127 related articles for article (PubMed ID: 21413772)
1. Ab initio study of hydrogen migration across n-alkyl radicals.
Davis AC; Francisco JS
J Phys Chem A; 2011 Apr; 115(14):2966-77. PubMed ID: 21413772
[TBL] [Abstract][Full Text] [Related]
2. Ab initio study of hydrogen migration in 1-alkylperoxy radicals.
Davis AC; Francisco JS
J Phys Chem A; 2010 Nov; 114(43):11492-505. PubMed ID: 20883006
[TBL] [Abstract][Full Text] [Related]
3. Ab initio study of key branching reactions in biodiesel and Fischer-Tropsch fuels.
Davis AC; Francisco JS
J Am Chem Soc; 2011 Nov; 133(47):19110-24. PubMed ID: 21805995
[TBL] [Abstract][Full Text] [Related]
4. Ab initio study of chain branching reactions involving second generation products in hydrocarbon combustion mechanisms.
Davis AC; Francisco JS
Phys Chem Chem Phys; 2012 Jan; 14(4):1343-51. PubMed ID: 22048707
[TBL] [Abstract][Full Text] [Related]
5. Thermochemical properties, DeltafH degrees (298), S degrees (298), and Cp degrees (T), for n-butyl and n-pentyl hydroperoxides and the alkyl and peroxy radicals, transition states, and kinetics for intramolecular hydrogen shift reactions of the peroxy radicals.
Zhu L; Bozzelli JW; Kardos LM
J Phys Chem A; 2007 Jul; 111(28):6361-77. PubMed ID: 17585739
[TBL] [Abstract][Full Text] [Related]
6. Thinking out of the black box: accurate barrier heights of 1,3-dipolar cycloadditions of ozone with acetylene and ethylene.
Wheeler SE; Ess DH; Houk KN
J Phys Chem A; 2008 Feb; 112(8):1798-807. PubMed ID: 18247512
[TBL] [Abstract][Full Text] [Related]
7. Kinetic barriers of H-atom transfer reactions in alkyl, allylic, and oxoallylic radicals as calculated by composite ab initio methods.
Hayes CJ; Burgess DR
J Phys Chem A; 2009 Mar; 113(11):2473-82. PubMed ID: 19281146
[TBL] [Abstract][Full Text] [Related]
8. Tunneling in hydrogen-transfer isomerization of n-alkyl radicals.
Sirjean B; Dames E; Wang H; Tsang W
J Phys Chem A; 2012 Jan; 116(1):319-32. PubMed ID: 22129143
[TBL] [Abstract][Full Text] [Related]
9. Thermodynamic and ab initio analysis of the controversial enthalpy of formation of formaldehyde.
da Silva G; Bozzelli JW; Sebbar N; Bockhorn H
Chemphyschem; 2006 May; 7(5):1119-26. PubMed ID: 16596698
[TBL] [Abstract][Full Text] [Related]
10. High-level ab initio studies of hydrogen abstraction from prototype hydrocarbon systems.
Temelso B; Sherrill CD; Merkle RC; Freitas RA
J Phys Chem A; 2006 Sep; 110(38):11160-73. PubMed ID: 16986851
[TBL] [Abstract][Full Text] [Related]
11. Mechanism of the hydration of carbon dioxide: direct participation of H2O versus microsolvation.
Nguyen MT; Matus MH; Jackson VE; Vu TN; Rustad JR; Dixon DA
J Phys Chem A; 2008 Oct; 112(41):10386-98. PubMed ID: 18816037
[TBL] [Abstract][Full Text] [Related]
12. Interaction between alkyl radicals and single wall carbon nanotubes.
Denis PA
J Comput Chem; 2012 Jun; 33(17):1511-6. PubMed ID: 22522651
[TBL] [Abstract][Full Text] [Related]
13. Enthalpy of formation of the cyclopentadienyl radical: photoacoustic calorimetry and ab initio studies.
Nunes PM; Agapito F; Costa Cabral BJ; Borges dos Santos RM; Martinho Simões JA
J Phys Chem A; 2006 Apr; 110(15):5130-4. PubMed ID: 16610835
[TBL] [Abstract][Full Text] [Related]
14. Energy barriers for the addition of H, *CH3, and *C2H5 to *CH2=CHX [X = H, CH3, OH] and for H-atom addition to RCH=O [R = H, CH3, *C2H5, n-C3H7]: implications for the gas-phase chemistry of enols.
Simmie JM; Curran HJ
J Phys Chem A; 2009 Jul; 113(27):7834-45. PubMed ID: 19518123
[TBL] [Abstract][Full Text] [Related]
15. Computational investigation of hydrogen abstraction from 2-aminoethanol by the 1,5-dideoxyribose-5-yl radical: a model study of a reaction occurring in the active site of ethanolamine ammonia lyase.
Semialjac M; Schwarz H
Chemistry; 2004 Jun; 10(11):2781-8. PubMed ID: 15195308
[TBL] [Abstract][Full Text] [Related]
16. Ab initio investigation on the reaction path and rate for the gas-phase reaction of HO + H2O <--> H2O + OH.
Uchimaru T; Chandra AK; Tsuzuki S; Sugie M; Sekiya A
J Comput Chem; 2003 Oct; 24(13):1538-48. PubMed ID: 12925998
[TBL] [Abstract][Full Text] [Related]
17. Chain branching and termination in the low-temperature combustion of n-alkanes: 2-pentyl radical + O2, isomerization and association of the second O2.
Asatryan R; Bozzelli JW
J Phys Chem A; 2010 Jul; 114(29):7693-708. PubMed ID: 20604539
[TBL] [Abstract][Full Text] [Related]
18. Transition states for the dimerization of 1,3-cyclohexadiene: a DFT, CASPT2, and CBS-QB3 quantum mechanical investigation.
Ess DH; Hayden AE; Klärner FG; Houk KN
J Org Chem; 2008 Oct; 73(19):7586-92. PubMed ID: 18763823
[TBL] [Abstract][Full Text] [Related]
19. Kinetics of thermoneutral intermolecular hydrogen migration in alkyl radicals.
Ratkiewicz A; Bankiewicz B; Truong TN
Phys Chem Chem Phys; 2010 Sep; 12(36):10988-95. PubMed ID: 20664879
[TBL] [Abstract][Full Text] [Related]
20. 1,3 Geminal interactions as the possible trend setting factors for C-H and C-C bond energies in alkanes. Support from a density functional theory based bond energy decomposition study.
Mitoraj M; Zhu H; Michalak A; Ziegler T
J Org Chem; 2006 Nov; 71(24):9208-11. PubMed ID: 17109549
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
