Theoretical study on HO<sub>2</sub>-initiated atmospheric oxidation of halogenated carbonyls.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 8, p. 1926, doi. 10.1002/qua.23189
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- Publication type:
- Article
Works matching IS 00207608 AND DT 2012 AND VI 112 AND IP 8
Results: 17
1
2
NH and NCl homolytic bond dissociation energies and radical stabilization energies: An assessment of theoretical procedures through comparison with benchmark-quality W2w data.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 8, p. 1862, doi. 10.1002/qua.23210
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- Publication type:
- Article
3
Computational study of hexanal peroxy radical-water complexes.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 8, p. 1936, doi. 10.1002/qua.23220
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- Publication type:
- Article
4
Evaluation of DFT methods to study reactions of benzene with OH radical.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 8, p. 1879, doi. 10.1002/qua.23089
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- Publication type:
- Article
5
Quantum chemical modeling studies of ethylbenzene dehydrogenase activity.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 8, p. 1990, doi. 10.1002/qua.23143
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- Publication type:
- Article
6
Product channels in the reaction of the CH<sub>3</sub>SO radical with NO<sub>2</sub>: DFT and ab initio studies.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 8, p. 1904, doi. 10.1002/qua.23154
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- Publication type:
- Article
7
Analytical potential energy surface for the reaction with intermediate complexes NH<sub>3</sub> + Cl → NH<sub>2</sub> + HCl: Application to the kinetics study.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 8, p. 1887, doi. 10.1002/qua.23165
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- Publication type:
- Article
8
Theoretical study on the reaction of butadiynyl radical (C<sub>4</sub>H) with ethylene (C<sub>2</sub>H<sub>4</sub>) to form C<sub>6</sub>H<sub>4</sub> and H.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 8, p. 1913, doi. 10.1002/qua.23147
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- Publication type:
- Article
9
Density functional study of the phenylethyl + O<sub>2</sub> reaction: Kinetic analysis for the low-temperature autoignition of ethylbenzenes.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 8, p. 1968, doi. 10.1002/qua.23198
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- Publication type:
- Article
10
List of contributors.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 8, p. 1860, doi. 10.1002/qua.23241
- Publication type:
- Article
11
Theoretical study of the fragmentation and isomerization of ethyltoluene radical cations.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 8, p. 1984, doi. 10.1002/qua.23234
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- Publication type:
- Article
12
Thermodynamic and kinetic analysis on the reaction of dimethyl sulfide radical with oxygen.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 8, p. 1945, doi. 10.1002/qua.23171
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- Publication type:
- Article
13
Isomerization of dehydrofulvene radicals to the phenyl radical, and application to the growth of polycyclic aromatic hydrocarbons.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 8, p. 1959, doi. 10.1002/qua.23142
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- Publication type:
- Article
14
Structure and reactivity of baicalein radical cation.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 8, p. 2009, doi. 10.1002/qua.23175
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- Publication type:
- Article
15
Introduction.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 8, p. 1859, doi. 10.1002/qua.23240
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- Publication type:
- Article
16
One-electron addition on short-loop selenylsulfide and diselenide-linked biomolecules: From diethyldichalcogens to Grx3-like selenopeptides.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 8, p. 2018, doi. 10.1002/qua.23233
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- Publication type:
- Article
17
Quantum theoretical study of mechanism of the reaction between guanine radical cation and carbonate radical anion: Formation of 8-oxoguanine.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 8, p. 2000, doi. 10.1002/qua.23156
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- Publication type:
- Article