Crossing the dividing surface of transition state theory. IV. Dynamical regularity and dimensionality reduction as key features of reactive trajectories

2017 ◽  
Vol 146 (13) ◽  
pp. 134310 ◽  
Author(s):  
J. C. Lorquet
Keyword(s):  
Transition State ◽  
Dimensionality Reduction ◽  
Transition State Theory ◽  
State Theory ◽  
Reactive Trajectories ◽  
Key Features ◽  
Dividing Surface

scholarly journals Communication: Transition state theory for dissipative systems without a dividing surface

2012 ◽  
Vol 136 (9) ◽  
pp. 091102 ◽  
Author(s):  
F. Revuelta ◽  
Thomas Bartsch ◽  
R. M. Benito ◽  
F. Borondo
Keyword(s):  
Transition State ◽  
Transition State Theory ◽  
State Theory ◽  
Dissipative Systems ◽  
Dividing Surface

Transition-State Theory Rate Calculations with a Recrossing-Free Moving Dividing Surface†

2008 ◽  
Vol 112 (2) ◽  
pp. 206-212 ◽  
Author(s):  
Thomas Bartsch ◽  
T. Uzer ◽  
Jeremy M. Moix ◽  
Rigoberto Hernandez
Keyword(s):  
Transition State ◽  
Transition State Theory ◽  
State Theory ◽  
Dividing Surface

Dimensionality reduction of free energy profiles of benzene in silicalite-1: calculation of diffusion coefficients using transition state theory

2013 ◽  
Vol 40 (1-3) ◽  
pp. 80-100 ◽  
Author(s):  
Panagiotis D. Kolokathis ◽  
Evangelia Pantatosaki ◽  
Christina-Anna Gatsiou ◽  
Hervé Jobic ◽  
George K. Papadopoulos ◽  
...  
Keyword(s):  
Free Energy ◽  
Transition State ◽  
Dimensionality Reduction ◽  
Diffusion Coefficients ◽  
Transition State Theory ◽  
State Theory ◽  
Energy Profiles ◽  
Free Energy Profiles
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