Makale Koleksiyonu: Recent submissions

Now showing items 241-260 of 435

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 ...
Energy levels and strong electric dipole transitions in magnesium-like gold

Günday Konan, Gülay; Özdemir, Leyla; Ürer, Güldem (THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND, 2014)

We have reported the energy levels and strong electric dipole transition parameters such as wavelengths, weighted oscillator strengths and transition rates (or probabilities) in magnesium-like gold (Au67+, Z=79) using ...
Structural, electronic, and dynamical properties of Si(110) capped with a monolayer of GaAs

Tütüncü, Hüseyin Murat (AMER PHYSICAL SOC, 2002)

Using a first-principles pseudopotential technique, we have presented structural and electronic properties of the Si(110) surface capped with a monolayer of GaAs. These results are further used to investigate the ...
Phonon anomalies and superconductivity in the Heusler compound YPd2Sn

Tütüncü, Hüseyin Murat (AMER INST PHYSICS, 2014)

We have studied the structural and electronic properties of YPd2Sn in the Heusler structure using a generalized gradient approximation of the density functional theory and the ab initio pseudopotential method. The electronic ...
Aerogel Efficiencies of Threshold Cherenkov Counters

Tonguç, Barış Tamer; Citci, S (SPRINGER HEIDELBERG, 2014)

We present the aerogel efficiencies of the Cherenkov counters used as a sub-component of Bates large acceptance spectrometer toroid. The events of the elastic channel of electron-proton scattering from hydrogen is utilized. ...
SIMULATION OF THE ZENITH ANGLE DEPENDENCE OF COSMIC MUON INTENSITY IN SLANIC SALT MINE WITH GEANT4

Bektaşoğlu, Mehmet (CALEA 13 SEPTEMBRIE NR 13, SECTOR 5, BUCURESTI 050711, ROMANIA, 2014)

We have investigated the zenith angle distribution of muon intensities at three different depths of Slanic salt mine for the first time, using GEANT4 simulation package. Two of the locations, namely Level 8 of active ...
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 ...
1-Pentamethylbenzyl-3-(n)buthylbenzimidazolesilver(I)bromide complex: Synthesis, characterization and DFT calculations

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

A novel NHC complex of silver(I) ion, 1-pentamethylbenzyl-3-(n)buthylbenzimidazolesilver(I)bromide, was prepared and fully characterized by single crystal X-ray structure determination. FT-IR, NMR and UV-vis spectroscopies ...
The ground-state magnetic moments of odd-mass Hf isotopes

Yakut, Hakan; Tabar, Emre; Alı Akbar Kulıev; Ekber Gulıyev (SCIENDO, 2014)

In this paper the Quasiparticle-Phonon Nuclear Model (QPNM), based on QRPA (Quasiparticle Random Phase Approximation) phonons, has been utilized to investigate spin polarization effects on the groundstate magnetic properties ...
Origin of superconductivity in layered centrosymmetric LaNiGa2

Tütüncü, Hüseyin Murat (1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA, 2014)

We have examined the origin of superconductivity in layered centrosymmetric LaNiGa2 by employing a linear response approach based on the density functional perturbation theory. Our results indicate that this material is a ...