Fizik Bölümü Koleksiyonu: Recent submissions
Now showing items 41-47 of 47
-
Vibrational spectra, DFT calculations, conformational stabilities and assignments of the fundamentals of the 1-butylpiperazine
(Elsevier Science Bv, 2016)FT-IR and FT-Raman spectra of 1-butylpiperazine (1bpa) were experimentally recorded in the region of 4000-10 cm(-1) and 4000-100 cm(-1), respectively. The optimized geometric parameters, conformational equilibria, normal ... -
Infrared, Raman and density functional characterization and structural study of 2-Nitro-2-phenyl-propane-1,3-diol
(Elsevier Science Bv, 2017)Nitro compound and nitro derivatives are industrially important to produce rubber and agricultural chemicals. In this study, one of the promising derivatives of nitro compound 2-Nitro-2-phenyl-propane-1,3-diol (2NPP) is ... -
Static and dynamic structure of monomers, dimers and trimers of HgCl2 from density-functional calculations
(Springer, 2012)We report relativistic density-functional calculations for the equilibrium structures and the vibrational frequencies of the (HgCl2)(n) molecules with n = 1 to 3, as part of a broad exploration of the potential energy ... -
Chemical Reactivity Perspective into the Group 2B Metals Halides
(Amer Chemical Soc, 2016)Chemical reactivity descriptors within the conceptual density functional theory can be used to understand the nature of the interactions between two monomers of the Group 2B metal halides. This information might be valuable ... -
Effect of polyvinyl alcohol/chitosan blend ratios on morphological, optical, and thermal properties of electrospun nanofibers
(2019)In this study, the electrospinning method was used to prepare polyvinyl alcohol (PVA)/chitosan (CS) blend nanofibers from their solutions. The effect of blend ratios (PVA/CS: 1%, 3%, 5%, and 7% (w/w)), applied voltage, and ... -
Structure of trimers of group-2B metal dihalides from relativistic density-functional calculations
(Taylor & Francis Ltd, 2015)We report density-functional calculations, carried out in a quantum-chemical approach using localised-Gaussians expansions of the Kohn-Sham orbitals, for metal dihalides trimers (MX2)(3), where X=Cl, Br, or I and M=Zn, Cd, ... -
The origins of tetrahedral coordination in molten and glassy ZnCl2 and other group-2B metal dihalides
(Elsevier, 2014)We report the results of first-principles calculations carried out within a relativistic density-functional method, on the molecular trimers of the MX2 compounds (with M = Zn or Cd and X = Cl, Br, or I), showing how a ...
