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Browsing Fizik / Physics by Author "Sakarya Üniversitesi/Fen-Edebiyat Fakültesi/Fizik Bölümü"

Now showing items 21-40 of 401

A theoretical investigation of the magnetic dipole moment of the ground- and excited-states below 600 keV in well-deformed W-183,W-185, Re-185,Re-187 and Os-187,Os-189

Tabar, Emre (WORLD SCIENTIFIC PUBL CO PTE LTD, 2019)

Magnetic dipole moments of the ground- and excited-states below 600 keV in W-183,W-185, Re-185,Re-187 and Os-187,Os-189 nuclei have been systematically studied in the framework of a microscopic Quasiparticle Phonon Nuclear ...
A theoretical study on 1-(thiophen-2-yl-methyl)-2-(thiophen-2-yl)-1H-benzimidazole

Atalay, Yusuf; Avcı, Davut; Başoğlu, Adil (PERGAMON-ELSEVIER SCIENCE LTD, 2007)

The molecular geometry and vibrational frequencies of 1-(thiophen-2-yl-methyl)-2-(thiophen-2-yl)-1H-benzimidazole (C16H12N2S2) in the ground state has been calculated using the Hartree-Fock (HF) and density functional ...
A theoretical study on 2-chloro-5-(2-hydroxyethyl)-4-methoxy-6-methylpyrimidine by DFT/ab initio calculations

Hacer Pir Gumus; Tamer, Ömer; Avcı, Davut; Atalay, Yusuf (DE GRUYTER OPEN LTD, 2015)

Quantum chemical calculations have been performed to study the molecular geometry, H-1 and C-13 NMR chemical shifts, conformational, natural bond orbital (NBO) and nonlinear optical (NLO) properties of the 2-chloro-5-(2- ...
A THEORETICAL STUDY ON A CHIRAL COORDINATION OF SILVER(I) WITH SACCHARINATE AND PYRIDINE [Ag(sac)(py)]

Avcı, Davut; Atalay, Yusuf; Çelik, Tülay (SPRINGER HEIDELBERG, 2010)

The molecular geometry, the normal mode frequencies, and corresponding vibrational assignments of chiral coordination monomer silver(I) with saccharinate and pyridine [Ag(sac)(py)] in the ground state were performed by HF ...
A Theoretical Study on N '-[(Z)-(4-Methylphenyl)Methylidene]-4-Nitrobenzohydrazide (NMPMN)

Muhammet Okur; Nazmiye Albayrak; Tamer, Ömer; Avcı, Davut; Atalay, Yusuf (SPRINGER, 2018)

Quantum mechanical calculations of ground state energy, vibration wavenumbers, and electronic absorption wavelengths of N '-[(Z)-(4-methylphenyl)methylidene]-4-nitrobenzohydrazide with C15H13N3O3 empirical formula was ...
A theoretical study on N-phenyl-N '-(2-thienylmethylene)hydrazine

Atalay, Yusuf (PERGAMON-ELSEVIER SCIENCE LTD, 2007)

The molecular geometry and vibrational frequencies of N-phenyl-AP-(2-thienyimethylene)hydrazine (C11H10N2S) have been calculated using Hartree-Fock and density functional method (B3LYP) with 6-31G(d) basis set. The optimized ...
A theoretical study on structural, spectroscopic, electronic and electric properties of 4-chloro 4-nitrostilbene

Tamer, Ömer; Avcı, Davut; C. Arioglu; A. Basoslu; Atalay, Yusuf (INDIAN ASSOC CULTIVATION SCIENCE, 2015)

Organic crystals based on the donor and acceptor conjugated system display excellent nonlinear optical properties. In this study, nonlinear optical single crystal 4-chloro 4-nitrostilbene has been modeled on the basis of ...
A Theoretical Study on Structural, Spectroscopic, Electronic and Nonlinear Optical Properties of 1-[(E)-{[4-(Morpholin-4-Yl)Phenyl]Imino}Methyl]Naphthalen-2-Ol

Hacer Pir Gumus; Tamer, Ömer; Avcı, Davut; Atalay, Yusuf; Erdogan Tarcan (SPRINGER, 2016)

Density functional theory calculations on ground state molecular geometry, stable conformers, and vibrational wavenumbers for 1-[(E)-{[4-(morpholin-4-yl)phenyl]imino}methyl]naphthalen-2-ol (MPIMN) molecule were performed ...
A theoretical study on the ground and low-energy magnetic dipole characteristics of Pu-239 nucleus

Tabar, Emre (ELSEVIER SCIENCE BV, 2019)

A microscopic model analysis of the magnetic dipole (M1) properties of Pu-239 nucleus, which is a fissile material not only used in nuclear weapons but also used in some nuclear reactors as a source of energy, has been ...
A unique manganese (II) complex of 4-methoxy-pyridine-2-carboxylate: Synthesis, crystal structure, FT-IR and UV-Vis spectra and DFT calculations

Tamer, Ömer (ELSEVIER SCIENCE BV, 2017)

The first metal complex of 4-Methoxy-pyridine-2-carboxylic acid, [Mn(4-mpic)(2)(H2O)(2)], has been synthesized, and its crystal structure has been determined by X-Ray diffraction method. The FT-IR spectrum for [Mn(4-mpic ...
Ab initio calculation of phonons for bulk TiC and TiC(001)(1X1)

Bağcı, Sadık; Tütüncü, Hüseyin Murat (AMER PHYSICAL SOC, 2009)

We present an ab initio pseudopotential study, within the local density functional approximation, of the structural and elastic properties of rock-salt TiC. The calculated structural and elastic properties of TiC are in ...
Ab initio calculation of phonons in bulk HfC and the HfC(001)(1 x 1) surface

Bağcı, Sadık; Tütüncü, Hüseyin Murat; Duman, Sıtkı (TAYLOR & FRANCIS LTD, 2011)

Structural, elastic and dynamical properties of the rock-salt HfC have been studied by employing an ab initio pseudopotential method and a linear response scheme, within the generalised gradient approximation. In addition ...
Ab initio calculation of the ground-state properties of COSi2

Tütüncü, Hüseyin Murat; Duman, Sıtkı (IOP PUBLISHING LTD, 2005)

We have investigated the structural and electronic properties of CoSi2 by using a generalized gradient approximation of the density functional theory and ab initio pseudopotentials. The calculated lattice constant and ...
Ab initio calculation of the molecular structure and vibration frequencies of carbonate ions coordinated to calcium ions in the zeolite CaA by Hartree-Fock methods

Atalay, Yusuf (WALTER DE GRUYTER GMBH, 2005)

The molecular structures and vibration frequencies of unidentate and bidentate coordinations of carbonate ions to calcium ions in the zeolite CaA have been investigated, using the Hartree-Fock method implementing 6-31 G ...
Ab initio calculation of the structural and dynamical properties of the zinc-blende BN and its (110) surface

Bağcı, Sadık; Duman, Sıtkı; Tütüncü, Hüseyin Murat (ELSEVIER SCIENCE SA, 2006)

Using a first-principles pseudopotential technique, we have presented static and dynamical properties of cubic-BN. The calculated values for the lattice constant, bulk modulus, its first derivative and optical dielectric ...
Ab initio calculations and dynamical properties of the Se : InP(110) and Te : InP(110)

Tütüncü, Hüseyin Murat; Güney, Yılmaz (ELSEVIER SCIENCE BV, 2006)

We present results of ab initio theoretical investigations of the structural and dynamical properties of the Se:InP(110) and Te:InP(110) surfaces, by employing the plane wave pseudopotential method, the local density ...
Ab initio calculations of phonon dispersion relations for bulk and (110) surface of cubic InN

Bağcı, Sadık; Duman, Sıtkı; Tütüncü, Hüseyin Murat (PERGAMON-ELSEVIER SCIENCE LTD, 2009)

The ground-state structural and dynamical properties of cubic InN and its (110) surface are calculated using density functional theory within the generalised gradient approximation. A detailed discussion is provided for ...
Ab initio calculations of structural, electronic and dynamical properties of BeSe(110) surface

Bağcı, Sadık; Tütüncü, Hüseyin Murat (ELSEVIER SCIENCE BV, 2007)

We use an ab initio pseudopotential method within the local-density approximation to determine the structural and electronic properties of the BeSe(1 1 0) surface. The relaxed geometry of this surface shows tilted cation-anion ...
Ab initio calculations of surface phonons of the hydrogen-terminated Si(110)-(1 x 1) surface

Tütüncü, Hüseyin Murat; Karaca, Ertuğrul; G. P. Srivastava (ELSEVIER SCIENCE BV, 2016)

A first-principles study, using a linear-response approach based on the pseudopotential method and the generalised gradient approximation, has been made to examine the phonon spectrum of the hydrogen-terminated Si(110)-(1 ...
Ab initio Hartree-Fock calculations on linear and second-order nonlinear optical properties of new acridine-benzothiazolylamine chromophores

Avcı, Davut; Atalay, Yusuf; Cömert, Hüseyin (SPRINGER, 2008)

The calculation of optimized molecular structure and molecular hyperpolarizability of four new acridine-benzothiazolylamine chromophores (1-4) [2-nitro-6-(piperid-1-yl) acridine (1), 6-(benzothiazol-2-yl-amino)-2-nitro-acridine ...