Güncel Gönderiler: Yayın Koleksiyonu
Toplam kayıt 221, listelenen: 81-100
-
Formation of Anatase Phase in HfO2 in Tensile Stress: An Ab Initio Study
(WILEY-BLACKWELL, 2010)We report a direct computational evidence of a phase transformation from the baddeleyite phase to an anatase-like phase in HfO2 with the application of tensile stress. The phase transformation is first order and associated ... -
Vibrational properties of amorphous germanium under pressure and its thermal expansion and Gruneisen parameters
(ELSEVIER SCIENCE BV, 2010)We study the vibrational properties of amorphous germanium at high pressures using a constant pressure ab initio technique. With the application of pressure, the low-frequency modes gradually soften with a decrease in their ... -
Determination of the critical indium composition corresponding to the metal-insulator transition in InxGa1-xN (0.06 <= x <= 0.135) layers
(ELSEVIER SCIENCE BV, 2010)The low-temperature conductivity of InxGa1-xN alloys (0.06 <= x <= 0.135) is analyzed as a function of indium composition (x). Although our InxGa1-xN alloys were on the metallic side of the metal-insulator transition, ... -
Structural conformations and vibrational spectral study of chloroflavone with density functional theoretical simulations
(PERGAMON-ELSEVIER SCIENCE LTD, 2010)NIR-FT Raman and FT-IR spectra of 6-chloroflavone were recorded and analyzed. The vibrational wavenumber of the compound have been computed using B3LYP/6-31++G(d,p) level to derive the equilibrium geometry, conformational ... -
Ab initio molecular dynamics study of pressure-induced phase transformation in KCl
(ELSEVIER SCIENCE BV, 2010)We carry out an ab initio constant pressure molecular dynamics technique to study the pressure-induced phase transition in KCl. A phase transformation from the rocksalt structure to the CsCl type structure is successfully ... -
Molecular structure and vibrational spectra of 2-and 5-methylbenzimidazole molecules by density functional theory
(PERGAMON-ELSEVIER SCIENCE LTD, 2010)The FT-IR and FT-Raman spectra of 2-methylbenzimidazole (2-MB) and 5-methylbenzimidazole (5-MB) molecules have been recorded between 400-4000 cm(-1) and 50-3500 cm(-1) region, respectively. The molecular geometry and ... -
The substrate temperature dependent electrical properties of titanium dioxide thin films
(SPRINGER, 2010)Titanium dioxide thin films were obtained by a dc sputtering technique onto heated glass substrates. The relationship between the substrate temperature and the electrical properties of the films was investigated. Electrical ... -
FT-Raman, FT-IR spectral and DFT studies on 6, 8-dichloroflavone and 6, 8-dibromoflavone
(JOHN WILEY & SONS LTD, 2010)In this study, experimental and theoretical vibrational spectral results of the molecular structures of 6,8-dichloroflavone (6,8-dcf) and 6,8-dibromoflavone (6,8-dbf) are presented. The FT-IR and FT-Raman spectra of the ... -
FT-Raman, FT-IR spectra and DFT calculations on monomeric and dimeric structures of 5-fluoro- and 5-chloro-salicylic acid
(WILEY, 2010)The experimental and theoretical study on the structures and vibrations of 5-fluoro-salicylic acid and 5-chloro-salicylic acid (5-FSA and 5-ClSA, C7H5FO3 and C7H5ClO3) is presented. The Fourier transform infrared spectra ... -
Scattering analysis of two-dimensional electrons in AlGaN/GaN with bulk related parameters extracted by simple parallel conduction extraction method
(AMER INST PHYSICS, 2010)We carried out the temperature (22-350 K) and magnetic field (0.05 and 1.4 T) dependent Hall mobility and carrier density measurements on Al(0.22)Ga(0.78)N/GaN heterostructures with AlN interlayer grown by metal-organic ... -
Electron-Electron Interactions in Sb-Doped SnO2 Thin Films
(SPRINGER, 2010)Electrical conductivity and Hall-effect measurements on undoped and Sb-doped SnO2 thin films prepared by the sol-gel technique were carried out as a function of temperature (55 K to 300 K). Structural characterizations of ... -
FT-IR, FT-Raman, NMR spectral analysis and theoretical NBO, HOMO-LUMO analysis of bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)ethane by ab initio HF and DFT methods
(ELSEVIER, 2010)A combined experimental and theoretical studies were conducted on the molecular structure and vibrational spectra of bis(4-amino-5-mercapto-1,2,4-mazol-3-yl) ethane (BAMTE) The FT-IR and FT-Raman spectra of BAMTE were ... -
Molecular structure, vibrational spectroscopic studies and NBO analysis of the 3,5-dichlorophenylboronic acid molecule by the density functional method
(WILEY, 2010)In this study, the Fourier-transform infrared (FT-IR) and FT-Raman spectra of 3,5-dichlorophenylboronicacid (3,5-dcpba) were recorded in the solid phase. The structural and spectroscopic analysis of the 3,5-dichlorophenylboronic ... -
Infrared and Raman spectra, vibrational assignment, NBO analysis and DFT calculations of 6-aminoflavone
(ELSEVIER SCIENCE BV, 2010)In this study, the experimental and theoretical study on the FT-infrared and FT-Raman spectra of 6-aminoflavone (6AF) are presented. The FT-IR (4000-400 cm(-1)) and FT-Raman (3500-50 cm(-1)) spectral measurements of solid ... -
FT-IR, UV spectroscopic and DFT quantum chemical study on the molecular conformation, vibrational and electronic transitions of 2-aminoterephthalic acid
(ELSEVIER SCIENCE BV, 2010)In this work, the molecular conformation, vibrational and electronic analysis of 2-aminoterephthalic acid are presented for the ground state using FT-IR experimental technique and density functional theory (DFT) employing ... -
Molecular structure, spectroscopic (FTIR, FTIR gas phase, FT-Raman) first-order hyperpolarizability and HOMO-LUMO analysis of 4-methoxy-2-methyl benzoic acid
(WILEY-BLACKWELL, 2010)Vibrational spectral analysis was carried out for 4-methoxy-2-methyl benzoic acid (4M2MBA) by using Fourier transform infrared (FT-IR) (solid, gas phase) and FT-Raman spectroscopy in the range of 400-4000 and 10-3500 cm(-1) ... -
Molecular structure, anharmonic vibrational frequencies and NBO analysis of naphthalene acetic acid by density functional theory calculations
(PERGAMON-ELSEVIER SCIENCE LTD, 2010)In this work, we report anharmonic vibrational frequencies, molecular structure, NBO and HOMO, LUMO analysis of naphthalene acetic acid (NAA). The optimized geometric bond lengths and bond angles obtained by computation ... -
Molecular structure and vibrational spectra of 2,6-bis(benzylidene)cyclohexanone: A density functional theoretical study
(PERGAMON-ELSEVIER SCIENCE LTD, 2011)The near-infrared Fourier transform (NIR-FT) Raman and Fourier transform infrared (FT-IR) spectral analyses of 2,6-bis(benzylidene)cyclohexanone (BBC) molecule, a potential drugs for the treatment of P388 leukemia cells, ... -
Vibrational spectra and first-order molecular hyperpolarizabilities of p-hydroxybenzaldehyde dimer
(ELSEVIER SCIENCE BV, 2010)Single crystals of p-hydroxybenzaldehyde (PHBA) were grown by the slow evaporation technique and vibrational spectral analysis was carried out using near-IR Fourier transform Raman and Fourier transform IR spectroscopy. ... -
Polaron transport in TiO2 thin films
(AMER INST PHYSICS, 2010)Undoped and Fe-doped TiO2 thin films were obtained by rf-sputtering technique onto heated glass substrates (250 degrees C) covered with indium tin oxide. The temperature dependence of the electrical conductivity was ...
