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Newer page: | version 35 | Last edited on 15 March 2018 16:05 | by Emilio Martinez Nuñez | Revert |
Older page: | version 34 | Last edited on 15 March 2018 16:05 | by Emilio Martinez Nuñez | Revert |
version 35
Transition State Search Using Chemical Dynamics Simulations |
This program discovers reaction mechanisms and solves the kinetics in an automated fashion. TS guess structures are obtained from accelerated trajectory simulations, and minima/products from the IRC. Finally, the kinetics is solved using KMC
Main developer:
Emilio Martínez-Núñez
Departamento de Química Física, Facultade de Química
Avda. das Ciencias s/n
15782 Santiago de Compostela, SPAIN
emilio.nunez@usc.es
With contributions from:
George L. Barnes
Aurelio Rodríguez
Roberto Rodríguez-Fernández
James J. P. Stewart
Saulo A. Vázquez
Method described here: Publication 1 Publication 2