Improved Predictor–Corrector Integrators For Evaluating Reaction Path Curvature

2013 ◽  
Vol 9 (3) ◽  
pp. 1481-1488 ◽  
Author(s):  
Hrant P. Hratchian ◽  
Elfi Kraka
Keyword(s):  
Reaction Path ◽  
Path Curvature ◽  
Predictor Corrector

Does reaction path curvature play a role in the diffusion theory of multidimensional activated rate processes?

1988 ◽  
Vol 88 (8) ◽  
pp. 4765-4771 ◽  
Author(s):  
Bernard J. Matkowsky ◽  
Abraham Nitzan ◽  
Zeev Schuss
Keyword(s):  
Reaction Path ◽  
Diffusion Theory ◽  
Rate Processes ◽  
Path Curvature

Reaction path curvature effects in the isomerization of the methoxy radical

1985 ◽  
Vol 82 (3) ◽  
pp. 1281-1290 ◽  
Author(s):  
Susan M. Colwell ◽  
Nicholas C. Handy
Keyword(s):  
Reaction Path ◽  
Curvature Effects ◽  
Methoxy Radical ◽  
Path Curvature

Steepest descent reaction path integration using a first-order predictor–corrector method

2010 ◽  
Vol 133 (22) ◽  
pp. 224101 ◽  
Author(s):  
Hrant P. Hratchian ◽  
Michael J. Frisch ◽  
H. Bernhard Schlegel
Keyword(s):  
Path Integration ◽  
Reaction Path ◽  
Steepest Descent ◽  
First Order ◽  
Predictor Corrector
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