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303 related items for PubMed ID: 17608394

  • 1. HNNC radical and its role in the CH+N2 reaction.
    Berman MR, Tsuchiya T, Gregusova A, Perera SA, Bartlett RJ.
    J Phys Chem A; 2007 Jul 26; 111(29):6894-9. PubMed ID: 17608394
    [Abstract] [Full Text] [Related]

  • 2. Computational investigation of the conrotatory and disrotatory isomerization channels of bicyclo[1.1.0]butane to buta-1,3-diene: a completely renormalized coupled-cluster study.
    Kinal A, Piecuch P.
    J Phys Chem A; 2007 Feb 01; 111(4):734-42. PubMed ID: 17249766
    [Abstract] [Full Text] [Related]

  • 3. Variational formulation of perturbative explicitly-correlated coupled-cluster methods.
    Torheyden M, Valeev EF.
    Phys Chem Chem Phys; 2008 Jun 21; 10(23):3410-20. PubMed ID: 18535724
    [Abstract] [Full Text] [Related]

  • 4. An ab initio benchmark study of hydrogen bonded formamide dimers.
    Frey JA, Leutwyler S.
    J Phys Chem A; 2006 Nov 16; 110(45):12512-8. PubMed ID: 17091957
    [Abstract] [Full Text] [Related]

  • 5. Accurate intermolecular ground state potential of the Ne-N2 van der Waals complex.
    Munteanu CR, López Cacheiro J, Fernández B.
    J Chem Phys; 2004 May 15; 120(19):9104-12. PubMed ID: 15267846
    [Abstract] [Full Text] [Related]

  • 6. Quantum chemical calculations of the Cl- + CH3I --> CH3Cl + I- potential energy surface.
    Zhang J, Lourderaj U, Addepalli SV, de Jong WA, Hase WL.
    J Phys Chem A; 2009 Mar 12; 113(10):1976-84. PubMed ID: 19115824
    [Abstract] [Full Text] [Related]

  • 7. Theoretical prediction of the heats of formation of C2H5O* radicals derived from ethanol and of the kinetics of beta-C-C scission in the ethoxy radical.
    Matus MH, Nguyen MT, Dixon DA.
    J Phys Chem A; 2007 Jan 11; 111(1):113-26. PubMed ID: 17201394
    [Abstract] [Full Text] [Related]

  • 8. Theoretical study on isomeric stabilities of C2H2Si and its ionization potentials and electron affinities.
    Ikuta S, Saitoh T, Wakamatsu S.
    J Chem Phys; 2004 Aug 22; 121(8):3478-85. PubMed ID: 15303912
    [Abstract] [Full Text] [Related]

  • 9. Kinetics of CH + N2 revisited with multireference methods.
    Harding LB, Klippenstein SJ, Miller JA.
    J Phys Chem A; 2008 Jan 24; 112(3):522-32. PubMed ID: 18171038
    [Abstract] [Full Text] [Related]

  • 10. Ab initio molecular orbital study of structures and energetics of Si(3)H(2), Si(3)H(2) (+), and Si(3)H(2) (-).
    Ikuta S, Wakamatsu S.
    J Chem Phys; 2004 Jun 15; 120(23):11071-81. PubMed ID: 15268137
    [Abstract] [Full Text] [Related]

  • 11. Ab initio and direct dynamics studies of the reaction of singlet methylene with acetylene and the lifetime of the cyclopropene complex.
    Yu HG, Muckerman JT.
    J Phys Chem A; 2005 Mar 10; 109(9):1890-6. PubMed ID: 16833521
    [Abstract] [Full Text] [Related]

  • 12. A quantum chemistry study of the Cl atom reaction with formaldehyde.
    Gruber-Stadler M, Mühlhäuser M, Sellevåg SR, Nielsen CJ.
    J Phys Chem A; 2008 Jan 10; 112(1):9-22. PubMed ID: 18069803
    [Abstract] [Full Text] [Related]

  • 13. Determining the energy gap between the cis and trans isomers of HO3- using geometry optimization within the anti-Hermitian contracted Schrödinger and coupled cluster methods.
    Mazziotti DA.
    J Phys Chem A; 2007 Dec 13; 111(49):12635-40. PubMed ID: 17997537
    [Abstract] [Full Text] [Related]

  • 14. 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 16; 112(41):10386-98. PubMed ID: 18816037
    [Abstract] [Full Text] [Related]

  • 15. The problematic C2H4+F2 reaction barrier.
    Feng H, Allen WD.
    J Chem Phys; 2010 Mar 07; 132(9):094304. PubMed ID: 20210395
    [Abstract] [Full Text] [Related]

  • 16. A comparative assessment of the perturbative and renormalized coupled cluster theories with a noniterative treatment of triple excitations for thermochemical kinetics, including a study of basis set and core correlation effects.
    Zheng J, Gour JR, Lutz JJ, Włoch M, Piecuch P, Truhlar DG.
    J Chem Phys; 2008 Jan 28; 128(4):044108. PubMed ID: 18247931
    [Abstract] [Full Text] [Related]

  • 17. Theoretical study of the mechanism and rate constant of the B + CO2 reaction.
    Poully B, Bergeat A, Hannachi Y.
    J Phys Chem A; 2008 Sep 04; 112(35):8148-53. PubMed ID: 18698740
    [Abstract] [Full Text] [Related]

  • 18. The heats of formation of diazene, hydrazine, N2H3+, N2H5+, N2H, and N2H3 and the Methyl Derivatives CH3NNH, CH3NNCH3, and CH3HNNHCH3.
    Matus MH, Arduengo AJ, Dixon DA.
    J Phys Chem A; 2006 Aug 24; 110(33):10116-21. PubMed ID: 16913686
    [Abstract] [Full Text] [Related]

  • 19. Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals: The CCSD(T)R12 model.
    Valeev EF, Daniel Crawford T.
    J Chem Phys; 2008 Jun 28; 128(24):244113. PubMed ID: 18601323
    [Abstract] [Full Text] [Related]

  • 20. Ab initio study of hydrogen-bond formation between aliphatic and phenolic hydroxy groups and selected amino acid side chains.
    Nagy PI, Erhardt PW.
    J Phys Chem A; 2008 May 08; 112(18):4342-54. PubMed ID: 18373368
    [Abstract] [Full Text] [Related]

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