Gas-Phase Reaction of Trimethylgallium and Ammonia:  Experimental Determination of the Equilibrium Constant and ab Initio Calculations

2001 ◽  
Vol 105 (19) ◽  
pp. 4697-4701 ◽  
Author(s):  
Aleksey Pelekh ◽  
Robert W. Carr
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Experimental Determination ◽  
Equilibrium Constant ◽  
Gas Phase ◽  
Phase Reaction ◽  
Gas Phase Reaction

Gas-phase reaction of the isobutenyl anion with N2O from ab initio calculations

2013 ◽  
Vol 54 (2) ◽  
pp. 292-300
Author(s):  
J. X. Liang ◽  
Y. B. Wang ◽  
Z. Y. Geng ◽  
Y. Z. Wang ◽  
Y. C. Wang
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Phase Reaction ◽  
Gas Phase Reaction

Prediction of Alkanolamine pKa Values by Combined Molecular Dynamics Free Energy Simulations and ab initio Calculations

2019 ◽  
Author(s):  
Javad Noroozi ◽  
William Smith
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Ab Initio Calculations ◽  
Gas Phase ◽  
Quantum Chemical ◽  
Phase Reaction ◽  
Pka Values ◽  
Gas Phase Reaction ◽  
Reaction Free Energy ◽  
Energy Simulations

We use molecular dynamics free energy simulations in conjunction with quantum chemical calculations of gas phase reaction free energy to predict alkanolamines pka values. <br>

Experimental determination of the equilibrium constant of the reaction CH3 + O2 ? CH3O2 during the gas-phase oxidation of methane

1982 ◽  
Vol 14 (11) ◽  
pp. 1231-1241 ◽  
Author(s):  
L. A. Khachatryan ◽  
O. M. Niazyan ◽  
A. A. Mantashyan ◽  
V. I. Vedeneev ◽  
M. A. Teitel'boim
Keyword(s):  
Experimental Determination ◽  
Equilibrium Constant ◽  
Gas Phase ◽  
Oxidation Of Methane ◽  
Phase Oxidation ◽  
Gas Phase Oxidation

Ab initio investigation on the reaction path and rate for the gas-phase reaction of HO + H2O ? H2O + OH

2003 ◽  
Vol 24 (13) ◽  
pp. 1538-1548 ◽  
Author(s):  
Tadafumi Uchimaru ◽  
Asit K. Chandra ◽  
Seiji Tsuzuki ◽  
Masaaki Sugie ◽  
Akira Sekiya
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Reaction Path ◽  
Phase Reaction ◽  
Gas Phase Reaction

ChemInform Abstract: Determination of the Molecular Structure of Ethylphosphonothioic Dichloride by Gas-Phase Electron Diffraction and ab initio Calculations.

ChemInform ◽  
2010 ◽  
Vol 22 (27) ◽  
pp. no-no
Author(s):  
D. G. ANDERSON ◽  
S. CRADOCK ◽  
G. A. FORSYTH ◽  
D. W. H. RANKIN ◽  
J. F. SULLIVAN ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Gas Phase Electron Diffraction
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