Improved Dual-Level Direct Dynamics Method for Reaction Rate Calculations with Inclusion of Multidimensional Tunneling Effects and Validation for the Reaction of H withtrans-N2H2

1997 ◽  
Vol 101 (20) ◽  
pp. 3808-3814 ◽  
Author(s):  
Yao-Yuan Chuang ◽  
Donald G. Truhlar
Keyword(s):  
Reaction Rate ◽  
Direct Dynamics ◽  
Multidimensional Tunneling ◽  
Dynamics Method ◽  
Direct Dynamics Method

Direct dynamics calculations of reaction rate and kinetic isotope effects in enzyme catalysed reactions

2002 ◽  
Vol 122 ◽  
pp. 223-242 ◽  
Author(s):  
Gary Tresadern ◽  
Sara Nunez ◽  
Paul F. Faulder ◽  
Hong Wang ◽  
Ian H. Hillier ◽  
...  
Keyword(s):  
Reaction Rate ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Direct Dynamics ◽  
Kinetic Isotope

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

Direct Dynamics Simulation of the Thermal 3CH2 + 3O2 Reaction. Rate Constant and Product Branching Ratios

2018 ◽  
Vol 122 (21) ◽  
pp. 4808-4818 ◽  
Author(s):  
Sandhiya Lakshmanan ◽  
Subha Pratihar ◽  
Francisco B. C. Machado ◽  
William L. Hase
Keyword(s):  
Rate Constant ◽  
Reaction Rate ◽  
Branching Ratios ◽  
Reaction Rate Constant ◽  
Dynamics Simulation ◽  
Direct Dynamics ◽  
Product Branching
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