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510 related items for PubMed ID: 19440620

  • 1. The ab initio assigning of the vibrational probing modes of tryptophan: linear shifting of approximate anharmonic frequencies vs. multiplicative scaling of harmonic frequencies.
    Kabelác M, Hobza P, Spirko V.
    Phys Chem Chem Phys; 2009 May 28; 11(20):3921-6. PubMed ID: 19440620
    [Abstract] [Full Text] [Related]

  • 2. Vibrational spectroscopy of the G...C base pair: experiment, harmonic and anharmonic calculations, and the nature of the anharmonic couplings.
    Brauer B, Gerber RB, Kabelác M, Hobza P, Bakker JM, Abo Riziq AG, de Vries MS.
    J Phys Chem A; 2005 Aug 11; 109(31):6974-84. PubMed ID: 16834057
    [Abstract] [Full Text] [Related]

  • 3. Assigning the NH stretches of the guanine tautomers using adiabatic separation: CCSD(T) benchmark calculations.
    Nachtigallová D, Hobza P, Spirko V.
    J Phys Chem A; 2008 Mar 06; 112(9):1854-6. PubMed ID: 18269271
    [Abstract] [Full Text] [Related]

  • 4. Vibrational spectroscopy of protonated imidazole and its complexes with water molecules: ab initio anharmonic calculations and experiments.
    Adesokan AA, Chaban GM, Dopfer O, Gerber RB.
    J Phys Chem A; 2007 Aug 09; 111(31):7374-81. PubMed ID: 17500546
    [Abstract] [Full Text] [Related]

  • 5. An ab initio and DFT study of structure and vibrational spectra of disiloxane H3SiOSiH3 conformers. Comparison to experimental data.
    Carteret C, Labrosse A, Assfeld X.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Aug 09; 67(5):1421-9. PubMed ID: 17150406
    [Abstract] [Full Text] [Related]

  • 6. Vibrational spectrum of katoite Ca3Al2[(OH)4]3: a periodic ab initio study.
    Orlando R, Torres FJ, Pascale F, Ugliengo P, Zicovich-Wilson C, Dovesi R.
    J Phys Chem B; 2006 Jan 19; 110(2):692-701. PubMed ID: 16471590
    [Abstract] [Full Text] [Related]

  • 7. Flexibility of the saturated five-membered ring in 2,5-pyrrolidinedione (succinimide): electron diffraction and quantum-chemical studies with use of vibrational spectroscopy data.
    Vogt N, Khaikin LS, Grikina OE, Karasev NM, Vogt J, Vilkov LV.
    J Phys Chem A; 2009 Feb 05; 113(5):931-7. PubMed ID: 19123844
    [Abstract] [Full Text] [Related]

  • 8. Gas-phase vibrational spectroscopy and ab initio study of organophosphorus compounds: discrimination between species and conformers.
    Cuisset A, Mouret G, Pirali O, Roy P, Cazier F, Nouali H, Demaison J.
    J Phys Chem B; 2008 Oct 02; 112(39):12516-25. PubMed ID: 18781711
    [Abstract] [Full Text] [Related]

  • 9. High level ab initio study of the structure and vibrational spectra of HO(2)NO(2).
    Matthews J, Sinha A, Francisco JS.
    J Chem Phys; 2004 Sep 22; 121(12):5720-7. PubMed ID: 15366995
    [Abstract] [Full Text] [Related]

  • 10. Anharmonic vibrational spectroscopy calculations for proton-bound amino acid dimers.
    Adesokan AA, Gerber RB.
    J Phys Chem A; 2009 Mar 12; 113(10):1905-12. PubMed ID: 19061325
    [Abstract] [Full Text] [Related]

  • 11. Density-functional theory study of vibrational relaxation of CO stretching excitation on Si(100).
    Sakong S, Kratzer P, Han X, Lass K, Weingart O, Hasselbrink E.
    J Chem Phys; 2008 Nov 07; 129(17):174702. PubMed ID: 19045365
    [Abstract] [Full Text] [Related]

  • 12. Multiple anharmonic vibrational probes of sugar structure and dynamics.
    Cai K, Wang J.
    J Phys Chem B; 2009 Feb 12; 113(6):1681-92. PubMed ID: 19152255
    [Abstract] [Full Text] [Related]

  • 13. Anharmonic OH vibrations in Mg(OH)2 (brucite): two-dimensional calculations and crystal-induced blueshift.
    Hermansson K, Probst MM, Gajewski G, Mitev PD.
    J Chem Phys; 2009 Dec 28; 131(24):244517. PubMed ID: 20059089
    [Abstract] [Full Text] [Related]

  • 14. Anharmonic effects in IR, Raman, and Raman optical activity spectra of alanine and proline zwitterions.
    Danecek P, Kapitán J, Baumruk V, Bednárová L, Kopecký V, Bour P.
    J Chem Phys; 2007 Jun 14; 126(22):224513. PubMed ID: 17581069
    [Abstract] [Full Text] [Related]

  • 15. Full-dimensional, ab initio potential energy and dipole moment surfaces for water.
    Wang Y, Shepler BC, Braams BJ, Bowman JM.
    J Chem Phys; 2009 Aug 07; 131(5):054511. PubMed ID: 19673578
    [Abstract] [Full Text] [Related]

  • 16. Vibrational analysis of glycine radical: a comparative ab initio static and dynamic study.
    Carbonniere P, Dargelos A, Ciofini I, Adamo C, Pouchan C.
    Phys Chem Chem Phys; 2009 Jun 07; 11(21):4375-84. PubMed ID: 19458841
    [Abstract] [Full Text] [Related]

  • 17. 2D calculation of anharmonic OH vibrations in a layered hydroxide crystal.
    Gajewski G, Mitev PD, Hermansson K.
    J Chem Phys; 2008 Aug 14; 129(6):064502. PubMed ID: 18715080
    [Abstract] [Full Text] [Related]

  • 18. The structure and vibrational dynamics of the pyrrole dimer.
    Kabelác M, Hobza P, Spirko V.
    Phys Chem Chem Phys; 2009 May 28; 11(20):3885-91. PubMed ID: 19440616
    [Abstract] [Full Text] [Related]

  • 19. Scaled quantum chemical calculations and FTIR, FT-Raman spectral analysis of 2-Methylpyrazine.
    Krishnakumar V, Prabavathi N.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 May 28; 72(4):743-7. PubMed ID: 19121975
    [Abstract] [Full Text] [Related]

  • 20. Vibrational spectroscopy of (SO4(2-)).(H2O)n clusters, n=1-5: harmonic and anharmonic calculations and experiment.
    Miller Y, Chaban GM, Zhou J, Asmis KR, Neumark DM, Gerber RB.
    J Chem Phys; 2007 Sep 07; 127(9):094305. PubMed ID: 17824737
    [Abstract] [Full Text] [Related]

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