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| Newer page: | version 154 | Last edited on 17 March 2018 0:16 | by Emilio Martinez Nuñez | Revert |
| Older page: | version 153 | Last edited on 17 March 2018 0:16 | by Emilio Martinez Nuñez | Revert |
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>Transition State Search Using Chemical Dynamics Simulations</big
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version 154
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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
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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