Makale Koleksiyonu: Recent submissions

Now showing items 221-240 of 435

Ab initio investigation of superconductivity in noncentrosymmetric Ca3Ir4Ge4

Tütüncü, Hüseyin Murat; G. P. Srivastava (TAYLOR & FRANCIS LTD, 2015)

K is obtained, in good agreement with a recent experimental study.
Manganese ferrite prepared using reverse micelle process: Structural and magnetic properties characterization

Mohd. Hashim; Sagar E. Shirsath; S. S. Meena; M. L. Mane; Shalendra Kumar; Pramod Bhatt; Ravi Kumar; N. K. Prasad; S. K. Alla; Jyoti Shah; R. K. Kotnala; K. A. Mohammed; Şentürk, Erdoğan (ELSEVIER SCIENCE SA, 2015)

Reverse microemulsion process was employed to prepare of nanocrystalline Mn3+ substituted MnFe2-xMnxO4 ferrites. The structural, magnetic and dielectric properties were studied for different concentrations of Mn3+. The ...
The Synthesis, Characterization, Crystal Structure and Photophysical Properties of a New Meso-BODIPY Substituted Phthalonitrile

Atalay, Yusuf; Yıldız, Salih Zeki (SPRINGER/PLENUM PUBLISHERS, 2015)

A new highly fluorescent difluoroboradipyrromethene (BODIPY) dye (4) bearing an phthalonitrile group at meso-position of the chromophoric core has been synthesized starting from 4-(4-meso-dipyrromethene-phenoxy)phthalonitrile ...
Comparative study of DFT/B3LYP, B3PW91, and HSEH1PBE methods applied to molecular structures and spectroscopic and electronic properties of flufenpyr and amipizone

Avcı, Davut; S. Bahceli; Tamer, Ömer; Atalay, Yusuf (CANADIAN SCIENCE PUBLISHING, NRC RESEARCH PRESS, 2015)

The optimized molecular structures, conformational analyses, vibrational (IR) frequencies and their assignments, maximum electronic absorption wavelengths (gas phase and in ethanol solvent), H-1 and C-13 NMR chemical shift ...
Geometry Optimization, Spectral Analysis, Molecular Electrostatic Potential Surface, and Nonlinear Optical Activity of 4-Methyl Anilinium Phenolsulfonate: a DFT Study

Tamer, Ömer; Avcı, Davut; Atalay, Yusuf (SPRINGER, 2015)

The optimized molecular structure, vibrational frequencies and corresponding vibrational assignments as well as H-1 NMR and C-13 NMR chemical shifts of 4-methyl anilinium phenolsulfonate have been investigated using quantum ...
Electron-phonon interaction and superconductivity in SnAs with the sodium chloride crystal structure

Tütüncü, Hüseyin Murat (PERGAMON-ELSEVIER SCIENCE LTD, 2015)

The ground state and electronic properties of the recently discovered superconducting SnAs in the sodium chloride crystal structure have been examined using density functional theory within the generalized gradient ...
Nonperipheral tetra phthalocyanines bearing alkyl chain moiety; Synthesis, characterization and fabrication of the OFET based on phthalocyanine

Bilgiçli, Ahmet Turgut; Yaraşır, Meryem Nilüfer; Kandaz, Mehmet; Cihat Ilik; Bağcı, Sadık (ELSEVIER SCIENCE SA, 2015)

In this study, the novel tetra nonperipherally alpha-substituted 1(4), 8(11), 15(18), 22(25)-tetrakis undecyloxy phthalocyanine derivatives bearing 1-dodecanol moiety, M{Pc[O-(CH2)(11)CH3)](4) (M=Co(2), Zn(3), Cu(4), ...
Synthesis, X-ray structure, spectroscopic characterization and nonlinear optical properties of Nickel (II) complex with picolinate: A combined experimental and theoretical study

Tamer, Ömer; Avcı, Davut; Atalay, Yusuf (ELSEVIER, 2015)

A novel Nickel (II) complex with picolinate was prepared and its structural characterization was carried out by X-ray diffraction method. Its vibration spectra (FT-IR and Raman) were recorded to investigate the vibrational ...
Cobalt-titanium multilayer thin films: Effect of thickness of titanium spacer layer on impedance properties

Şentürk, Erdoğan; Erkovan, Mustafa; M. Okutan; A. Kosemen; S. Ozturk; Y. Sahin (ELSEVIER SCI LTD, 2015)

We investigated the impedance parameters of cobalt titanium (Co-Ti) multilayer thin films deposited on native oxidized Si (100) substrate under ultra-high vacuum (4 x 10(-8) mbar) by magnetron sputtering at room temperature. ...
Band gap characterization of ternary BB1-xNx (0 <= x <= 1) alloys using modified Becke-Johnson (mBJ) potential

Yalcin, BG; (ELSEVIER SCIENCE BV, 2015)

The semi-local Becke-Johnson (BJ) exchange-correlation potential and its modified form proposed by Tran and Blaha have attracted a lot of interest recently because of the surprisingly accurate band gaps they can deliver ...
Electronic and optical properties of BBi and AlBi: Hybrid (YS-PBE0) function

Yalçın, Battal Gazi; Bağcı, Sadık; Üstündağ, Mehmet; Aslan, Metin (ELSEVIER SCIENCE BV, 2015)

III-Bi compounds have been extensively studied in recent years because of their wide applications in optoelectronic devices. Despite the wealth of theoretical works, optical properties of first two members of this family, ...
Electric dipole transitions for 3d(6)4s-3d(6)4p in Mn I

Eser, Selda; Özdemir, Leyla; Usta, Betül (PERGAMON-ELSEVIER SCIENCE LTD, 2015)

We have calculated the logarithmic weighted oscillator strengths and transition probabilities (or rates) for 3d(6)4s-3d(6)4p electric dipole transitions in neutral manganese (Mn I, Z=25) by using two configuration interaction ...
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 ...
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 ...