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525 related items for PubMed ID: 26037779

  • 1. Structural and optical properties of Purpurin for dye-sensitized solar cells.
    Ranjitha S, Rajarajan G, Gnanendra TS, Anbarasan PM, Aroulmoji V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Oct 05; 149():997-1008. PubMed ID: 26037779
    [Abstract] [Full Text] [Related]

  • 2. Spectroscopic (FT-IR, FT-Raman and UV-Visible) investigations, NMR chemical shielding anisotropy (CSA) parameters of 2,6-Diamino-4-chloropyrimidine for dye sensitized solar cells using density functional theory.
    Gladis Anitha E, Joseph Vedhagiri S, Parimala K.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb 05; 136 Pt C():1557-68. PubMed ID: 25459717
    [Abstract] [Full Text] [Related]

  • 3. DFT and TD-DFT study on geometries, electronic structures and electronic absorption of some metal free dye sensitizers for dye sensitized solar cells.
    Mohr T, Aroulmoji V, Ravindran RS, Müller M, Ranjitha S, Rajarajan G, Anbarasan PM.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Jan 25; 135():1066-73. PubMed ID: 25173523
    [Abstract] [Full Text] [Related]

  • 4. Spectroscopic studies (FTIR, FT-Raman and UV-Visible), normal coordinate analysis, NBO analysis, first order hyper polarizability, HOMO and LUMO analysis of (1R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine molecule by ab initio HF and density functional methods.
    Muthu S, Ramachandran G.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jan 25; 121():394-403. PubMed ID: 24280302
    [Abstract] [Full Text] [Related]

  • 5. FTIR, FT-RAMAN, NMR, spectra, normal co-ordinate analysis, NBO, NLO and DFT calculation of N,N-diethyl-4-methylpiperazine-1-carboxamide molecule.
    Muthu S, Elamurugu Porchelvi E.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Nov 25; 115():275-86. PubMed ID: 23845985
    [Abstract] [Full Text] [Related]

  • 6. Spectroscopic (infrared, Raman, UV and NMR) analysis, Gaussian hybrid computational investigation (MEP maps/HOMO and LUMO) on cyclohexanone oxime.
    Ramalingam S, Karabacak M, Periandy S, Puviarasan N, Tanuja D.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Oct 25; 96():207-20. PubMed ID: 22683556
    [Abstract] [Full Text] [Related]

  • 7. Spectroscopic (FT-IR, FT-Raman, UV and NMR) investigation, conformational stability, NLO properties, HOMO-LUMO and NBO analysis of hydroxyquinoline derivatives by density functional theory calculations.
    Prabavathi N, Nilufer A, Krishnakumar V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Oct 25; 114():449-74. PubMed ID: 23792240
    [Abstract] [Full Text] [Related]

  • 8. Electronic absorption, vibrational spectra, nonlinear optical properties, NBO analysis and thermodynamic properties of N-(4-nitro-2-phenoxyphenyl) methanesulfonamide molecule by ab initio HF and density functional methods.
    Rajamani T, Muthu S, Karabacak M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 May 25; 108():186-96. PubMed ID: 23474478
    [Abstract] [Full Text] [Related]

  • 9. FT-IR and FT-Raman, NMR and UV spectroscopic investigation and hybrid computational (HF and DFT) analysis on the molecular structure of mesitylene.
    Kose E, Atac A, Karabacak M, Nagabalasubramanian PB, Asiri AM, Periandy S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Dec 25; 116():622-34. PubMed ID: 23978748
    [Abstract] [Full Text] [Related]

  • 10. Natural bond orbital analysis, electronic structure and vibrational spectral analysis of N-(4-hydroxyl phenyl) acetamide: a density functional theory.
    Govindasamy P, Gunasekaran S, Ramkumaar GR.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Sep 15; 130():621-33. PubMed ID: 24813292
    [Abstract] [Full Text] [Related]

  • 11. Conformational stability, spectroscopic (FT-IR, FT-Raman and UV-Vis) analysis, NLO, NBO, FMO and Fukui function analysis of 4-hexylacetophenone by density functional theory.
    Saravanan S, Balachandran V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Mar 05; 138():406-23. PubMed ID: 25528503
    [Abstract] [Full Text] [Related]

  • 12. Experimental (FT-IR and FT-Raman), electronic structure and DFT studies on 1-methoxynaphthalene.
    Govindarajan M, Ganasan K, Periandy S, Karabacak M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Aug 05; 79(3):646-53. PubMed ID: 21530378
    [Abstract] [Full Text] [Related]

  • 13. Molecular docking, spectroscopic studies and quantum calculations on nootropic drug.
    Uma Maheswari J, Muthu S, Sundius T.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Apr 05; 123():503-10. PubMed ID: 24487180
    [Abstract] [Full Text] [Related]

  • 14. Theoretical study on molecular structure and vibrational analysis included FT-IR, FT-Raman and UV techniques of 2,4,5-trimethylbenzoic acid (monomer and dimer structures).
    Karabacak M, Bilgili S, Atac A.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Jan 05; 134():598-607. PubMed ID: 25132184
    [Abstract] [Full Text] [Related]

  • 15. Spectroscopic studies, potential energy surface and molecular orbital calculations of pramipexole.
    Muthu S, Uma Maheswari J, Srinivasan S, Isac paulraj E.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Nov 05; 115():64-73. PubMed ID: 23831980
    [Abstract] [Full Text] [Related]

  • 16. Quantum chemistry calculations of 3-Phenoxyphthalonitrile dye sensitizer for solar cells.
    Kumar PS, Vasudevan K, Prakasam A, Geetha M, Anbarasan PM.
    Spectrochim Acta A Mol Biomol Spectrosc; 2010 Sep 15; 77(1):45-50. PubMed ID: 20537937
    [Abstract] [Full Text] [Related]

  • 17. Molecular structure, spectroscopic characterization, HOMO and LUMO analysis of 3,3'-diaminobenzidine with DFT quantum chemical calculations.
    Karabacak M, Bilgili S, Atac A.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Nov 05; 150():83-93. PubMed ID: 26026306
    [Abstract] [Full Text] [Related]

  • 18. Vibrational spectra, UV-vis spectral analysis and HOMO-LUMO studies of 2,4-dichloro-5-nitropyrimidine and 4-methyl-2-(methylthio)pyrimidine.
    Arivazhagan M, Anitha Rexalin D.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Apr 15; 107():347-58. PubMed ID: 23434563
    [Abstract] [Full Text] [Related]

  • 19. Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, UV-Visible) study, potential energy surface scan, Fukui function analysis and HOMO-LUMO analysis of 3-tert-butyl-4-methoxyphenol by DFT methods.
    Saravanan S, Balachandran V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Sep 15; 130():604-20. PubMed ID: 24813291
    [Abstract] [Full Text] [Related]

  • 20. Molecular structure and vibrational spectroscopic investigation of melamine using DFT theory calculations.
    Prabhaharan M, Prabakaran AR, Gunasekaran S, Srinivasan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Apr 05; 123():392-401. PubMed ID: 24412793
    [Abstract] [Full Text] [Related]

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