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671 related items for PubMed ID: 16942910

  • 1. 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; 67(2):342-9. PubMed ID: 16942910
    [Abstract] [Full Text] [Related]

  • 2. Molecular structures and vibrational frequencies of 2-, 3- and 4-pyridine carboxaldehydes by ab initio Hartree-Fock and density functional theory calculations.
    Sağlam A, Ucun F, Güçlü V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Jun; 67(2):465-71. PubMed ID: 16987700
    [Abstract] [Full Text] [Related]

  • 3. FTIR and FT-Raman spectra, assignments, ab initio HF and DFT analysis of xanthine.
    Arivazhagan M, Jeyavijayan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Jun; 79(1):161-8. PubMed ID: 21450515
    [Abstract] [Full Text] [Related]

  • 4. Vibrational spectra and assignments of 3-aminobenzyl alcohol by ab initio Hartree-Fock and density functional method.
    Sundaraganesan N, Anand B, Meganathan C, Joshua BD, Saleem H.
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Jan; 69(1):198-204. PubMed ID: 17512242
    [Abstract] [Full Text] [Related]

  • 5. Ab initio Hartree-Fock and density functional theory study on characterization of 3-(5-methylthiazol-2-yldiazenyl)-2-phenyl-1H-indole.
    Buyukuslu H, Akdogan M, Yildirim G, Parlak C.
    Spectrochim Acta A Mol Biomol Spectrosc; 2010 Apr; 75(4):1362-9. PubMed ID: 20129819
    [Abstract] [Full Text] [Related]

  • 6. FT-IR, FT-Raman vibrational spectra and molecular structure investigation of 2-chloro-4-methylaniline: a combined experimental and theoretical study.
    Karabacak M, Karagöz D, Kurt M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Jun; 72(5):1076-83. PubMed ID: 19213598
    [Abstract] [Full Text] [Related]

  • 7. Vibrational spectra and assignments of 2-amino-5-iodopyridine by ab initio Hartree-Fock and density functional methods.
    Sundaraganesan N, Meganathan C, Anand B, Joshua BD, Lapouge C.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Jul; 67(3-4):830-6. PubMed ID: 17018261
    [Abstract] [Full Text] [Related]

  • 8. Vibrational spectra and molecular structure of chiral and racemic 4-phenyl-1,3-oxazolidin-2-one by density functional theory and ab initio Hartree-Fock calculations.
    Atalay Y, Ucun F, Avci D, Başoğlu A.
    Spectrochim Acta A Mol Biomol Spectrosc; 2006 Jun; 64(3):549-54. PubMed ID: 16442841
    [Abstract] [Full Text] [Related]

  • 9. FT-IR and FT-Raman vibrational spectra and molecular structure investigation of nicotinamide: A combined experimental and theoretical study.
    Ramalingam S, Periandy S, Govindarajan M, Mohan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2010 May; 75(5):1552-8. PubMed ID: 20227335
    [Abstract] [Full Text] [Related]

  • 10. A theoretical study on 1-(thiophen-2-yl-methyl)-2-(thiophen-2-yl)-1H-benzimidazole.
    Sekerci M, Atalay Y, Yakuphanoglu F, Avci D, Başoğlu A.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Jun; 67(2):503-8. PubMed ID: 17142090
    [Abstract] [Full Text] [Related]

  • 11. Theoretical studies of molecular structure and vibrational spectra of melaminium citrate.
    Atalay Y, Avci D.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Jun; 67(2):327-33. PubMed ID: 16965934
    [Abstract] [Full Text] [Related]

  • 12. Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 2-amino-5-methylphenol.
    Sundaraganesan N, Anand B, Joshua BD.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Jun; 67(2):550-8. PubMed ID: 16996297
    [Abstract] [Full Text] [Related]

  • 13. The molecular structure and vibrational spectra of 1-amino-5-benzoyl-4-phenylpyrimidin-2(1H) by Hartree-Fock and density functional methods.
    Atalay Y, Yakuphanoglu F, Sekerci M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2006 Nov; 65(3-4):964-8. PubMed ID: 16682250
    [Abstract] [Full Text] [Related]

  • 14. 2-Bromohydroquinone: structures, vibrational assignments and RHF, B- and B3-based density functional calculations.
    Ramoji A, Yenagi J, Tonannavar J.
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Mar; 69(3):926-32. PubMed ID: 17613269
    [Abstract] [Full Text] [Related]

  • 15. Density functional theory study on the structure and vibrational frequencies of glycylglycine.
    Zhao B, Wang C, Zhao S, Qin M, Zhou Z, Sun Y.
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Jul; 70(2):301-6. PubMed ID: 17919969
    [Abstract] [Full Text] [Related]

  • 16. Ab initio and DFT studies of the molecular structures and vibrational spectra of succinonitrile.
    Umar Y, Morsy MA.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Apr; 66(4-5):1133-40. PubMed ID: 16872884
    [Abstract] [Full Text] [Related]

  • 17. Vibrational spectral investigation on xanthine and its derivatives--theophylline, caffeine and theobromine.
    Gunasekaran S, Sankari G, Ponnusamy S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2005 Jan 01; 61(1-2):117-27. PubMed ID: 15556429
    [Abstract] [Full Text] [Related]

  • 18. Molecular structure and vibrational assignment of melaminium phthalate by density functional theory (DFT) and ab initio Hartree-Fock (HF) calculations.
    Tarcan E, Altindağ O, Avci D, Atalay Y.
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Nov 01; 71(1):169-74. PubMed ID: 18242121
    [Abstract] [Full Text] [Related]

  • 19. A scaled quantum mechanical approach of vibrational analysis of o-tolunitrile based on FTIR and FT Raman spectra, ab initio, Hartree Fock and DFT methods.
    Nagabalasubramanian PB, Periandy S, Mohan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Dec 01; 74(5):1280-7. PubMed ID: 19875327
    [Abstract] [Full Text] [Related]

  • 20. Spectroscopic investigation, computed IR intensity, Raman activity and vibrational frequency analysis on 3-bromoanisole using HF and DFT (LSDA/MPW1PW91) calculations.
    Ramalingam S, Periandy S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Feb 01; 78(2):835-43. PubMed ID: 21216183
    [Abstract] [Full Text] [Related]

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