Diff: tsscds wiki
Differences between current version and predecessor to the previous major change of tsscds wiki.
Other diffs: Previous Revision, Previous Author
| Newer page: | version 24 | Last edited on 15 March 2018 15:29 | by Emilio Martinez Nuñez | |
| Older page: | version 2 | Last edited on 15 March 2018 13:49 | by Emilio Martinez Nuñez | Revert |
@@ -1,12 +1,9 @@
-{{colorbox
-|text
=<strong>
== transition state search using chemical dynamics simulations
==</strong>
-|color=#90EE90
-|bordercolor=green
-}}
+== 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
+
+
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\\
@@ -21,6 +18,9 @@
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
-[tutorial | http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
-[publications
| http://webspersoais
.usc
.es
/persoais
/emilio
.nunez
/Publications
.html
]
+
+
+
[Download code &
tutorial | http://forge.cesga.es/frs/?group_id=77&release_id=21]
+
+Description of the method:
[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
Description of the method: 
Publication 1 Publication 2
