Fen-Edebiyat Fakültesi: Recent submissions

Now showing items 1121-1140 of 1561

A comparative ab initio study of superconductivity in the body centered tetragonal YC2 and LaC2

Tütüncü, Hüseyin Murat; G. P. Srivastava (AMER INST PHYSICS, 2015)

Ab initio studies of the electronic band structure and phonon dispersion relations, using the planewave pseudopotential method and the density functional theory, have been made for the superconducting materials YC2 and ...
Vibrational properties of the As-deposited InP(110) surface

Tütüncü, Hüseyin Murat; Aslan, Metin (ELSEVIER SCIENCE BV, 2002)

We report on the vibrational properties of arsenic-deposited InP(110) surface based on investigations carried out using an adiabatic bond charge model. We have considered two structural models: epitaxially continued layer ...
Calculations of Electronic Structure and Nonlinear Optical Parameters of 4-Methoxybenzaldehyde-N-Methyl-4-Stilbazolium Tosylate*

Tamer, Ömer; Avcı, Davut; Atalay, Yusuf (SPRINGER, 2014)

The optimized molecular geometry, vibrational frequencies, and gauge including atomic orbital (GIAO) H-1 and C-13 chemical shifts of 4 -methoxybenzaldehyde-N-methyl-4-stilbazolium tosylate (MBST) were calculated using ...
Phonons on group-III nitride (110) surfaces

Tütüncü, Hüseyin Murat (AMERICAN PHYSICAL SOC, 2002)

We have applied the adiabatic bond-charge model within a supercell approach to study the lattice dynamics of group-III nitride (110) surfaces. The structural and electronic information necessary for these calculations is ...
Crystal structure and spectroscopic characterization of (E)-2-(((4-bromo-2-(trifluoromethoxy)phenyl)imino)methyl)-4-nitrophenol: A combined experimental and computational study

Tamer, Ömer; Necmi Dege; Gunes Demirtas; Avcı, Davut; Atalay, Yusuf; Mustafa Macit (ELSEVIER SCIENCE BV, 2014)

A novel compound crystallizes in the triclinic space group P-1 with a = 7.674(4) angstrom, b = 12.584(6) angstrom, c = 15.921(6) angstrom, alpha = 89.62(4)degrees, beta = 84.34(4)degrees, gamma = 73.77(4)degrees and Z=4. ...
Theoretical Investigation of 6-(3,3,4,4,4-Pentafluoro-2-Hydroxy-1-Butenyl)-2,4-Dimethoxy-Pyrimidine Molecule

Hacer Pir; Nergin Gunay; Avcı, Davut; Tamer, Ömer; Erdogan Tarcan; Atalay, Yusuf (SPRINGER HEIDELBERG, 2014)

In this paper, we report a theoretical study on conformational, natural bond orbital (NBO) and nonlinear optical (NLO) analysis, molecular geometry, vibrational frequencies, H-1 and C-13 NMRchemical shifts values of the ...
The first-principles study on physical properties and phase stability of Boron-V (BN, BP, BAs, BSb and BBi) compounds

Üstündağ, Mehmet; Yalçın, Battal Gazi (ELSEVIER, 2014)

The physical properties of Boron - group V compounds have been investigated systematically by using density functional theory, based on the full-potential linearized augmented plane-wave method. Generalized gradient ...
High temperature thermostatistics of fermionic Fibonacci oscillators with intermediate statistics

Arıkan, Ali Serdar (ELSEVIER SCIENCE BV, 2014)

In this study, we pursue an original idea about whether unique deformed particle algebra could effectively describe a set of crucial quantum properties including the non-standard statistics of particles, the internal ...
Theoretical analysis on structural, spectroscopic, and electronic properties of some 2-aminobenzimidazole complexes by using PBE1PBE, B3LYP, and HF methods

Tamer, Ömer; Fatih Gozuacik; Avcı, Davut; Atalay, Yusuf (PLEIADES PUBLISHING INC, 2014)

The molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) H-1 and C-13 chemical shift values of ABZ-TNB [ABZ-TNB: 2-aminobenzimidazole-trinitrobenzene] and ABZ-PA [ABZ-PA: 2-aminobenzimidazole-picric ...
Theoretical Investigations on Nonlinear Optical and Spectroscopic Properties of 6-(3,3,4,4,4-Pentafluoro-2-hydroxy-1-butenyl)-2,4-pyrimidinedione: An Efficient NLO Material

Tamer, Ömer; Avcı, Davut; Atalay, Yusuf (MAIK NAUKA/INTERPERIODICA/SPRINGER, 2014)

In this study, quantum chemical calculations of geometric parameters, conformational, natural bond orbital (NBO) and nonlinear optical (NLO) properties, vibrational frequencies, H-1 and C-13 NMR chemical shifts of the title ...
Conformational, spectroscopic and nonlinear optical properties of biologically active N,N-dimethyltryptamine molecule: A theoretical study

N, Öner; Tamer, Ömer; Avcı, Davut; Atalay, Yusuf (PERGAMON-ELSEVIER SCIENCE LTD, 2014)

The effective psychoactive properties of N,N-dimethyltryptamine (DMT) known as the near-death molecule have encouraged the imagination of many research disciplines for several decades. Although there is no theoretical ...
Theoretical examination of electron-phonon interaction and superconductivity in the hexagonal pnictide SrPtAs

Tütüncü, Hüseyin Murat (TAYLOR & FRANCIS LTD, 2014)

We have calculated the structural and electronic properties of SrPtAs in a hexagonal KZnAs-type of crystal structure using a generalized gradient approximation of the density functional theory and the ab initio planewave ...
Ground state, phonon spectrum, and superconducting properties of the cubic inverse perovskite CuNNi3

Tütüncü, Hüseyin Murat (ELSEVIER, 2014)

Using a first-principles approach, based on pseudopotentials and the density functional theory, we have investigated the origin of superconductivity in the cubic inverse perovskite CuNNi3. The electronic results reveal ...
Optical Properties of BN and BBi Compounds

Yalçın, Battal Gazi; Üstündağ, Mehmet; Aslan, Metin (POLISH ACAD SCIENCES INST PHYSICS, 2014)

We have investigated optical properties which are very important for optoelectronic devices, such as laser modulators, photo detectors, optical amplifier and high efficient solar cells of BN and BBi using the density ...
An Investigation on the Fine Structure Levels in the Ground State Configuration for the Antimony Anion

Özdemir, Leyla (WALTER DE GRUYTER GMBH, 2014)

We have investigated the correlation, relativistic, and isotope shift effects on the fine structure levels in the ground state configuration for the antimony anion (Sb-). Energies and radiative transition probabilities ...
Determination of Ra-226 concentration in bottled mineral water and assessment of effective doses, a survey in Turkey

Tabar, Emre; Yakut, Hakan (IJRR-IRANIAN JOURNAL RADIATION RES, 2014)

Background: There is a rapid increase worldwide in the consumption of mineral waters which may contain different level of radioactive elements, especially, Ra-226 K in addition to varying amounts of beneficial salts. ...
Structural and Spectroscopic Characterization of 1-(5-Brornothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one: An Analysis of Electronic and NLO Properties

Tamer, Ömer; Avcı, Davut; Atalay, Yusuf (POLISH ACAD SCIENCES INST PHYSICS, 2014)

The molecular structure of 1-(5-bromothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one with C13H8BrNO3S empirical formula was simulated using B3LYP and CAM-B3LYP levels of density functional theory. After BTNP was optimized ...
The synthesis, characterization and theoretical study on nicotinic acid [1-(2,3-dihydroxyphenyl)methylidene]hydrazide

Avcı, Davut; Tamer, Ömer; Atalay, Yusuf (PERGAMON-ELSEVIER SCIENCE LTD, 2014)

In this study, we reported a combined experimental and theoretical study on nicotinic acid [1-(2,3-dihydroxyphenyl)methylidene]hydrazide (C13H11N3O3) molecule. The title compound was prepared and characterized by H-1 and ...
Quantum chemical calculations on the geometrical, conformational, spectroscopic and nonlinear optical parameters of 5-(2-Chloroethyl)-2,4-dichloro-6-methylpyrimidine

Gumus, Hp; Tamer, Ömer; Avcı, Davut; Atalay, Yusuf (PERGAMON-ELSEVIER SCIENCE LTD, 2014)

The optimized geometry, H-1 and C-13 NMR chemical shifts, conformational and natural bond orbital (NBO) analyses, thermodynamic parameters, molecular surfaces, Mulliken, NBO and APT charges for 5-(2-Chloroethyl)-2,4-dich ...
A comparative study of selected disperse azo dye derivatives based on spectroscopic (FT-IR, NMR and UV-Vis) and nonlinear optical behaviors

Çoruh, Ali (PERGAMON-ELSEVIER SCIENCE LTD, 2014)

In the present work, a combined experimental and quantum chemical study on ground state equilibrium structure, spectroscopic and nonlinear optical properties of selected disperse azo dye molecules are reported. The vibrational ...