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Journal Abstract Search

619 related items for PubMed ID: 25448946

  • 41. Comprehensive quantum chemical and spectroscopic (FTIR, FT-Raman, 1H, 13C NMR) investigations of O-desmethyltramadol hydrochloride an active metabolite in tramadol--an analgesic drug.
    Arjunan V, Santhanam R, Marchewka MK, Mohan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Mar 25; 122():315-30. PubMed ID: 24316546
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  • 43. 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
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  • 44. 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 15; 113():171-81. PubMed ID: 23727670
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  • 45. Comparative thermodynamic properties, vibrational spectral studies, NBO and HOMO-LUMO analyses of 3-chloro-2,4,5,6-tetrafluoropyridine and 4-bromo-2,3,5,6-tetrafluoropyridine based on density functional theory.
    Selvarani C, Balachandran V, Vishwanathan K.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Nov 11; 132():110-20. PubMed ID: 24858352
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  • 46. Vibrational spectroscopic studies of Isoleucine by quantum chemical calculations.
    Moorthi PP, Gunasekaran S, Ramkumaar GR.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Apr 24; 124():365-74. PubMed ID: 24508874
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  • 47. Vibrational assignment, HOMO-LUMO and NBO analysis of (2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol by density functional theory.
    Rajalakshmi K, Gunasekaran S, Kumaresan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Sep 15; 130():466-79. PubMed ID: 24813275
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  • 48. 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
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  • 52. Study on conformational stability, molecular structure, vibrational spectra, NBO, TD-DFT, HOMO and LUMO analysis of 3,5-dinitrosalicylic acid by DFT techniques.
    Sebastian S, Sylvestre S, Jayabharathi J, Ayyapan S, Amalanathan M, Oudayakumar K, Herman IA.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb 05; 136 Pt B():1107-18. PubMed ID: 25459508
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  • 53. FT-IR, FT-Raman, NMR studies and ab initio-HF, DFT-B3LYP vibrational analysis of 4-chloro-2-fluoroaniline.
    Arivazhagan M, Anitha Rexalin D.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Oct 05; 96():668-76. PubMed ID: 22885079
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  • 56. Vibrational spectroscopic studies, NLO, HOMO-LUMO and electronic structure calculations of α,α,α-trichlorotoluene using HF and DFT.
    Govindarajan M, Karabacak M, Periandy S, Xavier S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Aug 05; 94():53-64. PubMed ID: 22516115
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  • 58. Quantum chemical study on influence of intermolecular hydrogen bonding on the geometry, the atomic charges and the vibrational dynamics of 2,6-dichlorobenzonitrile.
    Agarwal P, Bee S, Gupta A, Tandon P, Rastogi VK, Mishra S, Rawat P.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Aug 05; 121():464-82. PubMed ID: 24287056
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  • 59. Experimental, quantum chemical and NBO/NLMO investigations of pantoprazole.
    Rajesh P, Gunasekaran S, Gnanasambandan T, Seshadri S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb 05; 136 Pt B():247-55. PubMed ID: 25315871
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  • 60. Spectroscopic (FTIR, FT-Raman, 13C and 1H NMR) investigation, molecular electrostatic potential, polarizability and first-order hyperpolarizability, FMO and NBO analysis of 1-methyl-2-imidazolethiol.
    Xavier RJ, Dinesh P.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jan 24; 118():999-1011. PubMed ID: 24184581
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