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588 related items for PubMed ID: 22559478

  • 1. The lowest-lying electronic singlet and triplet potential energy surfaces for the HNO-NOH system: energetics, unimolecular rate constants, tunneling and kinetic isotope effects for the isomerization and dissociation reactions.
    Bozkaya U, Turney JM, Yamaguchi Y, Schaefer HF.
    J Chem Phys; 2012 Apr 28; 136(16):164303. PubMed ID: 22559478
    [Abstract] [Full Text] [Related]

  • 2. The barrier height, unimolecular rate constant, and lifetime for the dissociation of HN(2).
    Bozkaya U, Turney JM, Yamaguchi Y, Schaefer HF.
    J Chem Phys; 2010 Feb 14; 132(6):064308. PubMed ID: 20151744
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  • 3. Low-lying triplet states of diphosphene and diphosphinylidene.
    Lu T, Hao Q, Simmonett AC, Evangelista FA, Yamaguchi Y, Fang DC, Schaefer HF.
    J Phys Chem A; 2010 Oct 14; 114(40):10850-6. PubMed ID: 20836526
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  • 4. 1-Germavinylidene (Ge═CH2), germyne (HGeCH), and 2-germavinylidene (H2Ge═C) molecules and isomerization reactions among them: anharmonic rovibrational analyses.
    Hao Q, Lu T, Wilke JJ, Simmonett AC, Yamaguchi Y, Fang DC, Schaefer HF.
    J Phys Chem A; 2012 May 10; 116(18):4578-89. PubMed ID: 22490267
    [Abstract] [Full Text] [Related]

  • 5. New insight into the gas-phase bimolecular self-reaction of the HOO radical.
    Anglada JM, Olivella S, Solé A.
    J Phys Chem A; 2007 Mar 08; 111(9):1695-704. PubMed ID: 17290977
    [Abstract] [Full Text] [Related]

  • 6. Characterization of singlet ground and low-lying electronic excited states of phosphaethyne and isophosphaethyne.
    Ingels JB, Turney JM, Richardson NA, Yamaguchi Y, Schaefer HF.
    J Chem Phys; 2006 Sep 14; 125(10):104306. PubMed ID: 16999525
    [Abstract] [Full Text] [Related]

  • 7. Ab initio kinetics of the reaction of HCO with NO: abstraction versus association/elimination mechanism.
    Xu ZF, Hsu CH, Lin MC.
    J Chem Phys; 2005 Jun 15; 122(23):234308. PubMed ID: 16008442
    [Abstract] [Full Text] [Related]

  • 8. Heats of formation of triplet ethylene, ethylidene, and acetylene.
    Nguyen MT, Matus MH, Lester WA, Dixon DA.
    J Phys Chem A; 2008 Mar 13; 112(10):2082-7. PubMed ID: 18047300
    [Abstract] [Full Text] [Related]

  • 9. The HCSHSC and HCS+HSC+ systems: molecular properties, isomerization, and energetics.
    Puzzarini C.
    J Chem Phys; 2005 Jul 08; 123(2):24313. PubMed ID: 16050751
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  • 12. Theoretical study on the reaction mechanisms of CH3O- with O2(X3Σ(g)-) and O2(a1Δ(g)).
    Lin HX, Liang HL, Chen GH, Gu FL, Liu WG, Ni SF.
    J Phys Chem A; 2012 Nov 29; 116(47):11656-67. PubMed ID: 23126300
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  • 13. Can the C(5)H(5) + C(5)H(5) --> C(10)H(10) --> C(10)H(9) + H/C(10)H(8) + H(2) reaction produce naphthalene? An Ab initio/RRKM study.
    Mebel AM, Kislov VV.
    J Phys Chem A; 2009 Sep 10; 113(36):9825-33. PubMed ID: 19681629
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  • 14. The reaction of tricarbon with acetylene: an ab initio/RRKM study of the potential energy surface and product branching ratios.
    Mebel AM, Kim GS, Kislov VV, Kaiser RI.
    J Phys Chem A; 2007 Jul 26; 111(29):6704-12. PubMed ID: 17391012
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  • 15. A benchmark theoretical study of the electronic ground state and of the singlet-triplet split of benzene and linear acenes.
    Hajgató B, Szieberth D, Geerlings P, De Proft F, Deleuze MS.
    J Chem Phys; 2009 Dec 14; 131(22):224321. PubMed ID: 20001050
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  • 16. Focal point analysis of the singlet-triplet energy gap of octacene and larger acenes.
    Hajgató B, Huzak M, Deleuze MS.
    J Phys Chem A; 2011 Aug 25; 115(33):9282-93. PubMed ID: 21755960
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  • 18. Molecular dynamics investigations of ozone on an ab initio potential energy surface with the utilization of pattern-recognition neural network for accurate determination of product formation.
    Le HM, Dinh TS, Le HV.
    J Phys Chem A; 2011 Oct 13; 115(40):10862-70. PubMed ID: 21888438
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