Preprint Review Version 2 This version is not peer-reviewed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)

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.

Journal reference: Molecules 2018, 23, 3156
DOI: 10.3390/molecules23123156

Abstract

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

Supplementary and Associated Material

Subject Areas

automated algorithm; molecular dynamics; graph theory; statistical rate theory; kinetics simulations

Comments (0)

We encourage comments and feedback from a broad range of readers. See criteria for comments and our diversity statement.

Leave a public comment
Send a private comment to the author(s)
Views 0
Downloads 0
Comments 0
Metrics 0


×
Alerts
Notify me about updates to this article or when a peer-reviewed version is published.