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192 related items for PubMed ID: 16497022

  • 21. Ab initio and DFT study of the geometric structures and static dipole (hyper)polarizabilities of aromatic anions.
    Castellano O, Bermúdez Y, Giffard M, Mabon G, Cubillan N, Sylla M, Nguyen-Phu X, Hinchliffe A, Soscún H.
    J Phys Chem A; 2005 Nov 17; 109(45):10380-7. PubMed ID: 16833334
    [Abstract] [Full Text] [Related]

  • 22. Hyperpolarizability of GaAs dimer is not negative.
    Maroulis G, Karamanis P, Pouchan C.
    J Chem Phys; 2007 Apr 21; 126(15):154316. PubMed ID: 17461635
    [Abstract] [Full Text] [Related]

  • 23. Reduced basis set for the gold atom in cluster complexes.
    Basch H, Ratner MA.
    J Comput Chem; 2004 May 21; 25(7):899-906. PubMed ID: 15027103
    [Abstract] [Full Text] [Related]

  • 24. Assessment of density functional theory optimized basis sets for gradient corrected functionals to transition metal systems: the case of small Nin (n<or=5) clusters.
    López Arvizu G, Calaminici P.
    J Chem Phys; 2007 May 21; 126(19):194102. PubMed ID: 17523793
    [Abstract] [Full Text] [Related]

  • 25. Study of absorption spectra and (hyper)polarizabilities of SiC(n) and Si(n)C (n=2-6) clusters using density functional response approach.
    Lan YZ, Feng YL.
    J Chem Phys; 2009 Aug 07; 131(5):054509. PubMed ID: 19673576
    [Abstract] [Full Text] [Related]

  • 26. Calculation of static and dynamic linear magnetic response in approximate time-dependent density functional theory.
    Krykunov M, Autschbach J.
    J Chem Phys; 2007 Jan 14; 126(2):024101. PubMed ID: 17228937
    [Abstract] [Full Text] [Related]

  • 27. 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
    [Abstract] [Full Text] [Related]

  • 28. Electrostatic guidelines and molecular tailoring for density functional investigation of structures and energetics of (Li)n clusters.
    Jose J, Gadre SR.
    J Chem Phys; 2008 Oct 28; 129(16):164314. PubMed ID: 19045273
    [Abstract] [Full Text] [Related]

  • 29. Density functional theory investigation of the polarizability and second hyperpolarizability of polydiacetylene and polybutatriene chains: treatment of exact exchange and role of correlation.
    Champagne B, Bulat FA, Yang W, Bonness S, Kirtman B.
    J Chem Phys; 2006 Nov 21; 125(19):194114. PubMed ID: 17129096
    [Abstract] [Full Text] [Related]

  • 30. Fluxional and aromatic behavior in small magic silicon clusters: a full ab initio study of Si(n), Si(n) (1-), Si(n) (2-), and Si(n) (1+), n=6, 10 clusters.
    Zdetsis AD.
    J Chem Phys; 2007 Jul 07; 127(1):014314. PubMed ID: 17627353
    [Abstract] [Full Text] [Related]

  • 31. The coupling constant polarizability and hyperpolarizabilty of 1J(NH) in N-methylacetamide, and its application for the multipole spin-spin coupling constant polarizability/reaction field approach to solvation.
    Kjaer H, Sauer SP, Kongsted J.
    J Comput Chem; 2011 Nov 30; 32(15):3168-74. PubMed ID: 21953553
    [Abstract] [Full Text] [Related]

  • 32. Static and frequency-dependent dipole-dipole polarizabilities of all closed-shell atoms up to radium: a four-component relativistic DFT study.
    Bast R, Hesselmann A, Sałek P, Helgaker T, Saue T.
    Chemphyschem; 2008 Feb 22; 9(3):445-53. PubMed ID: 18224633
    [Abstract] [Full Text] [Related]

  • 33. Ab initio dipole polarizability surfaces of water molecule: static and dynamic at 514.5 nm.
    Avila G.
    J Chem Phys; 2005 Apr 08; 122(14):144310. PubMed ID: 15847525
    [Abstract] [Full Text] [Related]

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  • 37. Molecular structures of the 1,6-disubstituted triptycenes Sb2(C6F4)3 and Bi2(C6F4)3 using gas-phase electron diffraction and ab initio and DFT calculations.
    Wann DA, Hinchley SL, Robertson HE, Al-Jabar NA, Massey AG, Rankin DW.
    Dalton Trans; 2006 Apr 07; (13):1654-9. PubMed ID: 16547540
    [Abstract] [Full Text] [Related]

  • 38. Nonmetallic electronegativity equalization and point-dipole interaction model including exchange interactions for molecular dipole moments and polarizabilities.
    Smalø HS, Astrand PO, Jensen L.
    J Chem Phys; 2009 Jul 28; 131(4):044101. PubMed ID: 19655831
    [Abstract] [Full Text] [Related]

  • 39. Electric deflection studies on lead clusters.
    Schäfer S, Heiles S, Becker JA, Schäfer R.
    J Chem Phys; 2008 Jul 28; 129(4):044304. PubMed ID: 18681643
    [Abstract] [Full Text] [Related]

  • 40. Thermodynamic properties of the C5, C6, and C8 n-alkanes from ab initio electronic structure theory.
    Pollack L, Windus TL, de Jong WA, Dixon DA.
    J Phys Chem A; 2005 Aug 11; 109(31):6934-8. PubMed ID: 16834051
    [Abstract] [Full Text] [Related]

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