Quantum Chemical and Kinetics Study of the Thermal Gas Phase Decomposition of 2-Chloropropene

2013 ◽  
Vol 117 (40) ◽  
pp. 10218-10227 ◽  
Author(s):  
María E. Tucceri ◽  
María P. Badenes ◽  
Carlos J. Cobos
Keyword(s):  
Gas Phase ◽  
Quantum Chemical ◽  
Kinetics Study ◽  
Phase Decomposition

scholarly journals A quantum chemical study on gas phase decomposition pathways of triethylgallane (TEG, Ga(C2H5)3) and tert-butylphosphine (TBP, PH2(t-C4H9)) under MOVPE conditions

2014 ◽  
Vol 16 (32) ◽  
pp. 17018-17029 ◽  
Author(s):  
Andreas Stegmüller ◽  
Phil Rosenow ◽  
Ralf Tonner
Keyword(s):  
Gas Phase ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Phase Decomposition ◽  
Chemical Methods ◽  
Decomposition Products ◽  
Elementary Reactions ◽  
Quantum Chemical Methods ◽  
Precursor Molecules

Gas phase decomposition products of MOVPE precursor molecules TEG and TBP were identified via thermodynamic and kinetic data from a catalogue of 61 elementary reactions as calculated by quantum chemical methods.

Quantum chemical study on gas phase decomposition of ferulic acid

2018 ◽  
Vol 116 (14) ◽  
pp. 1895-1907 ◽  
Author(s):  
Anand Mohan Verma ◽  
Kushagra Agrawal ◽  
Harshal D. Kawale ◽  
Nanda Kishore
Keyword(s):  
Ferulic Acid ◽  
Gas Phase ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Phase Decomposition

Quantum-chemical calculation of the gas-phase decomposition of H2O2 and CH3OOCH3

1977 ◽  
Vol 12 (5) ◽  
pp. 469-474 ◽  
Author(s):  
A. A. Turovskii ◽  
R. V. Kucher ◽  
N. A. Turovskii ◽  
V. V. Lobanov
Keyword(s):  
Gas Phase ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Calculation ◽  
Phase Decomposition ◽  
Decomposition Of H2o2

Mechanisms of gas phase decomposition of C-nitro compounds from quantum chemical data

2009 ◽  
Vol 78 (10) ◽  
pp. 903-943 ◽  
Author(s):  
Grigorii M Khrapkovskii ◽  
Alexander G Shamov ◽  
E V Nikolaeva ◽  
D V Chachkov
Keyword(s):  
Gas Phase ◽  
Quantum Chemical ◽  
Nitro Compounds ◽  
Chemical Data ◽  
Phase Decomposition ◽  
Quantum Chemical Data

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>

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