Direct Ab Initio Dynamics Methodology for Modeling Kinetics of Biological Systems

2000 ◽  
pp. 211-241
Author(s):  
Thanh N. Truong ◽  
Dilip K. Maity
Keyword(s):  
Ab Initio ◽  
Biological Systems ◽  
Kinetics Of

Dynamics and kinetics of the Si(1D) + H2/D2 reactions on a new global ab initio potential energy surface

2021 ◽  
Vol 23 (10) ◽  
pp. 6141-6153
Author(s):  
Jianwei Cao ◽  
Yanan Wu ◽  
Haitao Ma ◽  
Zhitao Shen ◽  
Wensheng Bian
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Molecular Dynamics Calculations ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics ◽  
Kinetics Of

Quantum dynamics and ring polymer molecular dynamics calculations reveal interesting dynamical and kinetic behaviors of an endothermic complex-forming reaction.

Ab initio studies on the decomposition kinetics of CF3OCF2O radical

2010 ◽  
Vol 17 (3) ◽  
pp. 415-422 ◽  
Author(s):  
Hari Ji Singh ◽  
Bhupesh Kumar Mishra
Keyword(s):  
Ab Initio ◽  
Decomposition Kinetics ◽  
Kinetics Of

Ab Initio Study on the Kinetics of Hydrogen Abstraction for the H + Alkene → H2+ Alkenyl Reaction Class

2007 ◽  
Vol 111 (11) ◽  
pp. 2156-2165 ◽  
Author(s):  
Lam K. Huynh ◽  
Sylwester Panasewicz ◽  
Artur Ratkiewicz ◽  
Thanh N. Truong
Keyword(s):  
Ab Initio ◽  
Hydrogen Abstraction ◽  
Ab Initio Study ◽  
Kinetics Of

Ab initio chemical kinetics of the CH2OO + C2F4 reaction

2018 ◽  
Vol 706 ◽  
pp. 280-284 ◽  
Author(s):  
Tam V.-T. Mai ◽  
Minh v. Duong ◽  
Hieu T. Nguyen ◽  
Kuang C. Lin ◽  
Lam K. Huynh
Keyword(s):  
Ab Initio ◽  
Chemical Kinetics ◽  
Kinetics Of

scholarly journals Kinetics of SiHCl3 and SiCl4 Evolution in Si(s)–HCl(g) System Simulated by Ab-initio MO

2000 ◽  
Vol 41 (3) ◽  
pp. 383-392
Author(s):  
Nagahiro Saito ◽  
Takahiro Ishizaki ◽  
Akio Fuwa
Keyword(s):  
Ab Initio ◽  
Ab Initio Mo ◽  
Kinetics Of

Experimental and ab Initio Study of the HO2·CH3OH Complex:  Thermodynamics and Kinetics of Formation†

2006 ◽  
Vol 110 (21) ◽  
pp. 6948-6959 ◽  
Author(s):  
Lance E. Christensen ◽  
Mitchio Okumura ◽  
Jaron C. Hansen ◽  
Stanley P. Sander ◽  
Joseph S. Francisco
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Thermodynamics And Kinetics ◽  
Kinetics Of Formation ◽  
Kinetics Of
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