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262 related items for PubMed ID: 16942289

  • 1. 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]

  • 2. The isomerization barrier in cyanocyclobutadienes: an ab initio multireference average quadratic coupled cluster study.
    Eckert-Maksić M, Lischka H, Maksić ZB, Vazdar M.
    J Phys Chem A; 2009 Jul 23; 113(29):8351-8. PubMed ID: 19569708
    [Abstract] [Full Text] [Related]

  • 3. 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]

  • 4. 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
    [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. 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]

  • 7. 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]

  • 8. Theoretical study on germanium cyanide radical GeCN and its ions.
    Wang Q, Ding YH, Sun CC.
    J Chem Phys; 2005 May 22; 122(20):204305. PubMed ID: 15945722
    [Abstract] [Full Text] [Related]

  • 9. The ground and two lowest-lying singlet excited electronic states of copper hydroxide (CuOH).
    Wang S, Paul A, DeYonker NJ, Yamaguchi Y, Schaefer HF.
    J Chem Phys; 2005 Jul 01; 123(1):014313. PubMed ID: 16035841
    [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]

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  • 13. Computational studies on the ground and excited states of BrOOBr.
    Li Y, Vo CK.
    J Chem Phys; 2006 May 28; 124(20):204309. PubMed ID: 16774334
    [Abstract] [Full Text] [Related]

  • 14. The singlet electronic ground state isomers of dialuminum monoxide: AlOAl, AlAlO, and the transition state connecting them.
    Turney JM, Sari L, Yamaguchi Y, Schaefer HF.
    J Chem Phys; 2005 Mar 01; 122(9):094304. PubMed ID: 15836125
    [Abstract] [Full Text] [Related]

  • 15. 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]

  • 16. 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]

  • 17. The electronic structure and energetics of V(+)-benzene half-sandwiches of different multiplicities: Comparative multireference and single-reference theoretical study.
    Polestshuk PM, Dem'yanov PI, Ryabinkin IG.
    J Chem Phys; 2008 Aug 07; 129(5):054307. PubMed ID: 18698900
    [Abstract] [Full Text] [Related]

  • 18. Sigma- and pi-bond strengths in main group 3-5 compounds.
    Grant DJ, Dixon DA.
    J Phys Chem A; 2006 Nov 30; 110(47):12955-62. PubMed ID: 17125312
    [Abstract] [Full Text] [Related]

  • 19. Triplet pathways in diarylethene photochromism: photophysical and computational study of dyads containing ruthenium(II) polypyridine and 1,2-bis(2-methylbenzothiophene-3-yl)maleimide units.
    Indelli MT, Carli S, Ghirotti M, Chiorboli C, Ravaglia M, Garavelli M, Scandola F.
    J Am Chem Soc; 2008 Jun 11; 130(23):7286-99. PubMed ID: 18479107
    [Abstract] [Full Text] [Related]

  • 20. Ab initio n-electron valence state perturbation theory study of the adiabatic transitions in carbonyl molecules: formaldehyde, acetaldehyde, and acetone.
    Angeli C, Borini S, Ferrighi L, Cimiraglia R.
    J Chem Phys; 2005 Mar 15; 122(11):114304. PubMed ID: 15836212
    [Abstract] [Full Text] [Related]

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