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215 related items for PubMed ID: 20093068

  • 21. Crystal structure and DFT calculations of 5-(4-Chlorophenyl)-1-(6-methoxypyridazin-3-yl)-1H-pyrazole-3-carboxylic acid.
    Alaşalvar C, Soylu MS, Ünver H, Ocak İskeleli N, Yildiz M, Çiftçi M, Banoğlu E.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Nov 11; 132():555-62. PubMed ID: 24892534
    [Abstract] [Full Text] [Related]

  • 22. Vibrational spectra and assignments using ab initio and density functional theory analysis on the structure of biotin.
    Emami M, Teimouri A, Chermahini AN.
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Dec 15; 71(4):1516-24. PubMed ID: 18586555
    [Abstract] [Full Text] [Related]

  • 23. Quantum-chemical, spectroscopic and X-ray diffraction studies of (E)-2-[(2-Bromophenyl)iminomethyl]-4-trifluoromethoxyphenol.
    Tanak H, Ağar AA, Büyükgüngör O.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Feb 15; 87():15-24. PubMed ID: 22154260
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  • 24. Synthesis, structural characterization and comparison of experimental and theoretical results by DFT level of molecular structure of 4-(4-methoxyphenethyl)-3,5-dimethyl-4H-1,2,4-triazole.
    Düğdü E, Ünver Y, Ünlüer D, Tanak H, Sancak K, Köysal Y, Işık Ş.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 May 15; 108():329-37. PubMed ID: 23490260
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  • 25. Synthesis, crystal structures and photoluminescence of 7-(N,N'-diethylamino)-3-phenylcoumarin derivatives.
    Yu T, Meng J, Zhang P, Zhao Y, Zhang H, Fan D, Chen L, Qiu Y.
    Spectrochim Acta A Mol Biomol Spectrosc; 2010 Mar 15; 75(3):1036-42. PubMed ID: 20053581
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  • 26. Crystal structure, spectroscopy, and quantum chemical studies of (E)-2-[(2-chlorophenyl)iminomethyl]-4-trifluoromethoxyphenol.
    Tanak H.
    J Phys Chem A; 2011 Dec 01; 115(47):13865-76. PubMed ID: 21995672
    [Abstract] [Full Text] [Related]

  • 27. N-cyclohexyl-2-[5-(4-pyridyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-ylsulfanyl]-acetamide dihydrate: synthesis, experimental, theoretical characterization and biological activities.
    Orek C, Koparir P, Koparir M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Nov 01; 97():923-34. PubMed ID: 22906969
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  • 28. Crystal structure, spectroscopic investigations and density functional studies of 4-(4-methoxyphenethyl)-5-benzyl-2H-1,2,4-triazol-3(4H)-one monohydrate.
    Köysal Y, Tanak H.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Jul 01; 93():106-15. PubMed ID: 22465776
    [Abstract] [Full Text] [Related]

  • 29. Molecular structure of 2-chloromethyl-1H-benzimidazole hydrochloride: single crystal, spectral, biological studies, and DFT calculations.
    Abdel Ghani NT, Mansour AM.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Feb 01; 86():605-13. PubMed ID: 22153740
    [Abstract] [Full Text] [Related]

  • 30. DFT and ab initio study of structure of dyes derived from 2-hydroxy and 2,4-dihydroxy benzoic acids.
    Dabbagh HA, Teimouri A, Chermahini AN, Shahraki M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Feb 01; 69(2):449-59. PubMed ID: 17553738
    [Abstract] [Full Text] [Related]

  • 31. 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 01; 70(2):301-6. PubMed ID: 17919969
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  • 32. 4-Allyl-5-pyridin-4-yl-2,4-dihydro-3H-1,2,4-triazole-3-thione: synthesis, experimental and theoretical characterization.
    Cansız A, Orek C, Koparir M, Koparir P, Cetin A.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Jun 01; 91():136-45. PubMed ID: 22369985
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  • 33. Structural study of 2-(1-oxo-1 H-inden-3-yl)-2H-indene-1,3-dione by DFT calculations, NMR and IR spectroscopy.
    Riahi S, Ganjali MR, Moghaddam AB, Norouzi P, Hosseiny Davarani SS.
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Jun 01; 70(1):94-8. PubMed ID: 17768082
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  • 34. Theoretical study on the geometry and vibration of 1-[6-(4-Chlorophenyl)-1-[(6-chloropyridin-3-yl)methyl]-2-[(6-chloropyridin-3-yl)methylsulfanyl]-4-methyl-1,6-dihydropyrimidin-5-yl]ethanone.
    Song Y, Zhang L, Huizhong, Shi D, Xie J, Zhao G.
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Sep 01; 70(4):943-52. PubMed ID: 18343716
    [Abstract] [Full Text] [Related]

  • 35. FT-IR vibrational spectrum and DFT:B3LYP/6-31G and B3LYP/6-311G structure and vibrational analysis of glycinate-guanidoacetate nickel (II) complex: [Ni(Gly)(Gaa)].
    Ramos JM, Versiane O, Felcman J, Téllez S CA.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Feb 01; 72(1):182-9. PubMed ID: 19036632
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  • 36. N-(4-nitrobenzoyl)-N'-(1,5-dimethyl-3-oxo-2-phenyl-1H-3(2H)-pyrazolyl)-thiourea hydrate: synthesis, spectroscopic characterization, X-ray structure and DFT studies.
    Arslan NB, Kazak C, Aydın F.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Apr 01; 89():30-8. PubMed ID: 22240233
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  • 37. Crystal and molecular structure of DL-serine hydrochloride studied by X-ray diffraction, low-temperature Fourier transform infrared spectroscopy and DFT(B3LYP) calculations.
    Jarmelo S, Reva I, Rozenberg M, Silva MR, Beja AM, Fausto R.
    J Phys Chem B; 2008 Jul 10; 112(27):8032-41. PubMed ID: 18558756
    [Abstract] [Full Text] [Related]

  • 38. DFT simulations and vibrational analysis of FT-IR and FT-Raman spectra of 2,4-diamino-6-hydroxypyrimidine.
    Subramanian MK, Anbarasan PM, Manimegalai S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Aug 15; 73(4):642-9. PubMed ID: 19406685
    [Abstract] [Full Text] [Related]

  • 39. 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
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  • 40. Molecular structure, IR and NMR spectra of 2,6 distyrylpyridine by density functional theory and ab initio Hartree-Fock calculations.
    Atalay Y, Başoğlu A, Avci D.
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Feb 01; 69(2):460-6. PubMed ID: 17540615
    [Abstract] [Full Text] [Related]

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