Fen-Edebiyat Fakültesi: Recent submissions

Now showing items 921-940 of 1561

Vibrational spectra and molecular structure of chiral and racemic 4-phenyl-1,3-oxazolidin-2-one by density functional theory and ab initio Hartree-Fock calculations

Atalay, Yusuf; Avcı, Davut; Başoğlu, Adil (PERGAMON-ELSEVIER SCIENCE LTD, 2006)

The vibrational frequencies and molecular geometry of (R)- and (rac)-4-phenly-1,3-oxazolidin-2-one (4-POO) in the ground state have been calculated using the Hartree-Fock and density functional method (B3LYP) with 6-31G(d) ...
Theoretical studies of molecular structure and vibrational spectra of 2-amino-5-phenyl-1,3,4-thiadiazole

Atalay, Yusuf; Avcı, Davut; Başoğlu, Adil (PERGAMON-ELSEVIER SCIENCE LTD, 2006)

The molecular geometry and vibrational frequencies of 2-amino-5-phenyl-1,3,4-thiadiazole (C8H7N3S) in the ground state has been calculated using the Hartree-Fock and density functional method (B3LYP) with 6-31G(d) basis ...
First-principles studies of ground-state and dynamical properties of MgS, MgSe, and MgTe in the rocksalt, zinc blende, wurtzite, and nickel arsenide phases

Duman, Sıtkı; Bağcı, Sadık; Tütüncü, Hüseyin Murat (AMERICAN PHYSICAL SOC, 2006)

An ab initio pseudopotential method is used to investigate the structural and electronic properties of MgS, MgSe, and MgTe in the rocksalt, zinc blende, wurtzite, and nickel arsenide phases. It is found that rocksalt is ...
Low-lying magnetic dipole strength distribution in the gamma-soft even-even Ba130-136

Ertuğral Yamaç, Filiz; Guliyev, Ali (SPRINGER, 2006)

In this study the scissors mode 1(+) states are systematically investigated within the rotational invariant Quasiparticle Random Phase Approximation (QRPA) for Ba130-136 isotopes. We consider the 1(+) vibrations generated ...
Electron scattering from high-momentum neutrons in deuterium

Bektaşoğlu, Mehmet (AMER PHYSICAL SOC, 2006)

We report results from an experiment measuring the semiinclusive reaction H-2(e,e(')p(s)) in which the proton p(s) is moving at a large angle relative to the momentum transfer. If we assume that the proton was a spectator ...
Atomic vibrations on the alpha-Sn(001)(2x1) surface investigated by a linear response scheme and an adiabatic bond-charge model

Tütüncü, Hüseyin Murat; Duman, Sıtkı; Bağcı, Sadık (AMERICAN PHYSICAL SOC, 2005)

The atomic geometry on the alpha-Sn(001)(2x1) surface have been studied by applying the ab initio pseudopotential method. Using the relaxed geometry, we studied atomic vibrations on this surface by employing two different ...
The aging effect within incommensurate phase in TlGaSe2

Şentürk, Erdoğan (ELSEVIER SCIENCE BV, 2006)

The effects of physical aging on the dielectric constant of TlGaSe2 layered ferroelectric crystal were investigated. Isothermal aging processes were done within incommensurate phase in TlGaSe2 ferroelectric single crystals ...
The effect of the neutron-proton pairing interaction on the excited 0+states in some deformed nuclei of the rare-earth region

Guliyev, Ali (E D P SCIENCES, 1999)

In this work, the effect of the special type of neutron-proton (snp) interaction which was proposed by the authors previously, on the excited 0+ states in deformed even-even nuclei is investigated using the Quasiparticle ...
Determination of the optical constants of 2-amino-5-phenyl-1,3,4-thiadiazole by Hartree-Fock and density functional method (B3LYP)

Atalay, Yusuf (ELSEVIER SCIENCE BV, 2005)

The optical constants (real and imaginary refractive index) and complex dielectric constants of 2-amino-5-phenyl-1,3,4-thiadiazole between 4000 and 400 cm(-1) at 25 degrees C were calculated using the Hartree-Fock and ...
Relativistic energies and transition probabilities for some highly excited levels in singly ionized indium

Özdemir, Leyla (PERGAMON-ELSEVIER SCIENCE LTD, 2005)

For some excited levels (n less than or equal to 8), the energies, wavelengths, oscillator strengths and transition probabilities calculations in singly ionized indium have been calculated within the framework of ...
Molecular structure and vibrational spectra of N-mesylhydroxylamin and N-mesyl-0-methylhydroxylamin by density functional theory and ab initio Hartree-Fock calculations

Atalay, Yusuf; Avcı, Davut; Başoğlu, Adil; Öztürk, Ali (ELSEVIER SCIENCE BV, 2005)

The molecular geometry and vibrational frequencies of N-mesylhydroxylamin (N-MHN) and N-mesyl-O-methylhydroxylamin (N-MMHN) in the ground state have been calculated using the Hartree-Fock and density functional method ...
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 ...
Molecular structure and vibrational spectra of [2-Oxo-2-(4-acetyl) phenyl amino] ethylene methacrylate by density functional theory and ab initio Hartree-Fock calculations

Atalay, Yusuf (TAYLOR & FRANCIS LTD, 2005)

The molecular geometry and vibrational frequencies of the [2-Oxo-2-(4-acetyl) phenyl amino] ethylene methacrylate (APEMA) were examined theoretically using the Hartree-Fock and Density function method (B3LYP) with 6-31G(d) ...
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 ...
Dielectric properties of thallium gallium diselenide layered crystal in the incommensurate phase

Şentürk, Erdoğan (WILEY-V C H VERLAG GMBH, 2005)

The dielectric measurements of the layered crystal were studied in temperature range of successive phase transitions. The measurements revealed that the phase transition occurred in 242 K is an incommensurate phase transition. ...
Thermal history and dielectric behavior in the incommensurate phase of TlGaSe2

Şentürk, Erdoğan (ELSEVIER SCIENCE BV, 2005)

The results of measurements of the dielectric constant of TlGaSe2 in the temperature range of successive phase transitions in various regimes, including the measurements after annealing the sample at a fixed temperature ...
Thermal hysteresis and memory effects in TlGaSe2 crystal with incommensurate phase

Şentürk, Erdoğan (TAYLOR & FRANCIS LTD, 2005)

Temperature dependencies of dielectric permittivity of TlGaSe2 have been measured under various thermal cycles. Peculiarities of anomalies in temperature dependencies of dielectric permittivity corresponding to structural ...
Surface phonons on Si(001)/As(2x1)

Tütüncü, Hüseyin Murat (ELSEVIER SCIENCE BV, 1999)

We present results of phonon calculations for the Si(001)/As(2x1) surface using the adiabatic bond-charge model. It is found that this surface is characterized by two pronounced peaks in the phonon density of states. One ...
Molecular structure and vibrational spectra of melamine diborate by density functional theory and ab initio Hartree-Fock calculations

Atalay, Yusuf; Avcı, Davut; Başoğlu, Adil; Okur, İbrahim (ELSEVIER SCIENCE BV, 2005)

The molecular geometry-and vibrational frequencies of melamine diborate in the ground state have been calculated using the Hartree-Fock and density functional methods (B3LYP) with 6-31G(d) basis set. The optimized geometric ...
Superconductivity in simple elemental solids - A computational study of boron-doped diamond and high pressure phases of Li and Si

Tütüncü, Hüseyin Murat (IOP PUBLISHING LTD, 2005)

The superconducting phase of several elemental solids under ambient (p-doped diamond) and high pressure conditions (face-centred cubic phases of Li and Si-V) have been studied with the linear response method. The computed ...