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Journal Abstract Search

265 related items for PubMed ID: 20836526

  • 1. 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
    [Abstract] [Full Text] [Related]

  • 2. Diphosphene and diphosphinylidene.
    Lu T, Simmonett AC, Evangelista FA, Yamaguchi Y, Schaefer HF.
    J Phys Chem A; 2009 Nov 26; 113(47):13227-36. PubMed ID: 19594123
    [Abstract] [Full Text] [Related]

  • 3. Triplet states of cyclopropenylidene and its isomers.
    Wu Q, Cheng Q, Yamaguchi Y, Li Q, Schaefer HF.
    J Chem Phys; 2010 Jan 28; 132(4):044308. PubMed ID: 20113034
    [Abstract] [Full Text] [Related]

  • 4. Application of equation-of-motion coupled-cluster methods to low-lying singlet and triplet electronic states of HBO and BOH.
    DeYonker NJ, Li S, Yamaguchi Y, Schaefer HF, Crawford TD, King RA, Peterson KA.
    J Chem Phys; 2005 Jun 15; 122(23):234316. PubMed ID: 16008450
    [Abstract] [Full Text] [Related]

  • 5. 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]

  • 6. 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]

  • 7. Structures and energetics of H(6)(+) clusters.
    Hao Q, Simmonett AC, Yamaguchi Y, Fang DC, Schaefer HF.
    J Phys Chem A; 2009 Dec 03; 113(48):13608-20. PubMed ID: 19852448
    [Abstract] [Full Text] [Related]

  • 8. Intersystem crossings of the triplet and singlet States in cobalt and copper mononitrosyls.
    Uzunova EL.
    J Phys Chem A; 2009 Oct 22; 113(42):11266-72. PubMed ID: 19788202
    [Abstract] [Full Text] [Related]

  • 9. 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]

  • 10. Characterization of the X2A1, A2B1, and X2Pi electronic states of the Ga2H molecule and the X2A' and A 2A" isomerization transition states connecting the three minima.
    Wang H, Wang S, Yan G, Yamaguchi Y, Schaefer HF.
    J Chem Phys; 2006 Jan 28; 124(4):044309. PubMed ID: 16460164
    [Abstract] [Full Text] [Related]

  • 11. Dehydrophenylnitrenes: quartet versus doublet states.
    Bettinger HF, Sander W.
    J Am Chem Soc; 2003 Aug 13; 125(32):9726-33. PubMed ID: 12904038
    [Abstract] [Full Text] [Related]

  • 12. Characterization of the HSiN_HNSi system in its electronic ground state.
    Lind MC, Pickard FC, Ingels JB, Paul A, Yamaguchi Y, Schaefer HF.
    J Chem Phys; 2009 Mar 14; 130(10):104301. PubMed ID: 19292528
    [Abstract] [Full Text] [Related]

  • 13. Thermochemistry of the HOSO radical, a key intermediate in fossil fuel combustion.
    Wheeler SE, Schaefer HF.
    J Phys Chem A; 2009 Jun 18; 113(24):6779-88. PubMed ID: 19459665
    [Abstract] [Full Text] [Related]

  • 14. 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]

  • 15. BeCH2: the simplest metal carbene. High levels of theory.
    Qiu Y, Sokolov AY, Yamaguchi Y, Schaefer HF.
    J Phys Chem A; 2013 Sep 26; 117(38):9266-73. PubMed ID: 23972228
    [Abstract] [Full Text] [Related]

  • 16. Characterization of the BNNO Radical.
    Cheng Q, Simmonett AC, Evangelista FA, Yamaguchi Y, Schaefer HF.
    J Chem Theory Comput; 2010 Jun 08; 6(6):1915-23. PubMed ID: 26615850
    [Abstract] [Full Text] [Related]

  • 17. Automerization reaction of cyclobutadiene and its barrier height: an ab initio benchmark multireference average-quadratic coupled cluster study.
    Eckert-Maksić M, Vazdar M, Barbatti M, Lischka H, Maksić ZB.
    J Chem Phys; 2006 Aug 14; 125(6):64310. PubMed ID: 16942289
    [Abstract] [Full Text] [Related]

  • 18. Unusual isomers of disilacyclopropenylidene (Si2CH2).
    Wu Q, Hao Q, Yamaguchi Y, Li Q, Fang DC, Schaefer HF.
    J Phys Chem A; 2010 Jul 08; 114(26):7102-9. PubMed ID: 20540500
    [Abstract] [Full Text] [Related]

  • 19. Coupled cluster investigation on the low-lying electronic states of CuCN and CuNC and the ground state barrier to isomerization.
    Paul A, Yamaguchi Y, Schaefer HF.
    J Chem Phys; 2007 Oct 21; 127(15):154324. PubMed ID: 17949166
    [Abstract] [Full Text] [Related]

  • 20. Singlet-triplet energy splitting and excited states of phenylnitrene.
    Winkler M.
    J Phys Chem A; 2008 Sep 18; 112(37):8649-53. PubMed ID: 18714972
    [Abstract] [Full Text] [Related]

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