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1336 related items for PubMed ID: 19097820

  • 21. 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]

  • 22. Molecular structure and vibrational spectra of 3-chloro-4-fluoro benzonitrile by ab initio HF and density functional method.
    Sundaraganesan N, Meganathan C, Joshua BD, Mani P, Jayaprakash A.
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Dec 01; 71(3):1134-9. PubMed ID: 18448383
    [Abstract] [Full Text] [Related]

  • 23. The spectroscopic (FTIR, FT-IR gas phase and FT-Raman), first order hyperpolarizabilities, NMR analysis of 2,4-dichloroaniline by ab initio HF and density functional methods.
    Sundaraganesan N, Karpagam J, Sebastian S, Cornard JP.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Jul 01; 73(1):11-9. PubMed ID: 19251476
    [Abstract] [Full Text] [Related]

  • 24. Synthesis, characterization, crystal structure and ab initio studies on 5-ethoxycarbonly-6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine.
    Zhao P, Shangguan R, Wang H, Qing Y, Jian F.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Feb 01; 72(1):61-7. PubMed ID: 19081289
    [Abstract] [Full Text] [Related]

  • 25. Molecular structure and vibrational and chemical shift assignments of 3-(2-hydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-(4H)-thione by DFT and ab initio HF calculations.
    Avci D, Atalay Y, Sekerci M, Dinçer M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Jul 01; 73(1):212-7. PubMed ID: 19264542
    [Abstract] [Full Text] [Related]

  • 26. Combined experimental and theoretical approaches to the molecular structure of 4-(1-formylnaphthalen-2-yloxy)phthalonitrile.
    Tereci H, Askeroğlu İ, Akdemir N, Uçar İ, Büyükgüngör O.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Oct 01; 96():569-77. PubMed ID: 22864392
    [Abstract] [Full Text] [Related]

  • 27. Theoretical studies of molecular structure and vibrational spectra of melaminium citrate.
    Atalay Y, Avci D.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Jun 01; 67(2):327-33. PubMed ID: 16965934
    [Abstract] [Full Text] [Related]

  • 28. Crystal studies, vibrational spectra and non-linear optical properties of L-histidine chloride monohydrate.
    Ben Ahmed A, Feki H, Abid Y, Boughzala H, Minot C.
    Spectrochim Acta A Mol Biomol Spectrosc; 2010 Jan 01; 75(1):293-8. PubMed ID: 19926520
    [Abstract] [Full Text] [Related]

  • 29. Comparison of experimental and ab initio HF and DFT vibrational spectra of benzimidazole.
    Sundaraganesan N, Ilakiamani S, Subramani P, Joshua BD.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Jul 01; 67(3-4):628-35. PubMed ID: 16979935
    [Abstract] [Full Text] [Related]

  • 30. A new Schiff base compound N,N'-(2,2-dimetylpropane)-bis(dihydroxylacetophenone): synthesis, experimental and theoretical studies on its crystal structure, FTIR, UV-visible, 1H NMR and 13C NMR spectra.
    Saheb V, Sheikhshoaie I.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Oct 15; 81(1):144-50. PubMed ID: 21763188
    [Abstract] [Full Text] [Related]

  • 31. 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 15; 69(1):198-204. PubMed ID: 17512242
    [Abstract] [Full Text] [Related]

  • 32. Synthesis, characterization, crystal structure and DFT studies on 1',3'-dihydrospiro[fluorene-9,2'-perimidine].
    Li Z, Deng W.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Nov 15; 82(1):56-62. PubMed ID: 21803646
    [Abstract] [Full Text] [Related]

  • 33. Molecular structure, IR spectra of 2-mercaptobenzothiazole and 2-mercaptobenzoxazole by density functional theory and ab initio Hartree-Fock calculations.
    Li XH, Tang ZX, Zhang XZ.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Sep 15; 74(1):168-73. PubMed ID: 19553157
    [Abstract] [Full Text] [Related]

  • 34. FT-IR and NMR investigation of 1-phenylpiperazine: a combined experimental and theoretical study.
    Alver O, Parlak C, Senyel M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Jul 15; 67(3-4):793-801. PubMed ID: 17110160
    [Abstract] [Full Text] [Related]

  • 35. Vibrational spectra and fundamental structural assignments from HF and DFT calculations of methyl benzoate.
    Sundaraganesan N, Joshua BD.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Nov 15; 68(3):771-7. PubMed ID: 17433769
    [Abstract] [Full Text] [Related]

  • 36. Synthesis, X-ray crystallography characterization, vibrational spectroscopic, molecular electrostatic potential maps, thermodynamic properties studies of N,N'-di(p-thiazole)formamidine.
    Rofouei MK, Fereyduni E, Sohrabi N, Shamsipur M, Attar Gharamaleki J, Sundaraganesan N.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Jan 15; 78(1):88-95. PubMed ID: 20943433
    [Abstract] [Full Text] [Related]

  • 37. 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]

  • 38. An experimental and theoretical study on the novel (Z)-1-((naphthalen-2-ylamino)methylene)naphthalen-2(1H)-one crystal.
    Tamer Ö, Dege N, Demirtaş G, Avcı D, Atalay Y, Macit M, Ağar AA.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jan 03; 117():13-23. PubMed ID: 23978793
    [Abstract] [Full Text] [Related]

  • 39. 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 03; 65(3-4):964-8. PubMed ID: 16682250
    [Abstract] [Full Text] [Related]

  • 40. Quantum chemical computational studies on 5-(4-bromophenylamino)-2-methylsulfanylmethyl-2H-1,2,3-triazol-4-carboxylic acid ethyl ester.
    Tokatlı A, Ozen E, Ucun F, Bahçeli S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Mar 03; 78(3):1201-11. PubMed ID: 21247796
    [Abstract] [Full Text] [Related]

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