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111 related items for PubMed ID: 16392564

  • 1. Computational study of the reaction of N(2D) atoms with CH2F radicals: an example of a barrier-free reaction involving very high internal energies.
    Cimas A, Rayón VM, Aschi M, Barrientos C, Sordo JA, Largo A.
    J Chem Phys; 2005 Sep 15; 123(11):114312. PubMed ID: 16392564
    [Abstract] [Full Text] [Related]

  • 2. A computational study of the reaction of ground-state nitrogen atoms with chloromethyl radicals.
    Cimas A, Rayón VM, Aschi M, Barrientos C, Sordo JA, Largo A.
    J Phys Chem A; 2005 Jul 28; 109(29):6540-8. PubMed ID: 16834000
    [Abstract] [Full Text] [Related]

  • 3. The reaction of nitrogen atoms with methyl radicals: Are spin-forbidden channels important?
    Cimas A, Largo A.
    J Phys Chem A; 2006 Sep 21; 110(37):10912-20. PubMed ID: 16970389
    [Abstract] [Full Text] [Related]

  • 4. Experimental and modelling study of the multichannel thermal dissociations of CH3F and CH2F.
    Cobos CJ, Knight G, Sölter L, Tellbach E, Troe J.
    Phys Chem Chem Phys; 2018 Jan 24; 20(4):2627-2636. PubMed ID: 29319102
    [Abstract] [Full Text] [Related]

  • 5. Accurate ab initio potential energy surface, thermochemistry, and dynamics of the F(-) + CH3F SN2 and proton-abstraction reactions.
    Szabó I, Telekes H, Czakó G.
    J Chem Phys; 2015 Jun 28; 142(24):244301. PubMed ID: 26133422
    [Abstract] [Full Text] [Related]

  • 6. Accurate calculation and modeling of the adiabatic connection in density functional theory.
    Teale AM, Coriani S, Helgaker T.
    J Chem Phys; 2010 Apr 28; 132(16):164115. PubMed ID: 20441266
    [Abstract] [Full Text] [Related]

  • 7. Thermal rearrangements of 1-ethynyl-2-methylcyclopropane: a computational study.
    Bozkaya U, Özkan İ.
    J Phys Chem A; 2012 Mar 29; 116(12):3274-81. PubMed ID: 22385400
    [Abstract] [Full Text] [Related]

  • 8. Potential energy surfaces for rearrangements of Berson trimethylenemethanes.
    Bozkaya U, Ozkan I.
    J Phys Chem A; 2012 Mar 08; 116(9):2309-21. PubMed ID: 22316430
    [Abstract] [Full Text] [Related]

  • 9. Ab initio study of the reactions of Ga(2P, 2S, and 2P) with methane.
    Pacheco-Sanchez JH, Luna-Garcia H, Castillo S.
    J Chem Phys; 2004 Mar 01; 120(9):4240-6. PubMed ID: 15268591
    [Abstract] [Full Text] [Related]

  • 10. Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell pi-conjugated systems.
    Champagne B, Botek E, Nakano M, Nitta T, Yamaguchi K.
    J Chem Phys; 2005 Mar 15; 122(11):114315. PubMed ID: 15839724
    [Abstract] [Full Text] [Related]

  • 11. Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes.
    Maranzana A, Giordana A, Indarto A, Tonachini G, Barone V, Causà M, Pavone M.
    J Chem Phys; 2013 Dec 28; 139(24):244306. PubMed ID: 24387369
    [Abstract] [Full Text] [Related]

  • 12. Computational study of H2 and O2 production from water splitting by small (MO2)n clusters (M = Ti, Zr, Hf).
    Fang Z, Dixon DA.
    J Phys Chem A; 2013 Apr 25; 117(16):3539-55. PubMed ID: 23544659
    [Abstract] [Full Text] [Related]

  • 13. Why [(eta5-C5Me(n)H5-n)2Ti]2(micro2,eta2,eta2-N2) can not add a H2 molecule to the side-on-coordinated N2 while its Zr and Hf analogues can? insights from computational studies.
    Musaev DG, Bobadova-Parvanova P, Morokuma K.
    Inorg Chem; 2007 Apr 02; 46(7):2709-15. PubMed ID: 17341066
    [Abstract] [Full Text] [Related]

  • 14. Are insertion compounds of CH2CHF and the rare gases stable? A computational study.
    McDowell SA.
    J Chem Phys; 2004 May 15; 120(19):9077-9. PubMed ID: 15267842
    [Abstract] [Full Text] [Related]

  • 15. Reactivity of borylenes toward ethyne, ethene, and methane.
    Krasowska M, Bettinger HF.
    J Am Chem Soc; 2012 Oct 17; 134(41):17094-103. PubMed ID: 23035732
    [Abstract] [Full Text] [Related]

  • 16. Computational Study of Molecular Hydrogen Adsorption over Small (MO2) n Nanoclusters (M = Ti, Zr, Hf; n = 1 to 4).
    Fang Z, Vasiliu M, Peterson KA, Dixon DA.
    J Phys Chem A; 2018 May 03; 122(17):4338-4349. PubMed ID: 29634266
    [Abstract] [Full Text] [Related]

  • 17. A diabatic representation including both valence nonadiabatic interactions and spin-orbit effects for reaction dynamics.
    Valero R, Truhlar DG.
    J Phys Chem A; 2007 Sep 06; 111(35):8536-51. PubMed ID: 17691756
    [Abstract] [Full Text] [Related]

  • 18. Theoretical Investigation of the Reaction Paths of the Aluminum Cluster Cation with Water Molecule in the Gas Phase: A Facile Route for Dihydrogen Release.
    Moc J.
    J Phys Chem A; 2015 Aug 13; 119(32):8683-91. PubMed ID: 26200102
    [Abstract] [Full Text] [Related]

  • 19. An accurate potential energy surface for the F + H2 → HF + H reaction by the coupled-cluster method.
    Chen J, Sun Z, Zhang DH.
    J Chem Phys; 2015 Jan 14; 142(2):024303. PubMed ID: 25591349
    [Abstract] [Full Text] [Related]

  • 20. Improved supermolecular second order Møller-Plesset intermolecular interaction energies using time-dependent density functional response theory.
    Hesselmann A.
    J Chem Phys; 2008 Apr 14; 128(14):144112. PubMed ID: 18412428
    [Abstract] [Full Text] [Related]

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