Differences between version 102 and predecessor to the previous major change of HomePage.
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| Newer page: |
version 102 |
Last edited on 15 March 2018 17:22 |
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 +1,31 @@
-|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
-The wiki will allow you to easily create web pages to share information about your project
.
+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
-* 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
].
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|UserPreferences
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+//Main developer:// \\
+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
]
+
+
+//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]
+
+
+[[test]
]
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
test
