Analysis of certain factors in the direct dynamics method: Variational rate constant of the NH3+OH→NH2+H2O reaction

1994 ◽  
Vol 101 (10) ◽  
pp. 8700-8708 ◽  
Author(s):  
J. Espinosa‐García ◽  
J. C. Corchado
Keyword(s):  
Rate Constant ◽  
Direct Dynamics ◽  
Dynamics Method ◽  
Direct Dynamics Method

Direct Dynamics for Free Radical Kinetics in Solution:  Solvent Effect on the Rate Constant for the Reaction of Methanol with Atomic Hydrogen

1999 ◽  
Vol 103 (25) ◽  
pp. 4893-4909 ◽  
Author(s):  
Yao-Yuan Chuang ◽  
Mala L. Radhakrishnan ◽  
Patton L. Fast ◽  
Christopher J. Cramer ◽  
Donald G. Truhlar
Keyword(s):  
Free Radical ◽  
Solvent Effect ◽  
Rate Constant ◽  
Atomic Hydrogen ◽  
Direct Dynamics

Unimolecular decomposition of the n-C3H7 radical. Direct dynamics calculation of the thermal rate constant

2001 ◽  
Vol 3 (12) ◽  
pp. 2459-2466 ◽  
Author(s):  
Luminita C. Jitariu ◽  
Hong Wang ◽  
Ian H. Hillier ◽  
Michael J. Pilling
Keyword(s):  
Rate Constant ◽  
Unimolecular Decomposition ◽  
Direct Dynamics ◽  
Dynamics Calculation ◽  
Thermal Rate Constant

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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