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1028 related items for PubMed ID: 21377921

  • 21. Molecular structure analysis and spectroscopic characterization of 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations.
    Paulraj EI, Muthu S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Apr; 106():310-20. PubMed ID: 23462668
    [Abstract] [Full Text] [Related]

  • 22. Vibrational and electronic absorption spectral studies of 5-amino-1-(4-bromophenyl)-3-phenyl-1-H-pyrazole.
    Prasad MV, Chaitanya K, Udaya Sri N, Veeraiah V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Dec; 99():379-89. PubMed ID: 23022613
    [Abstract] [Full Text] [Related]

  • 23. 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; 108():186-96. PubMed ID: 23474478
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  • 24. 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; 115():753-66. PubMed ID: 23892116
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  • 25. Quantum mechanical study of the structure and vibrational spectroscopic (FT-IR and FT-Raman), first-order hyperpolarizability, NBO and HOMO-LUMO studies of 4-bromo-3-nitroanisole.
    Balachandran V, Karunakaran V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Apr; 106():284-98. PubMed ID: 23416886
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  • 26. Molecular structure, vibrational spectroscopic, hyperpolarizability, natural bond orbital analysis, frontier molecular orbital analysis and thermodynamic properties of 2,3,4,5,6-pentafluorophenylacetic acid.
    Balachandran V, Karunakaran V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jun 05; 127():473-83. PubMed ID: 24662720
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  • 27. The spectroscopic (FT-IR, FT-Raman and NMR), NCA, Fukui function analysis first order hyperpolarizability, TGA of 6-chloro-3,4dihydro-2H-1,2,4-benzothiazine-7-sulphonamide1,1-dioxide by ab initio HF and Density Functional method.
    Elamurugu Porchelvi E, Muthu S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Apr 05; 123():230-40. PubMed ID: 24398466
    [Abstract] [Full Text] [Related]

  • 28. Analysis of vibrational spectra of L-alanylglycine based on density functional theory calculations.
    Padmaja L, Ravikumar C, James C, Jayakumar VS, Hubert Joe I.
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Nov 01; 71(1):252-62. PubMed ID: 18243781
    [Abstract] [Full Text] [Related]

  • 29. Quantum mechanical study of the structure and spectroscopic, first order hyperpolarizability, Fukui function, NBO, normal coordinate analysis of phenyl-N-(4-methyl phenyl) nitrone.
    Sheela NR, Sampathkrishnan S, Thirumalai Kumar M, Muthu S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Aug 01; 112():62-77. PubMed ID: 23659952
    [Abstract] [Full Text] [Related]

  • 30. Conformational stability, vibrational spectra, HOMO-LUMO and NBO analysis of 1,3,4-thiadiazolidine-2,5-dithione with experimental (FT-IR and FT-Raman) techniques and scaled quantum mechanical calculations.
    Xavier RJ, Dinesh P.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Sep 01; 113():171-81. PubMed ID: 23727670
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  • 31. 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]

  • 32. The spectroscopic (FT-IR, FT-Raman, UV) and first order hyperpolarizability, HOMO and LUMO analysis of 3-aminobenzophenone by density functional method.
    Karabacak M, Kurt M, Cinar M, Ayyappan S, Sudha S, Sundaraganesan N.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Jun 15; 92():365-76. PubMed ID: 22446786
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  • 33. FTIR and FT-Raman spectra, molecular geometry, vibrational assignments, first-order hyperpolarizability, ab initio and DFT calculations for 3,4-dimethoxybenzonitrile.
    Jeyavijayan S, Arivazhagan M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Oct 15; 81(1):466-74. PubMed ID: 21752703
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  • 34. Molecular structure, vibrational, UV, NMR, hyperpolarizability, NBO and HOMO-LUMO analysis of Pteridine2,4-dione.
    Prabavathi N, Nilufer A, Krishnakumar V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Dec 15; 99():292-302. PubMed ID: 23085999
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  • 35. Molecular structure and vibrational spectroscopic studies of Chrysin using HF and Density Functional Theory.
    Sundaraganesan N, Mariappan G, Manoharan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Feb 15; 87():67-76. PubMed ID: 22153594
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  • 36. Vibrational spectroscopic, first-order hyperpolarizability and HOMO, LUMO studies of 1,2-dichloro-4-nitrobenzene based on Hartree-Fock and DFT calculations.
    Arivazhagan M, Jeyavijayan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Jul 15; 79(2):376-83. PubMed ID: 21466973
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  • 37. Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman), first-order hyperpolarizability, NBO and HOMO-LUMO analysis of S-S-2 methylamino-1-phenyl propan-1-ol.
    Ramachandran G, Muthu S, Renuga S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Apr 15; 107():386-98. PubMed ID: 23485937
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  • 38. Molecular structure, normal coordinate analysis, harmonic vibrational frequencies, NBO, HOMO-LUMO analysis and detonation properties of (S)-2-(2-oxopyrrolidin-1-yl) butanamide by density functional methods.
    Renuga S, Muthu S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jan 24; 118():702-15. PubMed ID: 24096066
    [Abstract] [Full Text] [Related]

  • 39. Rotational isomers, density functional theory, vibrational spectroscopic studies, thermodynamic functions, NBO and HOMO-LUMO analyses of 2,6-Bis(chloromethyl)pyridine.
    Balachandran V, Lalitha S, Rajeswari S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Nov 24; 97():1023-32. PubMed ID: 22925978
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  • 40. Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2,4-bis(2-methoxyphenyl)-1-phenylanthracene-9,10-dione by ab initio HF and density functional methods.
    Joseph T, Varghese HT, Panicker CY, Thiemann T, Viswanathan K, Van Alsenoy C, Manojkumar TK.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jan 03; 117():413-21. PubMed ID: 24012980
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