Next Article in Journal
The Prebiotic Activity of Simulated Gastric and Intestinal Digesta of Polysaccharides from the Hericium erinaceus
Next Article in Special Issue
First-Principles Study of the Reaction between Fluorinated Graphene and Ethylenediamine
Previous Article in Journal
GC-MS Characterization of Volatile Flavor Compounds in Stinky Tofu Brine by Optimization of Headspace Solid-Phase Microextraction Conditions
Previous Article in Special Issue
Reaction between Indazole and Pd-Bound Isocyanides—A Theoretical Mechanistic Study
Open AccessReview

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

Graphical abstract

MDPI and ACS Style

Vázquez, S.A.; Otero, X.L.; Martinez-Nunez, E. A Trajectory-Based Method to Explore Reaction Mechanisms. Molecules 2018, 23, 3156.

Show more citation formats Show less citations formats
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Back to TopTop