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Journal Abstract Search

587 related items for PubMed ID: 23972228

  • 1. 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]

  • 2. 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]

  • 3. 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]

  • 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. 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]

  • 6. 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]

  • 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. 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]

  • 9. Nearly degenerate isomers of C(BH)2: cumulene, carbene, or carbone?
    Barua SR, Allen WD, Kraka E, Jerabek P, Sure R, Frenking G.
    Chemistry; 2013 Nov 18; 19(47):15941-54. PubMed ID: 24123325
    [Abstract] [Full Text] [Related]

  • 10. 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]

  • 11. The highly anharmonic BH5 potential energy surface characterized in the ab initio limit.
    Schuurman MS, Allen WD, Schleyer Pv, Schaefer HF.
    J Chem Phys; 2005 Mar 08; 122(10):104302. PubMed ID: 15836311
    [Abstract] [Full Text] [Related]

  • 12. The Beryllium tetramer: profiling an elusive molecule.
    Ascik PN, Wilke JJ, Simmonett AC, Yamaguchi Y, Schaefer HF.
    J Chem Phys; 2011 Feb 21; 134(7):074110. PubMed ID: 21341831
    [Abstract] [Full Text] [Related]

  • 13. Is HO3 minimum cis or trans? An analytic full-dimensional ab initio isomerization path.
    Varandas AJ.
    Phys Chem Chem Phys; 2011 May 28; 13(20):9796-811. PubMed ID: 21487618
    [Abstract] [Full Text] [Related]

  • 14. Elementary constituents of microdevices: the Ge2H fragment.
    Wang H, Wang S, Yamaguchi Y, Schaefer HF.
    J Chem Phys; 2006 Oct 28; 125(16):164317. PubMed ID: 17092083
    [Abstract] [Full Text] [Related]

  • 15. High-level ab initio predictions for the ionization energy, bond dissociation energies, and heats of formation of nickel carbide (NiC) and its cation (NiC+).
    Lau KC, Chang YC, Shi X, Ng CY.
    J Chem Phys; 2010 Sep 21; 133(11):114304. PubMed ID: 20866136
    [Abstract] [Full Text] [Related]

  • 16. Correlated ab initio investigations on the intermolecular and intramolecular potential energy surfaces in the ground electronic state of the O2(-)(X2Πg)-HF(X1Σ+) complex.
    Fawzy WM, Elsayed M, Zhang Y.
    J Chem Phys; 2013 Jan 07; 138(1):014304. PubMed ID: 23298038
    [Abstract] [Full Text] [Related]

  • 17. 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]

  • 18. 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]

  • 19. 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]

  • 20. 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]

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