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318 related items for PubMed ID: 16821992

  • 1. Periodic Hartree-Fock and density functional theory calculations for Li-doped polyacetylene chains.
    Ramírez-Solís A, Zicovich-Wilson CM, Kirtman B.
    J Chem Phys; 2006 Jun 28; 124(24):244703. PubMed ID: 16821992
    [Abstract] [Full Text] [Related]

  • 2. Periodic density functional theory studies of Li-doped polythiophene: dependence of electronic and structural properties on dopant concentration.
    Ramírez-Solís A, Kirtman B, Bernal-Jáquez R, Zicovich-Wilson CM.
    J Chem Phys; 2009 Apr 28; 130(16):164904. PubMed ID: 19405627
    [Abstract] [Full Text] [Related]

  • 3. Efficient evaluation of analytic vibrational frequencies in Hartree-Fock and density functional theory for periodic nonconducting systems.
    Izmaylov AF, Scuseria GE.
    J Chem Phys; 2007 Oct 14; 127(14):144106. PubMed ID: 17935385
    [Abstract] [Full Text] [Related]

  • 4. Correlation induced insulator to metal transition: a systematic density functional study on highly doped n-type trans-polyacetylene.
    Sen S, Chakrabarti S.
    J Chem Phys; 2006 Jan 21; 124(3):034702. PubMed ID: 16438595
    [Abstract] [Full Text] [Related]

  • 5. Role of charge transfer interaction and conjugation length on electrical polarizability of doped trans-polyacetylene oligomers.
    Sen S, Chakrabarti S.
    J Phys Chem A; 2007 Nov 22; 111(46):11867-72. PubMed ID: 17960919
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  • 6. Hole localization in Al doped silica: A DFT + U description.
    Nolan M, Watson GW.
    J Chem Phys; 2006 Oct 14; 125(14):144701. PubMed ID: 17042625
    [Abstract] [Full Text] [Related]

  • 7. Electronic charge density analysis of Li-doped polyacetylene: molecular vs periodic descriptions and nature of Li-to-chain bonding.
    Hô M, Navarrete-López AM, Zicovich-Wilson CM, Ramírez-Solís A.
    J Phys Chem B; 2013 Jan 17; 117(2):725-30. PubMed ID: 23259816
    [Abstract] [Full Text] [Related]

  • 8. Influence of molecular geometry, exchange-correlation functional, and solvent effects in the modeling of vertical excitation energies in phthalocyanines using time-dependent density functional theory (TDDFT) and polarized continuum model TDDFT methods: can modern computational chemistry methods explain experimental controversies?
    Nemykin VN, Hadt RG, Belosludov RV, Mizuseki H, Kawazoe Y.
    J Phys Chem A; 2007 Dec 20; 111(50):12901-13. PubMed ID: 18004829
    [Abstract] [Full Text] [Related]

  • 9. A first principles calculations and experimental study of the ground- and excited-state properties of ladder oligo(p-aniline)s.
    Belletête M, Durocher G, Hamel S, Côte M, Wakim S, Leclerc M.
    J Chem Phys; 2005 Mar 08; 122(10):104303. PubMed ID: 15839725
    [Abstract] [Full Text] [Related]

  • 10. Computational investigation of adsorption of molecular hydrogen on lithium-doped corannulene.
    Zhang Y, Scanlon LG, Rottmayer MA, Balbuena PB.
    J Phys Chem B; 2006 Nov 16; 110(45):22532-41. PubMed ID: 17091998
    [Abstract] [Full Text] [Related]

  • 11. Ionic conductivity of Li2B4O7.
    Islam MM, Bredow T, Minot C.
    J Phys Chem B; 2006 Sep 07; 110(35):17518-23. PubMed ID: 16942093
    [Abstract] [Full Text] [Related]

  • 12. Importance of chain-chain interactions on the band gap of trans-polyacetylene as predicted by second-order perturbation theory.
    Pino R, Scuseria GE.
    J Chem Phys; 2004 Oct 22; 121(16):8113-9. PubMed ID: 15485275
    [Abstract] [Full Text] [Related]

  • 13. Structures and large NLO responses of new electrides: Li-doped fluorocarbon chain.
    Xu HL, Li ZR, Wu D, Wang BQ, Li Y, Gu FL, Aoki Y.
    J Am Chem Soc; 2007 Mar 14; 129(10):2967-70. PubMed ID: 17305338
    [Abstract] [Full Text] [Related]

  • 14. Intermolecular potentials of the silane dimer calculated with Hartree-Fock theory, Møller-Plesset perturbation theory, and density functional theory.
    Pai CC, Li AH, Chao SD.
    J Phys Chem A; 2007 Nov 22; 111(46):11922-9. PubMed ID: 17963367
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