Diff: SandBox
Differences between current version and predecessor to the previous major change of SandBox.
Other diffs: Previous Revision, Previous Author
| Newer page: | version 45 | Last edited on 15 March 2018 15:33 | by Emilio Martinez Nuñez | |
| Older page: | version 1 | Last edited on 15 March 2018 1:11 | by The PhpWiki programming team | Revert |
@@ -1,3 +1,22 @@
-You can try out Wiki
in here
.
+== 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
-Have fun
:-)
+//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 | 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
