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624 related items for PubMed ID: 17199356

  • 1. Phenol-benzene complexation dynamics: quantum chemistry calculation, molecular dynamics simulations, and two dimensional IR spectroscopy.
    Kwac K, Lee C, Jung Y, Han J, Kwak K, Zheng J, Fayer MD, Cho M.
    J Chem Phys; 2006 Dec 28; 125(24):244508. PubMed ID: 17199356
    [Abstract] [Full Text] [Related]

  • 2. Ultrafast dynamics of solute-solvent complexation observed at thermal equilibrium in real time.
    Zheng J, Kwak K, Asbury J, Chen X, Piletic IR, Fayer MD.
    Science; 2005 Aug 26; 309(5739):1338-43. PubMed ID: 16081697
    [Abstract] [Full Text] [Related]

  • 3. Computational vibrational spectroscopy of peptides and proteins in one and two dimensions.
    Jeon J, Yang S, Choi JH, Cho M.
    Acc Chem Res; 2009 Sep 15; 42(9):1280-9. PubMed ID: 19456096
    [Abstract] [Full Text] [Related]

  • 4. The roles of electronic exchange and correlation in charge-transfer- to-solvent dynamics: Many-electron nonadiabatic mixed quantum/classical simulations of photoexcited sodium anions in the condensed phase.
    Glover WJ, Larsen RE, Schwartz BJ.
    J Chem Phys; 2008 Oct 28; 129(16):164505. PubMed ID: 19045282
    [Abstract] [Full Text] [Related]

  • 5. Stochastic simulation of chemical exchange in two dimensional infrared spectroscopy.
    Sanda F, Mukamel S.
    J Chem Phys; 2006 Jul 07; 125(1):014507. PubMed ID: 16863316
    [Abstract] [Full Text] [Related]

  • 6. Ultrafast two-dimensional infrared vibrational echo chemical exchange experiments and theory.
    Kwak K, Zheng J, Cang H, Fayer MD.
    J Phys Chem B; 2006 Oct 12; 110(40):19998-20013. PubMed ID: 17020388
    [Abstract] [Full Text] [Related]

  • 7. Energetics and dynamics in MbCN: CN--vibrational relaxation from molecular dynamics simulations.
    Danielsson J, Meuwly M.
    J Phys Chem B; 2007 Jan 11; 111(1):218-26. PubMed ID: 17201446
    [Abstract] [Full Text] [Related]

  • 8. Classical and quantum mechanical/molecular mechanical molecular dynamics simulations of alanine dipeptide in water: comparisons with IR and vibrational circular dichroism spectra.
    Kwac K, Lee KK, Han JB, Oh KI, Cho M.
    J Chem Phys; 2008 Mar 14; 128(10):105106. PubMed ID: 18345930
    [Abstract] [Full Text] [Related]

  • 9. Dynamics around solutes and solute-solvent complexes in mixed solvents.
    Kwak K, Park S, Fayer MD.
    Proc Natl Acad Sci U S A; 2007 Sep 04; 104(36):14221-6. PubMed ID: 17581876
    [Abstract] [Full Text] [Related]

  • 10. Solvation shell structure of cyclooctylpyranone in water solvent and its comparative structure, dynamics and dipole moment in HIV protease.
    Arul Murugan N, Chandra Jha P, Agren H.
    Phys Chem Chem Phys; 2009 Aug 14; 11(30):6482-9. PubMed ID: 19809680
    [Abstract] [Full Text] [Related]

  • 11. Computational spectroscopy of ubiquitin: comparison between theory and experiments.
    Choi JH, Lee H, Lee KK, Hahn S, Cho M.
    J Chem Phys; 2007 Jan 28; 126(4):045102. PubMed ID: 17286512
    [Abstract] [Full Text] [Related]

  • 12. Adaptive partitioning in combined quantum mechanical and molecular mechanical calculations of potential energy functions for multiscale simulations.
    Heyden A, Lin H, Truhlar DG.
    J Phys Chem B; 2007 Mar 08; 111(9):2231-41. PubMed ID: 17288477
    [Abstract] [Full Text] [Related]

  • 13. Conformations of N-acetyl-L-prolinamide by two-dimensional infrared spectroscopy.
    Sul S, Karaiskaj D, Jiang Y, Ge NH.
    J Phys Chem B; 2006 Oct 12; 110(40):19891-905. PubMed ID: 17020375
    [Abstract] [Full Text] [Related]

  • 14. Hydrophobic solvation: a 2D IR spectroscopic inquest.
    Bakulin AA, Liang C, la Cour Jansen T, Wiersma DA, Bakker HJ, Pshenichnikov MS.
    Acc Chem Res; 2009 Sep 15; 42(9):1229-38. PubMed ID: 19681584
    [Abstract] [Full Text] [Related]

  • 15. Characteristic two-dimensional IR spectroscopic features of antiparallel and parallel beta-sheet polypeptides: simulation studies.
    Hahn S, Kim SS, Lee C, Cho M.
    J Chem Phys; 2005 Aug 22; 123(8):084905. PubMed ID: 16164328
    [Abstract] [Full Text] [Related]

  • 16. The structure of the hydrated electron. Part 2. A mixed quantum/classical molecular dynamics embedded cluster density functional theory: single-excitation configuration interaction study.
    Shkrob IA, Glover WJ, Larsen RE, Schwartz BJ.
    J Phys Chem A; 2007 Jun 21; 111(24):5232-43. PubMed ID: 17530823
    [Abstract] [Full Text] [Related]

  • 17. Probing dynamics of complex molecular systems with ultrafast 2D IR vibrational echo spectroscopy.
    Finkelstein IJ, Zheng J, Ishikawa H, Kim S, Kwak K, Fayer MD.
    Phys Chem Chem Phys; 2007 Apr 07; 9(13):1533-49. PubMed ID: 17429547
    [Abstract] [Full Text] [Related]

  • 18. Quantum chemistry and molecular dynamics simulation study of dimethyl carbonate: ethylene carbonate electrolytes doped with LiPF6.
    Borodin O, Smith GD.
    J Phys Chem B; 2009 Feb 12; 113(6):1763-76. PubMed ID: 19146427
    [Abstract] [Full Text] [Related]

  • 19. Spectroscopic investigations and quantum chemical computational study of (E)-4-methoxy-2-[(p-tolylimino)methyl]phenol.
    Kosar B, Albayrak C.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Jan 12; 78(1):160-7. PubMed ID: 20940104
    [Abstract] [Full Text] [Related]

  • 20. Ultrafast dynamics of hydrogen bond exchange in aqueous ionic solutions.
    Park S, Odelius M, Gaffney KJ.
    J Phys Chem B; 2009 Jun 04; 113(22):7825-35. PubMed ID: 19435307
    [Abstract] [Full Text] [Related]

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