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251 related items for PubMed ID: 20589281

  • 1. Ab initio anharmonic vibrational frequency predictions for linear proton-bound complexes OC-H(+)-CO and N(2)-H(+)-N(2).
    Terrill K, Nesbitt DJ.
    Phys Chem Chem Phys; 2010 Aug 01; 12(29):8311-22. PubMed ID: 20589281
    [Abstract] [Full Text] [Related]

  • 2. Ab initio large-amplitude quantum-tunneling dynamics in vinyl radical: a vibrationally adiabatic approach.
    Nesbitt DJ, Dong F.
    Phys Chem Chem Phys; 2008 Apr 21; 10(15):2113-22. PubMed ID: 18688365
    [Abstract] [Full Text] [Related]

  • 3. 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]

  • 4. Cis-cis and trans-perp HOONO: action spectroscopy and isomerization kinetics.
    Fry JL, Nizkorodov SA, Okumura M, Roehl CM, Francisco JS, Wennberg PO.
    J Chem Phys; 2004 Jul 15; 121(3):1432-48. PubMed ID: 15260688
    [Abstract] [Full Text] [Related]

  • 5. Theoretical investigation of hydrogen bonds between CO and HNF2, H2NF, and HNO.
    Li AY.
    J Phys Chem A; 2006 Sep 21; 110(37):10805-16. PubMed ID: 16970375
    [Abstract] [Full Text] [Related]

  • 6. Infrared spectrum of 4-methoxypicolinic acid N-oxide: computation of asymmetric O-H stretching band.
    Balazic K, Stare J, Mavri J.
    J Chem Inf Model; 2007 Sep 21; 47(3):832-9. PubMed ID: 17469813
    [Abstract] [Full Text] [Related]

  • 7. Highly accurate potential-energy and dipole moment surfaces for vibrational state calculations of methane.
    Oyanagi C, Yagi K, Taketsugu T, Hirao K.
    J Chem Phys; 2006 Feb 14; 124(6):64311. PubMed ID: 16483211
    [Abstract] [Full Text] [Related]

  • 8. Potential-energy surface for the electronic ground state of NH3 up to 20,000 cm-1 above equilibrium.
    Yurchenko SN, Zheng J, Lin H, Jensen P, Thiel W.
    J Chem Phys; 2005 Oct 01; 123(13):134308. PubMed ID: 16223289
    [Abstract] [Full Text] [Related]

  • 9. 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]

  • 10. 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]

  • 11. Ab initio study of the intermolecular potential energy surface in the ion-induced-dipole hydrogen-bonded O2(-)(X2Πg)-H2(X1Σg(+)) complex.
    Fawzy WM.
    J Phys Chem A; 2012 Jan 26; 116(3):1069-76. PubMed ID: 22176502
    [Abstract] [Full Text] [Related]

  • 12. A theoretical anharmonic study of the infrared absorption spectra of FHF-, FDF-, OHF-, and ODF- anions.
    Elghobashi N, González L.
    J Chem Phys; 2006 May 07; 124(17):174308. PubMed ID: 16689572
    [Abstract] [Full Text] [Related]

  • 13. 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]

  • 14. Intermolecular vibrations of (CH2)2O-HF and -DF hydrogen bonded complexes investigated by Fourier transform infrared spectroscopy and ab initio calculations.
    Cirtog M, Asselin P, Soulard P, Madebène B, Alikhani ME.
    Phys Chem Chem Phys; 2010 Oct 14; 12(38):12299-307. PubMed ID: 20717572
    [Abstract] [Full Text] [Related]

  • 15. 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]

  • 16. Ab initio study of hydrogen-bond formation between aliphatic and phenolic hydroxy groups and selected amino acid side chains.
    Nagy PI, Erhardt PW.
    J Phys Chem A; 2008 May 08; 112(18):4342-54. PubMed ID: 18373368
    [Abstract] [Full Text] [Related]

  • 17. Isotope effects in hydrogen-bonded complexes. Calculation of geometrical and vibrational characteristics of asymmetric isotopologues of [F(HF)2]-.
    Bulychev VP, Buturlimova MV, Tokhadze KG.
    Phys Chem Chem Phys; 2011 Aug 21; 13(31):14019-25. PubMed ID: 21695326
    [Abstract] [Full Text] [Related]

  • 18. Isomers of the uracil dimer: an ab initio benchmark study.
    Frey JA, Müller A, Losada M, Leutwyler S.
    J Phys Chem B; 2007 Apr 05; 111(13):3534-42. PubMed ID: 17388514
    [Abstract] [Full Text] [Related]

  • 19. Vibrational dynamics of hydrogen-bonded complexes in solutions studied with ultrafast infrared pump-probe spectroscopy.
    Banno M, Ohta K, Yamaguchi S, Hirai S, Tominaga K.
    Acc Chem Res; 2009 Sep 15; 42(9):1259-69. PubMed ID: 19754112
    [Abstract] [Full Text] [Related]

  • 20. Influence of a polar near-neighbor on incipient proton transfer in a strongly hydrogen bonded complex.
    Hunt SW, Higgins KJ, Craddock MB, Brauer CS, Leopold KR.
    J Am Chem Soc; 2003 Nov 12; 125(45):13850-60. PubMed ID: 14599225
    [Abstract] [Full Text] [Related]

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