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1.
Experimental and computational studies of the kinetics of the reaction of hydrogen peroxide with the amidogen radical.
J Chem Phys
; 157(1): 014304, 2022 Jul 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-35803801
2.
Computational study of the thermochemistry of N2O5 and the kinetics of the reaction N2O5 + H2O â 2 HNO3.
J Phys Chem A
; 118(48): 11405-16, 2014 Dec 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-25380253
3.
Biofuel combustion. Energetics and kinetics of hydrogen abstraction from carbon-1 in n-butanol by the hydroperoxyl radical calculated by coupled cluster and density functional theories and multistructural variational transition-state theory with multidimensional tunneling.
J Phys Chem A
; 116(50): 12206-13, 2012 Dec 20.
Artículo
en Inglés
| MEDLINE | ID: mdl-23151032
4.
Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: the internal-coordinate multi-structural approximation.
Phys Chem Chem Phys
; 13(23): 10885-907, 2011 Jun 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-21562655
5.
Correction to "Computational Study of the Thermochemistry of N2O5 and the Kinetics of the Reaction N2O5 + H2O â 2 HNO3".
J Phys Chem A
; 120(51): 10305, 2016 12 29.
Artículo
en Inglés
| MEDLINE | ID: mdl-27990803
6.
Computational study of the reactions of methanol with the hydroperoxyl and methyl radicals. 1. Accurate thermochemistry and barrier heights.
J Phys Chem A
; 115(13): 2811-29, 2011 Apr 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-21405059
7.
Computational study of the reactions of methanol with the hydroperoxyl and methyl radicals. 2. Accurate thermal rate constants.
J Phys Chem A
; 115(51): 14599-611, 2011 Dec 29.
Artículo
en Inglés
| MEDLINE | ID: mdl-22059377
8.
How Well Can Modern Density Functionals Predict Internuclear Distances at Transition States?
J Chem Theory Comput
; 7(6): 1667-76, 2011 Jun 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-26596431
9.
Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries.
J Chem Theory Comput
; 6(9): 2872-87, 2010 Sep 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-26616087
10.
Studies of the kinetics and thermochemistry of the forward and reverse reaction Cl + C6H6 = HCl + C6H5.
J Phys Chem A
; 111(19): 3970-6, 2007 May 17.
Artículo
en Inglés
| MEDLINE | ID: mdl-17284019
11.
Thermochemistry is not a lower bound to the activation energy of endothermic reactions: a kinetic study of the gas-phase reaction of atomic chlorine with ammonia.
J Phys Chem A
; 110(21): 6844-50, 2006 Jun 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-16722700
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