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1474 related items for PubMed ID: 25448937

  • 1. Density functional theory (DFT) and natural bond orbital (NBO) study of vibrational spectra and intramolecular hydrogen bond interaction of L-ornithine-L-aspartate.
    Li L, Wu C, Wang Z, Zhao L, Li Z, Sun C, Sun T.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb 05; 136 Pt B():338-46. PubMed ID: 25448937
    [Abstract] [Full Text] [Related]

  • 2. 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]

  • 3. 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
    [Abstract] [Full Text] [Related]

  • 4. 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 15; 108():186-96. PubMed ID: 23474478
    [Abstract] [Full Text] [Related]

  • 5. 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 May 15; 121():464-82. PubMed ID: 24287056
    [Abstract] [Full Text] [Related]

  • 6. Experimental and DFT studies on the vibrational and electronic spectra and NBO analysis of 2-amino-3-((E)-(9-p-tolyl-9H-carbazol-3-yl) methyleneamino) maleonitrile.
    Meng N, Zhang Y, Wang Y, Ma K, Zhao J, Tang G.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 May 15; 121():494-507. PubMed ID: 24291425
    [Abstract] [Full Text] [Related]

  • 7. 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 May 15; 121():394-403. PubMed ID: 24280302
    [Abstract] [Full Text] [Related]

  • 8. The spectroscopic (FT-IR, UV-vis), Fukui function, NLO, NBO, NPA and tautomerism effect analysis of (E)-2-[(2-hydroxy-6-methoxybenzylidene)amino]benzonitrile.
    Demircioğlu Z, Kaştaş ÇA, Büyükgüngör O.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Mar 15; 139():539-48. PubMed ID: 25579656
    [Abstract] [Full Text] [Related]

  • 9. 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]

  • 10. Vibrational spectral investigation and natural bond orbital analysis of pharmaceutical compound 7-Amino-2,4-dimethylquinolinium formate - DFT approach.
    Suresh DM, Amalanathan M, Sebastian S, Sajan D, Hubert Joe I, Bena Jothy V, Nemec I.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Nov 15; 115():595-602. PubMed ID: 23872018
    [Abstract] [Full Text] [Related]

  • 11. Theoretical investigations on molecular structure, vibrational spectra, HOMO, LUMO, NBO analysis and hyperpolarizability calculations of thiophene-2-carbohydrazide.
    Balachandran V, Janaki A, Nataraj A.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jan 24; 118():321-30. PubMed ID: 24060478
    [Abstract] [Full Text] [Related]

  • 12. Molecular structure analysis and spectroscopic characterization of 9-methoxy-2H-furo[3,2-g]chromen-2-one with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations.
    Swarnalatha N, Gunasekaran S, Muthu S, Nagarajan M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb 25; 137():721-9. PubMed ID: 25262140
    [Abstract] [Full Text] [Related]

  • 13. Conformational stability, vibrational spectra, molecular structure, NBO and HOMO-LUMO analysis of 5-nitro-2-furaldehyde oxime based on DFT calculations.
    Arivazhagan M, Jeyavijayan S, Geethapriya J.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Mar 25; 104():14-25. PubMed ID: 23274252
    [Abstract] [Full Text] [Related]

  • 14. Crystallographic, experimental (FT-IR and FT-RS) and theoretical (DFT) investigation, UV-Vis, MEP, HOMO-LUMO and NBO/NLMO of (E)-1-[1-(4-Chlorophenyl)ethylidene]thiosemicarbazide.
    Saravanan RR, Seshadri S, Gunasekaran S, Mendoza-Meroño R, Garcia-Granda S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Mar 25; 121():268-75. PubMed ID: 24252291
    [Abstract] [Full Text] [Related]

  • 15. 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]

  • 16. FT-IR and FT-Raman spectra, normal coordinate analysis and ab initio computations of Trimesic acid.
    Mahalakshmi G, Balachandran V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Apr 24; 124():535-47. PubMed ID: 24508892
    [Abstract] [Full Text] [Related]

  • 17. 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]

  • 18. 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
    [Abstract] [Full Text] [Related]

  • 19. Vibrational and UV spectra, first order hyperpolarizability, NBO and HOMO-LUMO analysis of 4-chloro-N-(2-methyl-2,3-dihydroindol-1-yl)-3-sulfamoyl-benzamide.
    Muthu S, Rajamani T, Karabacak M, Asiri AM.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Mar 25; 122():1-14. PubMed ID: 24291448
    [Abstract] [Full Text] [Related]

  • 20. 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]

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