Differences between version 157 and revision by previous author of HomePage.
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Newer page: |
version 157 |
Last edited on 22 March 2018 13:28 |
by Emilio Martinez Nuñez |
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Older page: |
version 1 |
Last edited on 15 March 2018 15:30 |
by The PhpWiki programming team |
Revert |
@@ -1,16 +1,41 @@
-|text=<strong
>Welcome to the wiki dedicated to your project!
</strong
>
-|color=#90EE90
-|bordercolor=green
+|text=<big
>Transition State Search Using Chemical Dynamics Simulations
</big
>
+|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.
+The program has been tested so far on the following Linux distros: CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
-The wiki will allow you to easily create web pages to share information about your project
.
+====================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]
-* For the syntax, see
[Formatting Rules
|Help
/TextFormattingRules]
.
-* Use the
[SandBox
] page to experiment with Wiki pages
.
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] for the latest page additions and changes.
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+//With contributions from://\\
+George L. Barnes\\
+Aurelio Rodríguez\\
+Roberto Rodríguez-Fernández\\
+James J. P. Stewart\\
+Saulo A. Vázquez
+
+
+====================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 157
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.
The program has been tested so far on the following Linux distros: CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
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
DOWNLOADS
Download code & tutorial
Method described in these two publications: 1
2
License
Installation instructions
Program execution
How to cite the program
Research that employs tsscds