Ara
Toplam kayıt 21, listelenen: 1-10
First-Principles Study on the Structural, Elastic, Electronic and Vibrational Properties of Scandium Based Intermetalic Compounds (ScX, X = Co, Rh and Ir) Under Pressure
(AMER SCIENTIFIC PUBLISHERS, 2017)
The structural, electronic, mechanic and vibrational properties of B2-type scandium intermetallic compounds, ScCo, ScRh and ScIr, are studied by performing ab-initio density functional theory using the Vienna Ab initio ...
Experimental (XRD, IR and NMR) and theoretical investigations on 1-(2-nitrobenzoyl)3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole
(ELSEVIER SCIENCE BV, 2016)
The pyrazole compound 1-(2-nitrobenzoyl)3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole (I) has been synthesized and characterized by IR, NMR and X-ray diffraction methods. The compound crystallizes in the monoclinic space ...
The structural, elastic, electronic and dynamical properties of chalcopyrite semiconductor BeGeAs2 from first-principles calculations
(SPRINGER, 2017)
First-principles calculations for the structural, elastic, electronic and vibrational properties of BeGeAs2 with chalcopyrite structure have been reported in the frame work of the density functional theory. The calculated ...
Quantum chemical studies on the molecular structure, spectroscopic and electronic properties of (6-Methoxy-2-oxo-2H-chromen-4-yl)-methyl pyrrolidine-1-carbodithioate
(DE GRUYTER OPEN LTD, 2016)
In this paper, the molecular geometry, vibrational frequencies and chemical shifts of (6-Methoxy-2-oxo-2H-chromen-4-yl) methyl pyrrolidine-1-carbodithioate in the ground state have been calculated using the Hartree-Fock ...
DFT quantum chemical studies of (E)-4-Bromo-N-(2-chlorobenzylidene)-aniline
(SPRINGER HEIDELBERG, 2017)
The molecular geometry and electronic properties of the Schiff base compound (E)-4-Bromo-N-(2-chlorobenzylidene)-aniline in the ground state have been investigated using the density functional theory method (B3LYP) with ...
Synthesis, crystal structure, spectral analysis and DFT computational studies on a novel isoindoline derivative
(ELSEVIER SCIENCE BV, 2016)
The isoindoline compound, 2-(3-chloro-4-(4-chloroPhenoxy)phenyflisoindoline-1,3-dione, has been synthesized and characterized by FT-IR, UV-Vis and X-ray single-crystal determination. The compound crystallizes in the ...
Molecular structure, spectroscopic, and density functional theory studies of o-Dianisidine
(TAYLOR & FRANCIS LTD, 2017)
o-Dianisidine has been characterized by the FT-IR, UV-Vis, and X-ray single-crystal determination. The compound crystallizes in the orthorhombic space group Pbca with a = 7.2593 (4) angstrom, b = 21.3485 (10) angstrom, c ...
Single Gaussian distribution of barrier height in Al/PS-ZnPc/p-Si type Schottky barrier diode in temperature range of 120-320 K
(SPRINGER, 2014)
Possible current-transport mechanism in aluminum/polystrene-zincphthalocyanine/ptype silicon Schotky barrier diode (Al/PS-ZnPc/p-Si; SBD), for the forward bias current-voltage (I-V) characteristics were carried out in the ...
Analysis on molecular, spectroscopic and electronic behavior of 4,4 '-(butane-1,4-diyl)bis(14(1-(4-chlorobenzyl)-1H-1,2,3-triazol-5-yl) methyl)-3-methyl-1H-1,2,4-triazol-5(4H)-one): A theoretical approach
(ELSEVIER SCIENCE BV, 2018)
In this study, 4,4'-(butane-1,4-diyl)bis(1-((1-(4-chlorobenzyl)-1H-1,2,3-triazol-5-yl)methyl)-3-methyl-1H-1,2,4-triazol-5(4H)-one) was synthesized and characterized by FT-IR, H-1 NMR and C-13 NMR. In addition, quantum ...
First principle study of structural, electronic, mechanical, dynamic and optical properties of half-Heusler compound LiScSi under pressure
(TAYLOR & FRANCIS LTD, 2018)
In this study, several physical properties of LiScSi compound with MgAgAs phase were investigated via the plane-wave pseudo-potential technique in density functional theory (DFT). The calculated total energy-atomic volume ...