Diff: HomePage
Differences between version 139 and previous revision of HomePage.
Other diffs: Previous Major Revision, Previous Author
| Newer page: | version 139 | Last edited on 16 March 2018 23:41 | by Emilio Martinez Nuñez | Revert |
| Older page: | version 138 | Last edited on 16 March 2018 23:39 | by Emilio Martinez Nuñez | Revert |
@@ -21,12 +21,8 @@
Saulo A. Vázquez
====================DOWNLOADS==============================
[Download code & tutorial | http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
-
-tutorial
-<<UpLoad logfile=phpwiki-upload.log autolink=1 page=[pagename] size=50 mode=actionpage >>
-
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]
version 139
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