Diff: SandBox
Differences between current version and previous revision of SandBox.
Other diffs: Previous Major Revision, Previous Author
| Newer page: | version 45 | Last edited on 15 March 2018 15:33 | by Emilio Martinez Nuñez | |
| Older page: | version 44 | Last edited on 15 March 2018 15:32 | by Emilio Martinez Nuñez | Revert |
@@ -18,4 +18,5 @@
[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]
current version
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
