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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
Method described here: Publication 1 Publication 2
Version | Minor | Author | Summary | Modified |
minor | Emilio Martinez Nuñez | 18 April 2019 16:10 | ||
minor | Emilio Martinez Nuñez | 18 April 2019 16:10 | ||
minor | Emilio Martinez Nuñez | 18 April 2019 16:09 | ||
minor | Emilio Martinez Nuñez | 18 April 2019 16:09 | ||
minor | Emilio Martinez Nuñez | 18 April 2019 16:09 | ||
minor | Emilio Martinez Nuñez | 18 April 2019 16:08 | ||
minor | Emilio Martinez Nuñez | 18 April 2019 10:29 | ||
minor | Emilio Martinez Nuñez | 18 April 2019 10:29 | ||
minor | Emilio Martinez Nuñez | 18 April 2019 10:28 | ||
major | Emilio Martinez Nuñez | 18 April 2019 10:27 | ||
minor | Emilio Martinez Nuñez | 18 March 2019 15:55 | ||
minor | Emilio Martinez Nuñez | 18 March 2019 15:54 | ||
minor | Emilio Martinez Nuñez | 18 March 2019 15:54 | ||
minor | Emilio Martinez Nuñez | 18 March 2019 15:53 | ||
minor | Emilio Martinez Nuñez | 18 March 2019 15:51 | ||
minor | Emilio Martinez Nuñez | 18 March 2019 15:51 | ||
minor | Emilio Martinez Nuñez | 18 March 2019 15:49 | ||
minor | Emilio Martinez Nuñez | 18 March 2019 15:49 | ||
minor | Emilio Martinez Nuñez | 18 March 2019 15:49 | ||
minor | Emilio Martinez Nuñez | 18 March 2019 15:49 | ||
minor | Emilio Martinez Nuñez | 18 March 2019 15:48 | ||
minor | Emilio Martinez Nuñez | 18 March 2019 15:48 | ||
minor | Emilio Martinez Nuñez | 18 March 2019 15:48 | ||
minor | Emilio Martinez Nuñez | 18 March 2019 15:48 | ||
minor | Emilio Martinez Nuñez | 18 March 2019 15:47 | ||
minor | Emilio Martinez Nuñez | 18 March 2019 15:46 | ||
minor | Emilio Martinez Nuñez | 18 March 2019 15:46 | ||
minor | Emilio Martinez Nuñez | 18 March 2019 15:45 | ||
minor | Emilio Martinez Nuñez | 18 March 2019 15:44 | ||
minor | Emilio Martinez Nuñez | 18 March 2019 15:44 | ||
major | Emilio Martinez Nuñez | 18 March 2019 15:43 | ||
major | Emilio Martinez Nuñez | 19 December 2018 23:26 | ||
minor | Emilio Martinez Nuñez | 04 December 2018 17:43 | ||
minor | Emilio Martinez Nuñez | 04 December 2018 17:42 | ||
minor | Emilio Martinez Nuñez | 04 December 2018 17:40 | ||
minor | Emilio Martinez Nuñez | 04 December 2018 17:40 | ||
minor | Emilio Martinez Nuñez | 29 November 2018 23:36 | ||
minor | Emilio Martinez Nuñez | 29 November 2018 23:36 | ||
minor | Emilio Martinez Nuñez | 29 November 2018 23:36 | ||
minor | Emilio Martinez Nuñez | 29 November 2018 23:35 | ||
minor | Emilio Martinez Nuñez | 29 November 2018 23:34 | ||
minor | Emilio Martinez Nuñez | 29 November 2018 23:34 | ||
minor | Emilio Martinez Nuñez | 29 November 2018 23:34 | ||
minor | Emilio Martinez Nuñez | 29 November 2018 23:29 | ||
minor | Emilio Martinez Nuñez | 29 November 2018 23:29 | ||
minor | Emilio Martinez Nuñez | 29 November 2018 23:28 | ||
minor | Emilio Martinez Nuñez | 29 November 2018 23:26 | ||
minor | Emilio Martinez Nuñez | 29 November 2018 23:19 | ||
minor | Emilio Martinez Nuñez | 29 November 2018 23:18 | ||
minor | Emilio Martinez Nuñez | 29 November 2018 23:18 | ||
minor | Emilio Martinez Nuñez | 29 November 2018 23:17 | ||
minor | Emilio Martinez Nuñez | 29 November 2018 23:16 | ||
minor | Emilio Martinez Nuñez | 29 November 2018 23:15 | ||
minor | Emilio Martinez Nuñez | 29 November 2018 23:15 | ||
minor | Emilio Martinez Nuñez | 29 November 2018 23:14 | ||
minor | Emilio Martinez Nuñez | 29 November 2018 23:12 | ||
minor | Emilio Martinez Nuñez | 29 November 2018 23:12 | ||
minor | Emilio Martinez Nuñez | 29 November 2018 23:11 | ||
minor | Emilio Martinez Nuñez | 29 November 2018 23:09 | ||
minor | Emilio Martinez Nuñez | 29 November 2018 21:33 | ||
minor | Emilio Martinez Nuñez | 29 November 2018 21:33 | ||
minor | Emilio Martinez Nuñez | 29 November 2018 19:36 | ||
minor | Emilio Martinez Nuñez | 29 November 2018 19:35 | ||
minor | Emilio Martinez Nuñez | 29 November 2018 17:36 | ||
minor | Emilio Martinez Nuñez | 29 November 2018 17:32 | ||
minor | Emilio Martinez Nuñez | 29 November 2018 14:06 | ||
minor | Emilio Martinez Nuñez | 29 November 2018 14:06 | ||
minor | Emilio Martinez Nuñez | 29 November 2018 14:05 | ||
minor | Emilio Martinez Nuñez | 29 November 2018 14:05 | ||
minor | Emilio Martinez Nuñez | 29 November 2018 14:04 | ||
minor | Emilio Martinez Nuñez | 29 November 2018 14:04 | ||
minor | Emilio Martinez Nuñez | 29 November 2018 14:04 | ||
minor | Emilio Martinez Nuñez | 29 November 2018 14:03 | ||
major | Emilio Martinez Nuñez | 29 November 2018 14:02 | ||
minor | Emilio Martinez Nuñez | 05 July 2018 5:14 | ||
minor | Emilio Martinez Nuñez | 05 July 2018 5:12 | ||
minor | Emilio Martinez Nuñez | 05 July 2018 5:02 | ||
minor | Emilio Martinez Nuñez | 05 July 2018 5:02 | ||
minor | Emilio Martinez Nuñez | 05 July 2018 5:00 | ||
minor | Emilio Martinez Nuñez | 05 July 2018 4:59 | ||
minor | Emilio Martinez Nuñez | 05 July 2018 4:58 | ||
minor | Emilio Martinez Nuñez | 05 July 2018 4:57 | ||
minor | Emilio Martinez Nuñez | 05 July 2018 4:55 | ||
minor | Emilio Martinez Nuñez | 05 July 2018 4:54 | ||
minor | Emilio Martinez Nuñez | 05 July 2018 0:17 | ||
minor | Emilio Martinez Nuñez | 05 July 2018 0:16 | ||
minor | Emilio Martinez Nuñez | 05 July 2018 0:14 | ||
minor | Emilio Martinez Nuñez | 05 July 2018 0:14 | ||
minor | Emilio Martinez Nuñez | 05 July 2018 0:14 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 23:52 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 23:52 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 23:51 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 23:51 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 23:50 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 23:49 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 23:49 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 23:40 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 23:40 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 23:40 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 23:39 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 23:38 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 23:36 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 23:35 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 23:34 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 23:34 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 23:31 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 23:31 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 23:31 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 23:30 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 23:30 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 23:29 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 23:28 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 23:25 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 23:24 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 22:11 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 22:07 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 22:01 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 22:00 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 21:59 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 21:59 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 21:59 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 21:56 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 21:53 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 21:49 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 21:47 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 21:46 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 21:44 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 21:42 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 21:40 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 21:39 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 21:39 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 21:39 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 21:38 | ||
minor | Emilio Martinez Nuñez | 04 July 2018 21:38 | ||
major | Emilio Martinez Nuñez | 04 July 2018 21:26 | ||
minor | Emilio Martinez Nuñez | 26 June 2018 4:26 | ||
major | Emilio Martinez Nuñez | 21 June 2018 22:37 | ||
major | Emilio Martinez Nuñez | 26 April 2018 21:13 | ||
minor | Emilio Martinez Nuñez | 07 April 2018 18:01 | ||
major | Emilio Martinez Nuñez | 07 April 2018 18:00 | ||
minor | Emilio Martinez Nuñez | 22 March 2018 13:28 | ||
minor | Emilio Martinez Nuñez | 22 March 2018 13:27 | ||
minor | Emilio Martinez Nuñez | 17 March 2018 0:17 | ||
minor | Emilio Martinez Nuñez | 17 March 2018 0:16 | ||
minor | Emilio Martinez Nuñez | 17 March 2018 0:16 | ||
minor | Emilio Martinez Nuñez | 17 March 2018 0:15 | ||
minor | Emilio Martinez Nuñez | 17 March 2018 0:15 | ||
minor | Emilio Martinez Nuñez | 16 March 2018 23:58 | ||
minor | Emilio Martinez Nuñez | 16 March 2018 23:54 | ||
minor | Emilio Martinez Nuñez | 16 March 2018 23:50 | ||
minor | Emilio Martinez Nuñez | 16 March 2018 23:50 | ||
minor | Emilio Martinez Nuñez | 16 March 2018 23:49 | ||
minor | Emilio Martinez Nuñez | 16 March 2018 23:48 | ||
minor | Emilio Martinez Nuñez | 16 March 2018 23:47 | ||
minor | Emilio Martinez Nuñez | 16 March 2018 23:47 | ||
minor | Emilio Martinez Nuñez | 16 March 2018 23:46 | ||
minor | Emilio Martinez Nuñez | 16 March 2018 23:44 | ||
minor | Emilio Martinez Nuñez | 16 March 2018 23:43 | ||
minor | Emilio Martinez Nuñez | 16 March 2018 23:41 | ||
minor | Emilio Martinez Nuñez | 16 March 2018 23:39 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 22:41 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 22:33 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 20:39 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 20:38 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 20:37 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 20:36 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 20:35 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 20:24 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 20:24 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 20:22 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 20:22 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 20:20 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 20:18 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 20:17 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 20:16 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 20:16 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 20:15 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 20:12 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 20:12 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 20:10 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 20:10 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 20:08 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 20:07 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 20:05 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 19:36 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 18:22 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 18:19 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 18:12 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 18:11 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 18:02 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 17:59 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 17:35 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 17:33 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 17:32 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 17:23 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 17:22 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 17:14 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 17:13 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 17:03 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 17:03 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:46 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:45 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:45 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:45 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:44 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:44 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:43 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:43 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:42 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:42 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:41 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:41 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:40 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:40 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:39 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:39 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:36 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:36 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:36 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:35 | ||
minor | Emilio Martinez Nuñez | uploaded tsscds_tutorial.pdf | 15 March 2018 16:34 | |
minor | Emilio Martinez Nuñez | 15 March 2018 16:34 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:30 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:29 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:29 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:29 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:28 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:28 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:27 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:25 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:25 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:24 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:23 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:23 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:22 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:22 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:21 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:20 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:19 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:19 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:19 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:18 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:18 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:17 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:17 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:16 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:15 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:15 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:14 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:14 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:13 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:12 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:12 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:12 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:11 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:11 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:11 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:10 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:09 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:09 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:06 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:06 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:05 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:05 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:04 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:04 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:03 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:02 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:02 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:01 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:00 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 16:00 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 15:59 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 15:56 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 15:49 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 15:49 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 15:48 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 15:47 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 15:47 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 15:47 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 15:47 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 15:46 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 15:45 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 15:44 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 15:43 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 15:43 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 15:43 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 15:41 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 15:37 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 15:35 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 15:35 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 15:34 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 15:34 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 15:34 | ||
minor | Emilio Martinez Nuñez | 15 March 2018 15:33 | ||
major | Emilio Martinez Nuñez | 15 March 2018 15:33 |