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Orta Anadolu Bölgesi Aksaray- Güzelyurt kaolinitik killerinin FT-IR spektropisi ile incelenmesi
(Selçuk Üniversitesi Mühendislik-Mimarlık Fakültesi, 2007)
Orta Anadolu Bölgesi Aksaray ilinin güney doğusunda bulunan Güzelyurt çalışma alanından alınan kil örnekleri FT-IR spektroskopisi ile incelenmiştir. İlk önce, standart killer olan illit, karışık tabakalı illit-smektit, ...
Computation of rotation matrices making lined‐up to the local cartesian coordinates
(Wiley Online Lİbrary, 2007)
Rotation matrices were expressed in terms of Gaunt coefficients and complex spherical harmonics. The rotation matrices were calculated using two different ways. In the first, Gaunt coefficients and normalized complex ...
Evaluation of orbital‐ and ground state energies of some open‐ and closed‐shell atoms over integer and noninteger slater type orbitals
(Wiley Online Library, 2007)
Ab initio calculations of the orbital and the ground state energies of some open‐ and closed‐shell atoms over Slater type orbitals with quantum numbers integer and Slater type orbitals with quantum numbers noninteger have ...
Evaluation of two-center one- and two-electron integrals over slater type orbitals
(2006)
A formulation previously presented by the authors for coulomb integrals was generalized to other two-center integrals, except exchange integral. Within this frame, molecular integrals were expressed in terms of some new ...
Ab initio study on hypothetical silver nitride
(2008)
We perform the ab initio calculations based on norm-conserving pseudopotentials and density functional theory to investigate the structural, elastic, and thermodynamical properties for silver nitride (AgN) compound that ...
Investıgatıon of electronıc structure of a quantum dot usıng slater-type orbıtals and quantum genetıc algorıthm
(World Scientific, 2007)
In this study, electronic properties of a low-dimensional quantum mechanical structure have been investigated by using Genetic Algorithm (GA). One- and two-electron Quantum Dot (QD) systems with an on-center impurity are ...
Conformational and vibrational studies of triclosan
(2009)
The conformational equilibrium of triclosan (5-chloro-2-(2, 4-dichlorophenoxy) phenol) have been calculated using density functional theory (DFT/B3LYP/6-311++G(d, p)) method. Four different geometries were found to correspond ...
Theoretical study on gas-phase conformations and vibrational assignment of methylphenidate
(ELSEVIER SCIENCE BV, 2009)
The molecular geometry, the normal mode frequencies and corresponding vibrational assignments of methylphenidate in the ground state were performed by DFT/B3LYP level of theory using the 6-311++G(d, p) basis set. Harmonic ...
Quantized magnetic flux through the electronic orbits of Dirac hydrogen atom and its relation with the spin dependent selection rules and photons intrinsic flux
(Institute of Physics Publishing, 2009)
We have calculated the changes in the quantized magnetic fluxes corresponding to the electronic orbits of Dirac hydrogen atom within the framework of Dirac theory and found that the flux change between the final state and ...
A first-principles studies on TIX (X=P, As)
(Versita, 2008)
We present an ab initio study of the structural, electronic and thermodynamic properties of TIX(X=P,As). The plane-wave pseudopotential approach to the density-functional theory within the LDA and GGA approximations ...
