Now showing items 1-4 of 4

    • A vibrational spectroscopy study on 3-aminophenylacetic acid by DFT calculations 

      Akkaya, Yasemin; Balcı, Kubilay; Gören, Yeliz; Akyüz, Sevim (Pergamon-Elsevier Science Ltd, The Boulevard, Langford Lane, Kidlington, Oxford Ox5 1Gb, England, 2015-08-05)
      In this study, in which the group vibrations of 3-aminophenylacetic acid were investigated by electronic structure calculations based on Density Functional Theory (DFT), the possible stable conformers of the molecule were ...
    • A Vibrational Spectroscopy Study on Anserine and Its Aqueous Solutions 

      Akkaya, Yasemin; Balcı, Kubilay; Gören, Yeliz; Akyüz, Sevim; Stricker, Moogega C.; Ritzhaupt, G.; Stover, D. D.; Collier, W. B. (Pergamon-Elsevier Science Ltd, The Boulevard, Langford Lane, Kidlington, Oxford Ox5 1Gb, England, 2015-10-05)
      In this study based on vibrational spectroscopic measurements and Density Functional Theory (OFF), we aimed for a reliable interpretation of the IR and Raman spectra recorded for anserine in the solid phase and water (H2O) ...
    • An Experimental And Theoretical Vibrational Spectroscopic Study On Niflumic Acid, A Non-Steroidal Anti-İnflammatory Drug 

      Balcı, Kubilay; Akkaya, Yasemin; Akyüz, Sevim (Elsevier Science Bv, Po Box 211, 1000 Ae Amsterdam, Netherlands, 2010-07-20)
      The theoretically possible stable conformers of niflumic acid (NFA) molecule in electronic ground state were investigated by means of potential energy surface scan and thermochemistry calculations carried out at room ...
    • The effects of conformation and zwitterionic tautomerism on the structural and vibrational spectral data of anserine 

      Balcı, Kubilay; Akkaya, Yasemin; Akyüz, Sevim; Collier, W. B.; Stricker, Moogega C.; Stover, D. D.; Ritzhaupt, G.; Koch, Andreas; Kleinpeter, Erich (Elsevier Science Bv, Po Box 211, 1000 AE Amsterdam, Netherlands, 2016-09)
      In this study, the stable conformers of neutral anserine were searched by molecular dynamics simulations and energy minimization calculations using the MM2 force field. Thermochemical calculations at B3LYP/6-31G(d) level ...