Diff: HomePage
Differences between version 148 and predecessor to the previous major change of HomePage.
Other diffs: Previous Revision, Previous Author
| Newer page: | version 148 | Last edited on 16 March 2018 23:50 | by Emilio Martinez Nuñez | Revert |
| Older page: | version 1 | Last edited on 15 March 2018 15:30 | by The PhpWiki programming team | Revert |
@@ -1,16 +1,38 @@
{{colorbox
-|text=<strong>Welcome to the wiki dedicated to your project!
</strong>
-|color=#90EE90
-|bordercolor=green
+|text=<strong>Transition State Search Using Chemical Dynamics Simulations
</strong>
+|color=silver
+|bordercolor=white
}}
+{{logoXX.png}}
+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\\
+[mailto: emilio.nunez@usc.es]
-!! What is a wiki?
+//With contributions from://\\
+George L. Barnes\\
+Aurelio Rodríguez\\
+Roberto Rodríguez-Fernández\\
+James J. P. Stewart\\
+Saulo A. Vázquez
-The wiki will allow you to easily create web pages to share information about your project.
-* For the syntax, see
[Formatting Rules
|Help
/TextFormattingRules]
.
-* Use the
[SandBox
] page to experiment with Wiki pages
.
-* See
[RecentChanges
] for the latest page additions and changes.
-* Find out which pages are
[MostPopular
].
-* Administer this wiki via
[PhpWikiAdministration
].
-* Configure your
[preferences|UserPreferences
] (e-mail notifications, menus)
+====================DOWNLOADS==============================
+
[Download code & tutorial
| http:
//forge
.cesga.es/frs/?group_id=77&release_id=21]\\
+
+Method described in these two publications:
[1 | http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract
]
+[2 | http://pubs
.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
+
+=============================================================
+[[License]
]
+
+
[[Installation instructions]
]
+
+
[[Program execution]
]
+
+
[[How to cite the program]]
+
+[[Research that employs tsscds]
]
version 148
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
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
Download