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Journal Abstract Search

215 related items for PubMed ID: 20093068

  • 41. Simulation of IR and Raman spectra of p-hydroxyanisole and p-nitroanisole based on scaled DFT force fields and their vibrational assignments.
    Krishnakumar V, Prabavathi N.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Sep 15; 74(1):154-61. PubMed ID: 19523872
    [Abstract] [Full Text] [Related]

  • 42. N-methylcodeinium iodide--crystal structure and spectroscopic elucidation.
    Seidel RW, Bakalska BR, Kolev T, Vassilev D, Mayer-Figge H, Spiteller M, Sheldrick WS, Koleva BB.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Jul 15; 73(1):61-6. PubMed ID: 19233715
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  • 45. Molecular structure, heteronuclear resonance assisted hydrogen bond analysis, chemical reactivity and first hyperpolarizability of a novel ethyl-4-{[(2,4-dinitrophenyl)-hydrazono]-ethyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate: a combined DFT and AIM approach.
    Singh RN, Kumar A, Tiwari RK, Rawat P, Baboo V, Verma D.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Jun 15; 92():295-304. PubMed ID: 22446779
    [Abstract] [Full Text] [Related]

  • 46. The molecular structure and vibrational spectra of 3-acetyl-4-[N-(2'-aminopyridinyl)-3-amino]-3-buten-2-one by Hartree-Fock and density functional theory calculations.
    Feki H, Fourati N, Abid Y, Minot C.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Aug 15; 67(5):1201-5. PubMed ID: 17113822
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  • 47. Structural features of the adenosine conjugate in means of vibrational spectroscopy and DFT.
    Malek K, Podstawka E, Milecki J, Schroeder G, Proniewicz LM.
    Biophys Chem; 2009 Jun 15; 142(1-3):17-26. PubMed ID: 19344993
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  • 48. Synthesis, IR spectra, crystal structure and DFT studies on 1-acetyl-3-(4-chlorophenyl)-5-(4-methylphenyl)-2-pyrazoline.
    Guo HM, Wang LT, Zhang J, Zhao PS, Jian FF.
    Molecules; 2008 Sep 01; 13(9):2039-48. PubMed ID: 18830139
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  • 49. Vibrational spectroscopic studies and DFT calculations of 4-aminoantipyrine.
    Swaminathan J, Ramalingam M, Sethuraman V, Sundaraganesan N, Sebastian S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Aug 15; 73(4):593-600. PubMed ID: 19386538
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  • 50. 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 15; 67(2):503-8. PubMed ID: 17142090
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  • 51. FT-IR, FT-Raman spectra and quantum chemical calculations of 3,4-dimethoxyaniline.
    Sundaraganesan N, Priya M, Meganathan C, Joshua BD, Cornard JP.
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Jun 15; 70(1):50-9. PubMed ID: 17765601
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  • 52. Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 3-aminobenzotrifluoride.
    Sundaraganesan N, Illakiamani S, Meganathan C, Joshua BD.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 May 15; 67(1):214-24. PubMed ID: 16945578
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  • 53. FT-IR, FT-Raman spectra and ab initio HF and DFT calculations of 4-N,N'-dimethylamino pyridine.
    Sundaraganesan N, Kalaichelvan S, Meganathan C, Joshua BD, Cornard J.
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Dec 01; 71(3):898-906. PubMed ID: 18358770
    [Abstract] [Full Text] [Related]

  • 54. Synthesis, spectroscopic characterization, X-ray structure and DFT studies on 4-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-5-ium chloride hydrate.
    Türkyılmaz M, Özdemir N, Baran Y.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Nov 01; 82(1):360-7. PubMed ID: 21820352
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  • 55. 2-[(1H-benzimidazol-2-ylmethyl)-amino]-benzoic acid methyl ester: crystal structure, DFT calculations and biological activity evaluation.
    Abdel Ghani NT, Mansour AM.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Oct 15; 81(1):754-63. PubMed ID: 21795112
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  • 56. 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
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  • 57. Density functional theory study on the structure and vibrational spectra for cyanuric chloride.
    Krishnakumar V, Ramasamy R.
    Spectrochim Acta A Mol Biomol Spectrosc; 2005 Oct 15; 61(13-14):3112-6. PubMed ID: 16165061
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  • 58. The synthesis, X-ray crystal structure and optical properties of novel 1-ferrocenyl-2-(3-phenyl-1H-1,2,4-triazol-5-ylthio)ethanone derivatives.
    Liu WY, Xie YS, Zhao BX, Lian S, Lv HS, Gong ZL, Shin DS.
    Spectrochim Acta A Mol Biomol Spectrosc; 2010 Sep 01; 76(5):531-6. PubMed ID: 20452271
    [Abstract] [Full Text] [Related]

  • 59. 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 01; 67(2):550-8. PubMed ID: 16996297
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  • 60.
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