A Trajectory-Based Method to Explore Reaction Mechanisms.
Saulo A VázquezXose L OteroEmilio Martínez-NúñezPublished in: Molecules (Basel, Switzerland) (2018)
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.
Keyphrases
- molecular dynamics
- mass spectrometry
- density functional theory
- endothelial cells
- randomized controlled trial
- mental health
- optical coherence tomography
- electron transfer
- liquid chromatography
- particulate matter
- magnetic resonance imaging
- machine learning
- gas chromatography
- convolutional neural network
- aqueous solution
- magnetic resonance
- ms ms
- simultaneous determination
- neural network
- air pollution