Güncel Gönderiler: Fizik Bölümü
Toplam kayıt 230, listelenen: 41-60
-
Pressure-induced phase transformation in CdO: An ab initio constant-pressure study
(EDP SCIENCES S A, 2008)A constant-pressure ab initio technique is used to study the behavior of CdO at high pressures. A phase transformation from the NaCl-type structure to the CsCl-type structure via a rhombohedral intermediate state is ... -
FT-IR, FT-Raman, NMR spectra, and molecular structure investigation of 2,3-dibromo-N-methylmaleimide: A combined experimental and theoretical study
(ELSEVIER SCIENCE BV, 2008)In the present work, the experimental and theoretical vibrational spectra and chemical shifts of 2,3-dibromo-N-methylmaleimide (2,3DBrNMM, C(5)H(3)NO(2)Br(2)) were studied. FT-IR and FT-Raman spectra of 2,3DBrNMM in the ... -
Experimental (FT-IR and FT-Raman spectra) and theoretical (ab initio HF, DFT) study of 2-chloro-5-methylaniline
(ELSEVIER SCIENCE BV, 2008)In this work, the experimental and theoretical vibrational spectra of 2-chloro-5-methylaniline (2C15MA, C7H8NCl) were studied. FF-IR and FT-Raman spectra of 2Cl5MA in the liquid phase were recorded in the region 4000-400 ... -
Experimental (UV, NMR, IR and Raman) and theoretical spectroscopic properties of 2-chloro-6-methylaniline
(TAYLOR & FRANCIS LTD, 2009)In this work, the experimental and theoretical UV, NMR and vibrational spectra of 2-chloro-6-methylaniline (2-Cl-6-MA, C7H8NCl) were studied. The ultraviolet absorption spectra of compound that dissolved in ethanol were ... -
Molecular structure, vibrational spectra and HOMO, LUMO analysis of 4-piperidone by density functional theory and ab initio Hartree-Fock calculations
(TAYLOR & FRANCIS LTD, 2009)Vibrational frequencies and geometrical parameters of 4-piperidone (4-PID) in the ground state have been calculated by using the Hartree-Fock (HF) and density functional methods (B3LYP) with 6-311++G(d,p) and 6-311+G(3df,2p) ... -
Infrared and Raman study of some isonicotinic acid metal(II) halide and tetracyanonickelate complexes
(PERGAMON-ELSEVIER SCIENCE LTD, 2009)In this study the M(IN)(2)Ni(CN)(4) [where M: Co, Ni, and Cd, and IN: isonicotinic acid, abbreviated to M-Ni-IN] tetracyanonickelate and some metal halide complexes with the following stoichiometries: M(IN)(G)X(2) (M: Co; ... -
Anomalous temperature dependence of the electrical resistivity in In0.17Ga0.83N
(PERGAMON-ELSEVIER SCIENCE LTD, 2009)Resistivity and Hall effect measurements on n-type undoped In0.17Ga0.83N alloy grown by metalorganic vapor phase epitaxy (MOVPE) technique were carried out as a function of temperature (15-350 K). In0.17Ga0.83N alloy is ... -
The spectroscopic (FT-IR and FT-Raman) and theoretical studies of 5-bromo-salicylic acid
(ELSEVIER SCIENCE BV, 2009)The experimental and theoretical study on the structures and vibrations of 5-bromo-salicylic acid (5-BrSA, C7H5BrO3) are presented. The Fourier transform infrared spectra (4000-400 cm(-1)) and the Fourier transform Raman ... -
DFT simulations and vibrational spectra of 4-chloro and 4-bromophenylboronic acid molecules
(WILEY-BLACKWELL, 2009)The experimental and theoretical vibrational spectra of 4-chloro- and 4-bromophenylboronic acids (abbreviated as 4Clpba and 4Brpba) were studied. The Fourier transform Raman and Fourier transform infrared (FTIR) spectra ... -
Theoretical investigation on the molecular structure, Infrared, Raman and NMR spectra of para-halogen benzenesulfonamides, 4-X-C6H4SO2NH2 (X = Cl, Br or F)
(ELSEVIER SCIENCE BV, 2009)In the present study, the structural properties of para-halogen benzenesulfonamides, 4-XC6H4SO2NH2 (4-chlorobenzenesulfonamicle (I). 4-bromobenzenesulfonamide (II) and 4-fluorobenzenesulfonamide (III)) have been studied ... -
Pressure-induced phase transition of BeO
(PERGAMON-ELSEVIER SCIENCE LTD, 2009)A constant pressure ab initio technique is used to study the pressure-induced phase transition in BeO. A first order phase transition from the wurtzite structure to a rocksalt structure at 700.0 GPa is successfully observed ... -
Infrared and Raman spectrum, molecular structure and theoretical calculation of 3,4-dichlorophenylboronic acid
(ELSEVIER, 2009)In this work, the experimental and theoretical study on the structures and vibrations of 3,4-dichlorophenylboronic acid (3,4-dcpba, C6H3B(OH)(2)Cl-2) are presented. The Fourier Transform Infrared spectra (4000-400 cm(-1)) ... -
The structural phase transition of ZnSe under hydrostatic and nonhydrostatic compressions: an ab initio molecular dynamics study
(IOP PUBLISHING LTD, 2009)Ab initio constant pressure molecular dynamics simulations within a generalized gradient approximation (GGA) are carried out to study the structural phase transformation of ZnSe under hydrostatic and nonhydrostatic conditions. ... -
High-pressure phases of ZrO2: An ab initio constant-pressure study
(AMER PHYSICAL SOC, 2009)The high-pressure behavior of ZrO2 is studied using an ab initio constant-pressure technique up to 140 GPa. Two high-pressure phases of ZrO2 are predicted through constant-pressure simulations. ZrO2 undergoes a first-order ... -
Non-adiabatic small polaron hopping conduction in Nb-doped TiO2 thin film
(ELSEVIER SCIENCE BV, 2009)Transport properties of Nb-doped titanium oxide (TiO2) thin film, obtained by a RF sputtering technique, have been investigated by means of the electrical conductivity and the Seebeck coefficient as a function of temperature ... -
Experimental and theoretical FT-IR and FT-Raman spectroscopic analysis of N1-methyl-2-chloroaniline
(WILEY-BLACKWELL, 2009)In this work, the experimental and theoretical vibrational spectra of N1-methyl-2-chloroaniline (C7H8NCl) were studied. FT-IR and FT-Raman spectra of the title molecule in the liquid phase were recorded in the region ... -
Dependence of film thickness on the structural and optical properties of ZnO thin films
(ELSEVIER SCIENCE BV, 2009)ZnO thin films are prepared on glass substrates by pulsed filtered cathodic vacuum arc deposition (PFCVAD) at room temperature. Optical parameters such as optical transmittance, reflectance, band tail, dielectric coefficient, ... -
Large zero-field spin splitting in AlGaN/AlN/GaN/AlN heterostructures
(AMER INST PHYSICS, 2009)This work describes Shubnikov-de Haas (SdH) measurements in Al0.22Ga0.78N/AlN/GaN/AlN heterostructures. Our experiments coupled with the analysis of the Hall data at various temperatures confirm the formation of a ... -
FT-Raman and FT-IR spectral and quantum chemical studies on some flavonoid derivatives: Baicalein and Naringenin
(JOHN WILEY & SONS LTD, 2009)In this study, the experimental and theoretical results on the molecular structures of some flavonoid derivatives (Baicalein and Naringenin) are presented. The FT-IR and FT-Raman spectra of the compounds have been recorded ... -
FT-IR, FT-Raman vibrational spectra and molecular structure investigation of 2-chloro-4-methylaniline: A combined experimental and theoretical study
(PERGAMON-ELSEVIER SCIENCE LTD, 2009)In this work, the experimental and theoretical vibrational spectra of 2-Chloro-4-methylaniline (2Cl4MA, C7H8NCl) were Studied. FT-IR and FT-Raman spectra of 2Cl4MA in the liquid phase have been recorded in the region ...
