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Journal Abstract Search

689 related items for PubMed ID: 25756689

  • 1. Vibrational spectra (experimental and theoretical), molecular structure, natural bond orbital, HOMO-LUMO energy, Mulliken charge and thermodynamic analysis of N'-hydroxy-pyrimidine-2-carboximidamide by DFT approach.
    Jasmine NJ, Muthiah PT, Arunagiri C, Subashini A.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Jun 05; 144():215-25. PubMed ID: 25756689
    [Abstract] [Full Text] [Related]

  • 2. Molecular structure, vibrational analysis (FT-IR, FT-Raman), NMR, UV, NBO and HOMO-LUMO analysis of N,N-Diphenyl Formamide based on DFT calculations.
    Mathammal R, Monisha NR, Yasaswini S, Krishnakumar V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Mar 15; 139():521-32. PubMed ID: 25579654
    [Abstract] [Full Text] [Related]

  • 3. Molecular structure, vibrational spectra, natural bond orbital and thermodynamic analysis of 3,6-dichloro-4-methylpyridazine and 3,6-dichloropyridazine-4-carboxylic acid by dft approach.
    Prabavathi N, Senthil Nayaki N, Venkatram Reddy B.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb 05; 136 Pt B():1134-48. PubMed ID: 25459510
    [Abstract] [Full Text] [Related]

  • 4. 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 05; 115():275-86. PubMed ID: 23845985
    [Abstract] [Full Text] [Related]

  • 5. Vibrational analysis using FT-IR, FT-Raman spectra and HF-DFT methods and NBO, NLO, NMR, HOMO-LUMO, UV and electronic transitions studies on 2,2,4-trimethyl pentane.
    Suvitha A, Periandy S, Govindarajan M, Gayathri P.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Mar 05; 138():900-12. PubMed ID: 25459692
    [Abstract] [Full Text] [Related]

  • 6. 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 Mar 05; 121():394-403. PubMed ID: 24280302
    [Abstract] [Full Text] [Related]

  • 7. Normal coordinate analysis, molecular structure, vibrational, electronic spectra and NMR investigation of 4-Amino-3-phenyl-1H-1,2,4-triazole-5(4H)-thione by ab initio HF and DFT method.
    Bahgat K, Fraihat S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Jan 25; 135():1145-55. PubMed ID: 25195198
    [Abstract] [Full Text] [Related]

  • 8. Vibrational frequency analysis, FT-IR, FT-Raman, ab initio, HF and DFT studies, NBO, HOMO-LUMO and electronic structure calculations on pycolinaldehyde oxime.
    Suvitha A, Periandy S, Boomadevi S, Govindarajan M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jan 03; 117():216-24. PubMed ID: 23994677
    [Abstract] [Full Text] [Related]

  • 9. Spectroscopic, electronic structure and natural bond analysis of 2-aminopyrimidine and 4-aminopyrazolo[3,4-d]pyrimidine: a comparative study.
    Prabavathi N, Nilufer A, Krishnakumar V, Akilandeswari L.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Oct 03; 96():226-41. PubMed ID: 22683558
    [Abstract] [Full Text] [Related]

  • 10. Quantum chemical calculations on elucidation of molecular structure and spectroscopic insights on 2-amino-4-methoxy-6-methylpyrimidine and 2-amino-5-bromo-6-methyl-4-pyrimidinol--a comparative study.
    Prabavathi N, Nilufer A.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb 05; 136 Pt B():192-204. PubMed ID: 25440582
    [Abstract] [Full Text] [Related]

  • 11. Spectroscopic (FT-IR, FT-Raman, NMR and UV-Visible) and quantum chemical studies of molecular geometry, Frontier molecular orbital, NLO, NBO and thermodynamic properties of salicylic acid.
    Suresh S, Gunasekaran S, Srinivasan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Nov 11; 132():130-41. PubMed ID: 24858354
    [Abstract] [Full Text] [Related]

  • 12. Experimental (FT-IR, FT-Raman, UV and NMR) and quantum chemical studies on molecular structure, spectroscopic analysis, NLO, NBO and reactivity descriptors of 3,5-Difluoroaniline.
    Pathak SK, Srivastava R, Sachan AK, Prasad O, Sinha L, Asiri AM, Karabacak M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Jan 25; 135():283-95. PubMed ID: 25078461
    [Abstract] [Full Text] [Related]

  • 13. DFT calculations and experimental FT-IR, FT-Raman, NMR, UV-Vis spectral studies of 3-fluorophenylboronic acid.
    Karabacak M, Kose E, Sas EB, Kurt M, Asiri AM, Atac A.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb 05; 136 Pt B():306-20. PubMed ID: 25448934
    [Abstract] [Full Text] [Related]

  • 14. An experimental and theoretical investigation of Acenaphthene-5-boronic acid: conformational study, NBO and NLO analysis, molecular structure and FT-IR, FT-Raman, NMR and UV spectra.
    Karabacak M, Sinha L, Prasad O, Asiri AM, Cinar M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Nov 05; 115():753-66. PubMed ID: 23892116
    [Abstract] [Full Text] [Related]

  • 15. 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]

  • 16. Molecular structure and spectroscopic characterization of Carbamazepine with experimental techniques and DFT quantum chemical calculations.
    Suhasini M, Sailatha E, Gunasekaran S, Ramkumaar GR.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Apr 15; 141():252-62. PubMed ID: 25682215
    [Abstract] [Full Text] [Related]

  • 17. Electronic [UV-Visible] and vibrational [FT-IR, FT-Raman] investigation and NMR-mass spectroscopic analysis of terephthalic acid using quantum Gaussian calculations.
    Karthikeyan N, Prince JJ, Ramalingam S, Periandy S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Mar 15; 139():229-42. PubMed ID: 25561302
    [Abstract] [Full Text] [Related]

  • 18. Conformational stability, vibrational and NMR analysis, chemical potential and thermodynamical parameter of 3-tert-butyl-4-hydroxyanisole.
    Balachandran V, Karpagam V, Revathi B, Kavimani M, Santhi G.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Jan 25; 135():1039-51. PubMed ID: 25173520
    [Abstract] [Full Text] [Related]

  • 19. Spectroscopic investigation, natural bond orbital analysis, HOMO-LUMO and thermodynamic functions of 2-tert-butyl-5-methyl anisole using DFT (B3LYP) calculations.
    Balachandran V, Santhi G, Karpagam V, Revathi B, Karabacak M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb 05; 136 Pt B():451-63. PubMed ID: 25448946
    [Abstract] [Full Text] [Related]

  • 20. Spectroscopic (FT-IR/FT-Raman) and computational (HF/DFT) investigation and HOMO/LUMO/MEP analysis on 2-amino-4-chlorophenol.
    Ramalingam S, Periandy S, Karabacak M, Karthikeyan N.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Mar 05; 104():337-51. PubMed ID: 23274261
    [Abstract] [Full Text] [Related]

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