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>

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
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