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Journal Abstract Search

162 related items for PubMed ID: 16829171

  • 1. Hydrogen bonding effects on infrared and Raman spectra of drug molecules.
    Bondesson L, Mikkelsen KV, Luo Y, Garberg P, Agren H.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Feb; 66(2):213-24. PubMed ID: 16829171
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  • 6. Infrared and vibrational CD spectra of partially solvated alpha-helices: DFT-based simulations with explicit solvent.
    Turner DR, Kubelka J.
    J Phys Chem B; 2007 Feb 22; 111(7):1834-45. PubMed ID: 17256894
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  • 8. Molecular structures and vibrational frequencies of xanthine and its methyl derivatives (caffeine and theobromine) by ab initio Hartree-Fock and density functional theory calculations.
    Ucun F, Sağlam A, Güçlü V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Jun 22; 67(2):342-9. PubMed ID: 16942910
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  • 9. Revised vibrational band assignments for the experimental IR and Raman spectra of 2,3,4-trifluorobenzonitrile based on ab initio, DFT and normal coordinate calculations.
    Hiremath CS, Kalkoti GB, Aralakkanavar MK.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Sep 15; 74(1):200-4. PubMed ID: 19560961
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  • 10. Molecular structure, spectroscopic studies and first-order molecular hyperpolarizabilities of ferulic acid by density functional study.
    Sebastian S, Sundaraganesan N, Manoharan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Oct 01; 74(2):312-23. PubMed ID: 19581124
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  • 11. Comparison of experimental and density functional study on the molecular structure, infrared and Raman spectra and vibrational assignments of 6-chloronicotinic acid.
    Karabacak M, Kurt M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Dec 01; 71(3):876-83. PubMed ID: 18358772
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  • 12. Chirality transfer through hydrogen-bonding: experimental and ab initio analyses of vibrational circular dichroism spectra of methyl lactate in water.
    Losada M, Xu Y.
    Phys Chem Chem Phys; 2007 Jun 28; 9(24):3127-35. PubMed ID: 17612736
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  • 13. Vibrational spectra of anhydrous and monohydrated caffeine and theophylline molecules and crystals.
    Balbuena PB, Blocker W, Dudek RM, Cabrales-Navarro FA, Hirunsit P.
    J Phys Chem A; 2008 Oct 16; 112(41):10210-9. PubMed ID: 18816035
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  • 14. Electronic g-tensors of solvated molecules using the polarizable continuum model.
    Rinkevicius Z, Telyatnyk L, Vahtras O, Ruud K.
    J Chem Phys; 2004 Sep 15; 121(11):5051-60. PubMed ID: 15352795
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  • 15. Computationally-assisted approach to the vibrational spectra of molecular crystals: study of hydrogen-bonding and pseudo-polymorphism.
    Nolasco MM, Amado AM, Ribeiro-Claro PJ.
    Chemphyschem; 2006 Oct 13; 7(10):2150-61. PubMed ID: 16983716
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  • 16. Lactic acid in solution: investigations of lactic acid self-aggregation and hydrogen bonding interactions with water and methanol using vibrational absorption and vibrational circular dichroism spectroscopies.
    Losada M, Tran H, Xu Y.
    J Chem Phys; 2008 Jan 07; 128(1):014508. PubMed ID: 18190205
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  • 17. The pH dependent Raman spectroscopic study of caffeine.
    Kang J, Gu H, Zhong L, Hu Y, Liu F.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Feb 07; 78(2):757-62. PubMed ID: 21208825
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  • 18. 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
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  • 19. Vibrational spectra of cysteine zwitterion and mechanism of its formation: bulk and specific solvent effects and geometry optimization in aqueous media.
    Tiwari S, Mishra PC.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Aug 15; 73(4):719-29. PubMed ID: 19386537
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  • 20. Triethylsilanol: molecular conformations and role of the hydrogen-bonding oligomerization in its vibrational spectra.
    Montejo M, Partal Ureña F, Márquez F, López González JJ.
    J Phys Chem A; 2008 Feb 21; 112(7):1545-51. PubMed ID: 18229903
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