Cheap but accurate calculation of chemical reaction rate constants from ab initio data, via system-specific, black-box force fields

2017 ◽  
Vol 147 (16) ◽  
pp. 161701 ◽  
Author(s):  
Julien Steffen ◽  
Bernd Hartke
Keyword(s):  
Ab Initio ◽  
Chemical Reaction ◽  
Rate Constants ◽  
Reaction Rate ◽  
Force Fields ◽  
Black Box ◽  
Accurate Calculation ◽  
Reaction Rate Constants ◽  
Chemical Reaction Rate

MORATE 6.5: A new version of a computer program for direct dynamics calculations of chemical reaction rate constants

1995 ◽  
Vol 88 (2-3) ◽  
pp. 344-346 ◽  
Author(s):  
Wei-Ping Hu ◽  
Gillian C. Lynch ◽  
Yi-Ping Liu ◽  
Ivan Rossi ◽  
James J.P. Stewart ◽  
...  
Keyword(s):  
Computer Program ◽  
Chemical Reaction ◽  
Rate Constants ◽  
Reaction Rate ◽  
Direct Dynamics ◽  
Reaction Rate Constants ◽  
Chemical Reaction Rate

Ab Initio Chemical Kinetics: Converged Quantal Reaction Rate Constants for the D + H2 System

1994 ◽  
Vol 98 (33) ◽  
pp. 8000-8008 ◽  
Author(s):  
Steven L. Mielke ◽  
Gillian C. Lynch ◽  
Donald G. Truhlar ◽  
David W. Schwenke
Keyword(s):  
Ab Initio ◽  
Chemical Kinetics ◽  
Rate Constants ◽  
Reaction Rate ◽  
Reaction Rate Constants
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