期刊
MOLECULES
卷 23, 期 12, 页码 -出版社
MDPI
DOI: 10.3390/molecules23123156
关键词
automated algorithm; molecular dynamics; graph theory; statistical rate theory; kinetics simulations
资金
- Conselleria de Cultura, Educacion e Ordenacion Universitaria, Xunta de Galicia [ED431C 2017/17]
- Ministerio de Economia y Competitividad of Spain [CTQ2014-58617-R]
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.
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