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| Newer page: | version 148 | Last edited on 16 March 2018 23:50 | by Emilio Martinez Nuñez | Revert |
| Older page: | version 147 | Last edited on 16 March 2018 23:50 | by Emilio Martinez Nuñez | Revert |
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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
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
version 148
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
AUTHORS
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
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