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transition state search using dynamics
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{{colorbox |text=<strong>Transition State Search Using Chemical Dynamics Simulations</strong> |color=silver |bordercolor=white }} 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] //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]] {{logoXX.png}}