View Full-Text
Keywords: automated algorithm; molecular dynamics; graph theory; statistical rate theory; kinetics simulations automated algorithm; molecular dynamics; graph theory; statistical rate theory; kinetics simulations
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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 (CC BY 4.0).
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Vázquez, S.A.; Otero, X.L.; Martinez-Nunez, E. A Trajectory-Based Method to Explore Reaction Mechanisms. Molecules 2018, 23, 3156.

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