Browsing Makale Koleksiyonu by Title
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1(4klorofenil)3metil5{4[(2metilfenil)metoksi]fenil}1H pirazol’ün kristal yapısı ve hirshfeld yüzey analizi
(Düzce Üniversitesi Fen Bilimleri Enstitüsü, 2022)Bu çalışmanın amacı, 1(4klorofenil)3metil5{4[(2metilfenil)metoksi]fenil}1Hpirazol bileşiğinin X ışınları tek kristal kırınım yöntemi ile kristal yapısının ve Hirshfeld yüzey analizinin araştırılmasıdır. Kapalı ... 
2[(2E)2(3chloro2fluorobenzylidene)hydrazinyl]pyridine: Synthesis, spectroscopic, structural properties, biological activity and theoretical analysis
(Elsevier, 2021)The newly synthesized hydrazone derivative: 2 [(2E)2(3chloro2fluorobenzylidene)hydrazinyl] pyridine was synthesized. The characterization of the title compound was carried out by elemental analysis, FTIR, H1 NMR, ... 
(4,9Dimethyl9Hcarbazol3yl)methanol
(2014)In the title compound, C15H15NO, the carbazole skeleton includes a methanol group at the 3position. The indole ring system is almost planar [maximum deviation = 0.045 (2) Å]. In the crystal, O  H?O hydrogen bonds link ... 
4ButoxyN'[1(4methylphenyl)ethylidene]benzohydrazide
(2012)The molecule of the title compound, C20H24N 2O2, exists in a trans conformation with respect to the C=N bond. The dihedral angle between the benzene rings is 79.0 (1)°. In the crystal, N  H?O hydrogen bonds link the ... 
4HydroxyN'[(1E)1(4methylphenyl)ethylidene]benzohydrazide: Synthesis, crystal structure, and spectroscopic studies
(MAIK NAUKA/INTERPERIODICA/SPRINGER, 2013)The titled compound has been synthesized by reaction of 4'methylacetophenon with 4hydroxybenzohydrazide in presence of catalytic amount of glacial acetic acid. The compound is characterized by elemental analysis, IR, ... 
Ab initio calculation of the structural, elastic, electronic, and linear optical properties of ZrPtSi and TiPtSi ternary compounds
(Elsevier, 2012)The structural, elastic, electronic, and optical properties of orthorhombic ZrPtSi and TiPtSi ternary compounds are investigated using the normconserving pseudopotentials within the generalized gradient approximation (GGA) ... 
Ab initio calculations of the elastic, electronic, optical, and vibrational properties of PdGa compound under pressure
(IOP PUBLISHING LTD, 2012)The structural, elastic, electronic, optical, and vibrational properties of cubic PdGa compound are investigated using the normconserving pseudopotentials within the local density approximation (LDA) in the framework of ... 
Ab initio investigations of the strontium gallium nitride ternaries Sr3GaN3 and Sr6GaN5: promising materials for optoelectronic
(IOP PUBLISHING LTD, 2013)Sr3GaN3 and Sr6GaN5 could be promising potential materials for applications in the microelectronics, optoelectronics and coating materials areas of research. We studied in detail their structural, elastic, electronic, ... 
Ab initio study of PrAg intermetallic compound
(Elsevier, 2011)In this work, a firstprinciples study on PrAg compound using the density functional theory implemented in the projectoraugmented wave (PAW) method in the CsCl (B2) crystal structure has been performed. Based on the ... 
Ab Initio Study of ReB
(Gazi University, 2010)In this work, we have performed a firstprinciples study on ReB compound by using the density functional theory implemented in the projectoraugmented wave (PAW) method in NaCl(B1), CsCl (B2) and ZB(B3) crystal structures. ... 
Ab initio study of structural, elastic and vibrational properties of praseodymium chalcogenides
(Elsevier Science Bv, 2011)The planewave pseudopotential approach to the densityfunctional theory within the GGA approximation implemented in Vienna Abinitio Simulation Package (VASP) code have been used to calculate structural, elastic and lattice ... 
Ab initio study of Tl on Si(111)(3x1) surface
(WileyVCH Verlag GMBH, 2014)The surface reconstruction, (3x1), induced by Tl adsorption on a Si(111) surface has been studied using firstprinciples densityfunctional calculations within the generalized gradient approximation. Three different possible ... 
Ab initio Study of TlBr intermetallic compound
(Gazi Universty, 2010)In this work, we have performed a firstprinciples study on TlBr compound by using the density functional theory implemented in GGA approximations in cubic crystal structure. Based on the optimized structural parameter, ... 
Ab initio study of Yb on the Ge(111)(3 x 2) and Si(111)(3 x 2) surfaces
(Elsevier, 2010)The surface reconstruction, 3 × 2, induced by Yb adsorption on a Ge (Si)(111) surface has been studied using first principles densityfunctional calculation within the generalized gradient approximation. The two different ... 
Ab initio study on hypothetical silver nitride
(2008)We perform the ab initio calculations based on normconserving pseudopotentials and density functional theory to investigate the structural, elastic, and thermodynamical properties for silver nitride (AgN) compound that ... 
Abinitio calculations on halfHeusler NiXSn (X = Zr, Hf) compounds: electronic and optical properties under pressure
(Indian Assoc Cultivation Science, 2017)In this study, we have investigated the electronic and optical properties of halfHeusler NiXSn (X = Zr, Hf) compounds under pressure by means of first principles calculations. The generalized gradient approximation is ... 
Abinitio first principles calculations on halfheusler NiYSn (Y=Zr, Hf) compounds. Part 1: Structural, lattice dynamical, and thermo dynamical properties
(Gazi Universty, 2010)The structural and lattice dynamical properties of the halfHeusler NiYSn (Y=Zr, Hf) compounds, we have been investigated using the abinitio densityfunctional theory within the generalized gradient approximations. In ... 
Abinitio studies of some rareearth borides: CeB2, PrB2, NdB2, and PmB2
(Carl Hanser Verlag, 2013)The structural, mechanical and thermal properties of CeB2, PrB2, NdB2, and PmB2 compounds in hexagonal AlB2type (P6/mmm) and ReB2type structures (P6(3)/mmc) are investigated using density functional theory. The results ... 
Abinitio study of La3Tl Compound
(Gazi University, 2010)We present a study of the structural, elastic, and thermodynamical properties of the superconductor La3Tl compound, using densityfunctional theory within the generalized gradient approximation of the exchangecorrelation ... 
AbInitio Study on the Structural and Elastic Properties of Cubic Structures Of NdTe
(Gazi Universty, 2010)In this study, the structural, elastic and some thermodynamical properties of NdTe are investigated within the projectoraugmented wave (PAW) method in cubic crystal structures of NdTe. Basic physical properties, such as ...