Crystal structure
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This study revealed that the major contributing descriptors of 2D QSAR studies are DeltaEpsilonB and DeltaPsiA and 3D QSAR model proves the steric as well as electrostatic effects determine the binding affinity for the drug development. The results of the current computational studies are useful for further designing novel chemical entities of anti-microbial agent.
19p dianmotminh02 03-05-2024 5 2 Download
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TiO2 nanoparticles with crystallite size less than 15 nm were prepared from TiCl4 precursor by a modified sol-gel route. As-prepared TiO2 nanoparticles were extensively characterized using X-ray diffractometry, and their crystallite size was calculated using Debye-Scherrer formula.
11p viohoyo 25-04-2024 4 2 Download
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Amorphous alloy ribbons of (Fe50Ni50)73.5Si13.5B9Nb3Cu1 were fabricated by rapid cooling technique on single copper wheel. After fabrication, the crystalline structure of the ribbons were examined by X-ray diffraction method. The results show that the samples possess a complete amorphous state.
6p viberkshire 09-08-2023 12 5 Download
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The recent advances in the study of the unique capabilities of monolayer crystals had predicted piezoelectricity in two-dimensional (2D) group IV chalcogenides which are not present in their bulk forms. In this study, the predicted piezoelectric properties of was experimentally explored through Piezoelectric Force Microscopy (PFM). Tin Sulfide (SnS), Tin Selenide (SnSe), Germanium Sulfide (GeS), were exfoliated from their bulk forms by the top down methods of liquid sonication, while and Tin Disulfide (SnS2) mechanically exfoliated by tape.
82p runthenight04 02-02-2023 6 2 Download
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In particular, the system undergoes three stages. At first stage the relaxation proceeds slowly so that the energy of system slightly decreases and the samples structure remains amorphous. Within second stage a structural transformation occurs which significantly changes PRDF and DCN for the relatively short time. The energy of the system is dropped considerably and the amorphous structure transforms into the crystalline. Finally, the crystalline sample undergoes the slow relaxation which reduces the energy of system and eliminates structural defects in crystal lattices.
17p runordie3 27-06-2022 18 3 Download
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Acta Crystallographica Section C: Structural Chemistry specializes in the rapid dissemination of high-quality detailed studies of novel and challenging crystal and molecular structures of interest in the fields of chemistry, biochemistry, mineralogy, pharmacology, physics and materials science. The unique checking, editing and publishing facilities of the journal ensure the highest standards of structural reliability and presentation, while providing for reports on studies involving special techniques or difficult crystalline materials.
22p runordie3 27-06-2022 11 2 Download
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The objectives of the thesis: Research, fabricate Er3+-doped silica glass microspheres with different sizes by arc discharge method; building an experimental system to investigate WGM mode laser emission spectrum in the optical communication wavelength region ~ 1550 nm of some fabricated microspheres.
28p extraenglish 24-05-2021 13 3 Download
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The main theme of the dissertation: The dissertation targets the basic research on the physical models and new structures; calculating and simulating the bistable devices using 1D, 2D PhC structures. The effects of the PhC configuration and structural parameters on the optical characteristics and working performance of bistable devices will be investigated.
28p extraenglish 24-05-2021 19 3 Download
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The objectives of the thesis: Research, fabricate Er3+-doped silica glass microspheres with different sizes by arc discharge method; building an experimental system to investigate WGM mode laser emission spectrum in the optical communication wavelength region ~ 1550 nm of some fabricated microspheres.
28p capheviahe27 23-02-2021 16 3 Download
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The dissertation targets the basic research on the physical models and new structures; calculating and simulating the bistable devices using 1D, 2D PhC structures. The effects of the PhC configuration and structural parameters on the optical characteristics and working performance of bistable devices will be investigated.
28p capheviahe27 23-02-2021 13 3 Download
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At a temperature of 300 K, both Ni and Cu atoms are crystallized into the face-centered cubic (FCC) and the hexagonal close-packed (HCP) phases, respectively. The mechanical characteristics of the sample at 300 K were also analyzed in detail through the determination of elastic modulus, number of atoms, and void distribution during the tensile process.
8p tamynhan5 10-12-2020 13 3 Download
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In the present work, we use various routes, such as sol-gel, hydrothermal and solid state reaction methods, to synthesize zirconium titanate (ZrTiO4) and investigate the crystal structure, particle size distribution, morphology and optical properties of the calcined powders.
9p tamynhan8 04-11-2020 13 1 Download
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The synthesis and structures of yttrium(III) complexes containing 2- naphthoyltrifluoroacetone (HTFNB); benzoyltrifluoroacetone (HTFPB) and N,N-dimethylN’-(9-methylanthracenyl)ethylenediamine (AnMe2) ligand are reported. The complexes have been characterized by IR, 1H NMR and single-crystal X-ray diffraction studies. The crystal structure of Y(TFNB)3AnMe2 (C3) and Y(TFPB)3AnMe2 (C4) were determined. X-ray crystallographic analysis demonstrates that in the mononuclear complex C3, C4, the Y3+ ion was coordinated by three TFNB/TFPB ligands and one ancillary ligand AnMe2.
8p koxih_kothogmih5 04-09-2020 25 1 Download
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In this work, we use molecular dynamic (MD) simulation to study the structure transition and crystallization of amorphous silica (SiO2) under compression. The structural evolution of amorphous SiO2 is explained through radial distribution function, coordination number distribution, bond angle distribution and visualization.
10p tamynhan6 14-09-2020 12 2 Download
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In this paper, we present the results of the study of the effect of residual La on crystal structure, magnetic properties of La1+ơFe11.05Si1.95 (ơ= 0.00; 0.03; 0.06 and 0.09) compounds. The analysis of X-ray diffractions showed that when the La content increases to 9, the structure still remains cubic in a typical NaZn13 arrangement with unchanged lattice constant (about 0.5).
6p tamynhan6 14-09-2020 26 3 Download
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In this paper, we report a numerical calculation of the influence of structural parameters on the supercontinuum generation of photonic crystal fibers. A photonic crystal fiber based on the fused silica glass, eight rings of air holes ordered in a hexagonal lattice, is proposed. Guiding properties in terms of dispersion and confinement loss of the fundamental mode are also studied numerically. As a result, the broadband width of the supercontinuum spectrum will increase when the lattice pitch decreases or the diameter of air hole in the cladding increases.
8p kethamoi6 01-07-2020 28 3 Download
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Anharmonic effective potential, local force constant and correlation effects in XAFS of BCC crystals
Analytical expressions for the anharmonic effective potential, local force constant, Displacement-displacement Correlation Function (DCF) CR and Debye-Waller factor described by the Mean Square Relative Displacement (MSRD) σ2 and by the Mean Square Displacement (MSD) u2of bcc crystals in the X-ray Absorption Fine Structure (XAFS) have been derived. The effective interatomic potential of the system has been considered by taking into account the influences of nearest atomic neighbors, and it contains the Morse potential characterizing the interaction of each pair of atoms.
8p 12120609 01-06-2020 12 1 Download
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Influence of substitution of 3d metals for Mn on properties of La0.67Ca0.33Mn0.9 TM0.1O3 (TM = Fe, Co, Ni) compounds was studied. Ferromagnetic – paramagnetic and metals – insulator transitions were significantly affected by Mn-site substitution. However, no observable difference was found in their crystal structure from X-ray diffraction analysis. At room temperature the structure characterization of these compounds gave the single phase and structure is the distortion orthorhombic cell with space group symmetry Pnma.
12p 12120609 01-06-2020 13 2 Download
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A new series of transition metal complexes of Co(III), Ni(II) and VO(IV) was synthesized with the bidentate Schiff base ligand (HL) derived from the condensation of 2-amino-3-benzyloxypyridine and 5-bromo salicylaldehyde.
14p tocectocec 25-05-2020 22 1 Download
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Pentyl 2-(1H-indole-2-carboxamido)benzoate (5) is obtained in good yield as stable crystals by reaction of pentyl 2-amino benzoate (6) with indole-2-carbonyl chloride acid (7) in the presence of pyridine. The crystal structure of 5 confirms the presence of intramolecular hydrogen bonding (N-H…O) which produces a six-membered ring, and the molecules are linked together by intermolecular hydrogen forces (N-H…O).
6p tocectocec 25-05-2020 8 0 Download