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Newer page:	version 102	Last edited on 15 March 2018 17:22	by Emilio Martinez Nuñez	Revert
Older page:	version 101	Last edited on 15 March 2018 17:14	by Emilio Martinez Nuñez	Revert

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[Download code & tutorial | http://forge.cesga.es/frs/?group_id=77&release_id=21]\\

Method described here: [Publication 1 | http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]

[Publication 2 | http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]

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version 102

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

Download code & tutorial

Method described here: Publication 1 Publication 2

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