Yayın Koleksiyonu: Recent submissions
Now showing items 181-200 of 223
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An investigations on the molecular structure, FT-IR, FT-Raman and NMR spectra of 1-(p-tolylsulfonyl) pyrrole by theoretical and experimental approach
(PERGAMON-ELSEVIER SCIENCE LTD, 2015)Fourier-Transform-Infrared, Fourier-Transform-Raman and Nuclear Magnetic Rezonans spectra of 1-(p-tolylsulfonyl) pyrrole molecule have been recorded. In the powder form, vibrational spectra of 1-(p-tolylsulfonyl) pyrrol ... -
Theoretical (DFT) and experimental (FT-IR, FT-Raman, FT-NMR) investigations on 7-Acetoxy-4-(bromomethyl)coumarin
(MAIK NAUKA/INTERPERIODICA/SPRINGER, 2015)An analysis of the results of the structural and spectroscopic studies of 7-Acetoxy-4-(bromomethyl) coumarin (7A4BMC) molecule were performed by FT-IR, FT-Raman, FT-NMR and quantum chemical calculations. The FT-IR and ... -
Determination of critical linear lattice size for the four dimensional Ising model on the Creutz cellular automaton
(MAIK NAUKA/INTERPERIODICA/SPRINGER, 2015)The four-dimensional Ising model is simulated on the Creutz cellular automaton (CCA) near the infinite-lattice critical temperature for the lattice with the linear dimension 4 a (c) 1/2 L a (c) 1/2 22. The temperature ... -
I4/mmm phase of MgF2: An ab initio molecular dynamics study
(MAIK NAUKA/INTERPERIODICA/SPRINGER, 2015)A constant pressure ab initio technique is applied in order to study the structural response of magnesium fluoride (MgF2) under the hydrostatic pressure up to 800 GPa. The orthorhombic-to-tetragonal phase transformation ... -
The spectroscopic (FT-IR, FT-Raman, dispersive Raman and NMR) study of ethyl-6-chloronicotinate molecule by combined density functional theory
(PERGAMON-ELSEVIER SCIENCE LTD, 2016)In this study, ethyl-6-chloronicotinate (E-6-ClN) molecule is recorded in the region 4000-400 cm(-1) and 3500-100 cm(-1) (FT-IR, FT-Raman and dispersive Raman, respectively) in the solid phase. H-1 and C-13 nuclear magnetic ... -
Synthesis and spectroscopic characterization on 4-(2,5-di-2-thienyl-1H-pyrrol-1-yl) benzoic acid: A DFT approach
(PERGAMON-ELSEVIER SCIENCE LTD, 2016)A complete structural and vibrational analysis of the 4-(2,5-di-2-thienyl-1H-pyrrol-1-yl) benzoic acid (TPBA), was carried out by ab initio calculations, at the density functional theory (DFT) method. Molecular geometry, ... -
Synthesis and spectral characterization of bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)propane
(PERGAMON-ELSEVIER SCIENCE LTD, 2016)Bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)propane (BAMTP) was synthesized and characterized by FT-IR and FT -Raman spectra. Gas phase structure of BAMTP was examined under density functional theory B3LYP/6-311 ++G(d, p) ... -
Spectroscopic studies on 9H-carbazole-9-(4-phenyl) boronic acid pinacol ester by DFT method
(ELSEVIER SCIENCE BV, 2016)9H-Carbazole-9-(4-phenyl) boronic acid pinacol ester (9-CPBAPE) molecule was investigated by FT-IR, Raman, UV vis, H-1 and C-13 NMR spectra. FT-IR, FT-Raman and dispersive Raman spectra were recorded in the solid phase. ... -
The Finite-Size Scaling Study of Five-Dimensional Ising Model
(POLISH ACAD SCIENCES INST PHYSICS, 2016)The five-dimensional ferromagnetic Ising model is simulated on the Creutz cellular automaton algorithm using finite-size lattices with linear dimension 4 <= L <= 8. The critical temperature value of infinite lattice is ... -
Charge transfer through amino groups-small molecules interface improving the performance of electroluminescent devices
(ELSEVIER SCIENCE BV, 2016)A carboxylic group functioned charge transporting was synthesized and self-assembled on an indium tin oxide (ITO) anode. A typical electroluminescent device [modified ITO/TPD (50 nm)/Alq(3) (60 nm)/LiF (2 nm)/(120 nm)] was ... -
Pressure-induced phase transitions and structural properties of CoF2: An ab-initio molecular dynamics study
(PERGAMON-ELSEVIER SCIENCE LTD, 2016)The crystal structure of CoF2 was studied theoretically using first-principles density functional theory (DFT) methods within the generalized gradient approximation (GGA) and local density approximation (LDA) under rapid ... -
Deposition of CZTSe thin films and illumination effects on the device properties of Ag/n-Si/p-CZTSe/In heterostructure
(ELSEVIER SCIENCE SA, 2017)Characterization of Cu2ZnSnSe4 (CZTSe) thin films deposited by thermal evaporation sequentially from the pure elemental sources and in-situ post annealing was carried out at 400 C under Se evaporation atmosphere. Another ... -
Experimental and Theoretical Vibrational Spectroscopic Study of Zinc (II) Halide Complexes of 4-Acetylpyridine
(GAZI UNIV, 2017)In the present work, we present a detailed experimental and theoretical study of the zinc (II) halide complexes of 4-acetylpyridine (abbreviated as 4-Ap) (Zn (L)(2) X-2, [where L: C7OH7N; X: Cl, Br and I]). The infrared ... -
Theoretical calculations of high-pressure phases of NiF2: An ab initio constant-pressure study
(MAIK NAUKA/INTERPERIODICA/SPRINGER, 2016)We have studied the structural properties of the antiferromagnetic NiF2 tetragonal structure with P4(2)/mnm symmetry using density functional theory (DFT) under rapid hydrostatic pressure up to 400 GPa. For the exchange ... -
Optical and electrical characteristics of thermally evaporated Cu0.5Ag0.5InSe2 thin films
(ELSEVIER SCIENCE SA, 2017)In this study, optical and electrical characteristics of the Cu0.5Ag0.5InSe2 (CAIS) polycrystalline thin films were investigated. They were deposited on soda lime glass substrates with the evaporation of pure elemental ... -
Ab Initio Molecular Dynamics Simulation of Pressure-Induced Phase Transition in MgS
(MAIK NAUKA/INTERPERIODICA/SPRINGER, 2017)Pressure-induced phase transition in MgS is studied using a constant pressure ab initio molecular dynamics method, and a solid evidence of existence of its high-pressure phase is provided. As predicted by total energy ... -
Investigation of precursor sequence and post-annealing effects on the properties of Cu2SnZnSe4 thin films deposited by the elemental thermal evaporation
(IOP PUBLISHING LTD, 2017)Cu2ZnSnSe4 (CZTSe) thin films were deposited onto soda lime glass substrates by thermal evaporation using the pure elemental sources. The influence of the sequential deposition order of Zn and Sn precursor layers for ... -
Study on the electrical properties of ZnSe/Si heterojunction diode
(SPRINGER, 2017)ZnSe thin film is e-beam evaporated on monocrystalline p-Si to fabricate n-ZnSe/p-Si heterojunction. The electrical properties were investigated by current-voltage (I-V), capacitance-voltage (C-V) and conductance-voltage ... -
Analysis of current conduction mechanism in CZTSSe/n-Si structure
(SPRINGER, 2018)In this study, Cu2ZnSn(S,Se)(4) (CZTSSe) thin films were deposited by the single step thermal evaporation process using the sintered powder of CZTSSe on soda lime glass (SLG) and Si wafer substrates. The structural, optical, ... -
Lattice dynamic properties of Rh2XAl (X=Fe and Y) alloys
(ELSEVIER SCIENCE BV, 2018)The electronic band structure, elastic and vibrational spectra of Rh2FeAl and Rh2YAl alloys were computed in detail by employing an ab-initio pseudopotential method and a linear-response technique based on the density-functional ...
