A Trajectory-Based Method to Explore Reaction Mechanisms
AbstractThe 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
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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.
Vázquez SA, Otero XL, Martinez-Nunez E. A Trajectory-Based Method to Explore Reaction Mechanisms. Molecules. 2018; 23(12):3156.Chicago/Turabian Style
Vázquez, Saulo A.; Otero, Xose L.; Martinez-Nunez, Emilio. 2018. "A Trajectory-Based Method to Explore Reaction Mechanisms." Molecules 23, no. 12: 3156.
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