Keywords: عملکرد توزیع دوگانه; amorphous; solid dispersion; QSPR; structure property relationship; in silico modeling; calorimetry (DSC); microscopy; X-ray powder diffractometry; preformulation; API; active pharmaceutical ingredient; ASD; amorphous solid dispersion; DSC; differential s
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Keywords: عملکرد توزیع دوگانه; mesoporous; solid dosage forms; pair distribution function; drug delivery; solubility;
Keywords: عملکرد توزیع دوگانه; Energy storage; Carbide-derived carbon; Ionic liquid; Neutron scattering; Self-diffusion; Supercapacitor; Pair distribution function; Surface chemistry; Molecular dynamics; Interface;
Keywords: عملکرد توزیع دوگانه; Manganese oxide; Vernadite; Birnessite; Pair distribution function; Nickel; Transmission electron microscopy;
Keywords: عملکرد توزیع دوگانه; Water; X-ray diffraction; Pair distribution function; Truncation effects;
When defects turn into virtues: The curious case of zirconium-based metal-organic frameworks
Keywords: عملکرد توزیع دوگانه; MOF; metal-organic framework; Zr-MOF; zirconium-based metal-organic framework; H2bdc; terephthalic acid; H2bpdc; 4,4â²-biphenyldicarboxylic acid; H2tpdc; 4,4â²-terphenyldicarboxylic acid; SBU; secondary building unit; H3btc; 1,3,5-benzenetricarboxylic a
Keywords: عملکرد توزیع دوگانه; Bulk metallic glass; X-ray diffraction; Shear band; Atomic structure; Pair distribution function;
Keywords: عملکرد توزیع دوگانه; Random close packing; Packing fraction; Hard sphere; Fluctuations; Structure factor; Pair distribution function; Voronoi tessellation; Contact coordination number;
Keywords: عملکرد توزیع دوگانه; Average atom; Pair distribution function; Warm dense matter; Dense plasmas
Keywords: عملکرد توزیع دوگانه; total scattering; pair distribution function; principal component analysis; compaction; milling; crystal disorder; crystal structure; mechanical properties; nanoindentation;
Keywords: عملکرد توزیع دوگانه; polyethylene glycol (PEG); solid dispersions; physical characterization; solubility; miscibility; crystallinity; thermal analysis; powder X‐ray diffraction; pair distribution function
Average and local structure analysis of metastable LixMn0.9Ti0.1O2 by synchrotron X-ray and neutron sources
Keywords: عملکرد توزیع دوگانه; Li-ion battery; Cathode material; Average structure; Local structure; Total scattering; Pair distribution function;
Decomposition of CoF3 during battery electrode processing
Keywords: عملکرد توزیع دوگانه; Corundum; Rutile; ReO3; Pair distribution function; Li-ion batteries;
Effect of operating temperature on local structure during first discharge of 0.4Li2MnO3-0.6LiMn1/3Ni1/3Co1/3O2 electrodes
Keywords: عملکرد توزیع دوگانه; 0.4Li2MnO3-0.6LiMn1/3Ni1/3Co1/3O2; Local structure analysis; Temperature dependence; Pair distribution function; X-ray absorption near edge structure;
The application of synchrotron X-ray techniques to the study of rechargeable batteries
Keywords: عملکرد توزیع دوگانه; Rechargeable battery; Synchrotron X-ray techniques; X-ray diffraction; X-ray absorption spectroscopy; Pair Distribution Function; X-ray photoelectron spectroscopy;
Local lattice distortion in NiCoCr, FeCoNiCr and FeCoNiCrMn concentrated alloys investigated by synchrotron X-ray diffraction
Keywords: عملکرد توزیع دوگانه; High-entropy alloys; Lattice distortion; Synchrotron X-ray diffraction; Pair distribution function;
Comparative study of aluminosilicate glass and zeolite precursors in terms of Na environment and network structure
Keywords: عملکرد توزیع دوگانه; FAU-type zeolite; Crystallization mechanism; NMR; Pair distribution function;
Local structures of perovskite dielectrics and ferroelectrics via pair distribution function analyses
Keywords: عملکرد توزیع دوگانه; Perovskite; Ferroelectric ceramic; Local structure; Pair distribution function; Total scattering measurement;
Structural and spectroscopic comparison between polycrystalline, nanocrystalline and quantum dot visible light photo-catalyst Bi2WO6
Keywords: عملکرد توزیع دوگانه; Bismuth tungstate; X-ray diffraction; Pair distribution function; Raman; UV-VIS; HRTEM; DFT;
Effect of low-temperature annealing on the structure and mechanical properties of Zr-Cu metallic glasses
Keywords: عملکرد توزیع دوگانه; Metallic glasses; Pair distribution function; Nanoindentation; Synchrotron radiation;
Structural analysis of a-C:H and a-C:H:Si films under high-pressure and high-temperature by synchrotron X-ray diffraction
Keywords: عملکرد توزیع دوگانه; a-C:H; a-C:H:Si; Structural analysis; Synchrotron X-ray diffraction; High temperature; High pressure; Pair distribution function; sp2/sp3 ratio;
Elucidating the atomic structures of different sources of fly ash using X-ray and neutron PDF analysis
Keywords: عملکرد توزیع دوگانه; Fly ash; Amorphous materials; X-ray diffraction; Neutron diffraction; Pair distribution function; Atomic structure
Fractionation of Fe isotopes during Fe(II) oxidation by a marine photoferrotroph is controlled by the formation of organic Fe-complexes and colloidal Fe fractions
Keywords: عملکرد توزیع دوگانه; FeOB; Fe(II)-oxidizing bacteria; EXAFS spectroscopy; extended X-ray absorption fine structure spectroscopy; EPS; exopolysaccharides; SSB; standard-sample bracketing; DS; double spike; PDF; pair distribution function;
Investigations on average and local structures of Li(Li1/6Mn1/2Ni1/6Co1/6)O2 by the pair distribution function and the density functional theory
Keywords: عملکرد توزیع دوگانه; Li-ion battery; Average structure; Local structure; Density functional theory; Pair distribution function;
Short-range order in ab initio computer generated amorphous and liquid Cu-Zr alloys: A new approach
Keywords: عملکرد توزیع دوگانه; Ab initio molecular dynamics; Amorphous alloys; Bulk metallic glass; Pair distribution function;
Study of the reaction products of SF6 and C in the laser heated diamond anvil cell by pair distribution function analysis and micro-Raman spectroscopy
Keywords: عملکرد توزیع دوگانه; Sulfur hexafluoride; Pair distribution function; Diamond anvil cell; High pressure
Local atomic structural investigations of precursory phenomenon of the hydrogen release from LiAlD4
Keywords: عملکرد توزیع دوگانه; Hydrogen storage; Complex hydride; Local atomic structure; Total neutron scattering; Pair distribution function
Effect of trivalent dopants on local coordination and electronic structure in crystalline and amorphous ZnO
Keywords: عملکرد توزیع دوگانه; ZnO; In:ZnO; Amorphous ZnO; DFT; Molecular dynamics; Reverse Monte Carlo; Defect states; Pair distribution function
Structural characterization of Tb- and Pr-doped ceria
Keywords: عملکرد توزیع دوگانه; Doped ceria; Synchrotron radiation; Neutron powder diffraction; Solid oxide fuel cells; Pair Distribution Function;
Influence of icosahedral order on the second peak splitting of pair distribution function for Mg70Zn30 metallic glass
Keywords: عملکرد توزیع دوگانه; Second peak splitting; Pair distribution function; Mg-Zn metallic glass; Molecular dynamics simulation;
Molecular simulation of the thermodynamics, structural and transport properties of the liquid binary mixture methane + nitrogen
Keywords: عملکرد توزیع دوگانه; Molecular dynamics simulation; Pair distribution function; Shear viscosity; Self-diffusion coefficient; Binary mixture; Methane-nitrogen;
Pr1.33Pt4Ga10: Superstructure and magnetism
Keywords: عملکرد توزیع دوگانه; Pr1.33Pt4Ga10; Superstructure; Intermetallic; Pair distribution function; Transmission electron microscopy; Magnetism;
In situ study of the evolution of atomic strain of bulk metallic glass and its effects on shear band formation
Keywords: عملکرد توزیع دوگانه; Metallic glasses; Synchrotron X-ray diffraction; Pair distribution function; Strain; Shear bands
Large enhancements of magnetic anisotropy in oxide-free iron nanoparticles
Keywords: عملکرد توزیع دوگانه; Iron; Nanoparticle; Superparamagnetism; Anisotropy; Pair distribution function
In situ synchrotron X-ray pair distribution function analysis of the early stages of gel formation in metakaolin-based geopolymers
Keywords: عملکرد توزیع دوگانه; Geopolymer; Total scattering; Pair distribution function; Metakaolin; Aluminosilicate; Slag
Local structures of Sr2FeMnO5+y (y=0, 0.5) and Sr2Fe1.5Cr0.5O5 from reverse Monte Carlo modeling of pair distribution function data and implications for magnetic order
Keywords: عملکرد توزیع دوگانه; Perovskite; Brownmillerite; Oxygen deficient; Pair distribution function; Local structure; Reverse Monte Carlo;
The nature of x-ray scattering from geo-nanoparticles: Practical considerations of the use of the Debye equation and the pair distribution function for structure analysis
Keywords: عملکرد توزیع دوگانه; X-ray diffraction; Debye equation; Nanoparticles; Pair distribution function; PDF; Ferrihydrite
Magnetism in melt grown dilute magnetic semiconductor Ge1−xMnx from electron density
Keywords: عملکرد توزیع دوگانه; Dilute magnetic semiconductor; Antiferromagnetism; Ferromagnetism; Charge density; Maximum entropy method; Pair distribution function
Local deuterium order in apparently disordered Laves phase deuteride YFe2D4.2
Keywords: عملکرد توزیع دوگانه; Metal hydride; Local order; Pair Distribution Function; Neutron powder diffraction
Informatics calibration of a molecular descriptors database to predict solid dispersion potential of small molecule organic solids
Keywords: عملکرد توزیع دوگانه; Amorphous dispersion; In silico prediction; DSC; PXRD; Pair distribution function; Physical stability
Effect of strontium on liquid structure of Al–Si hypoeutectic alloys using high-energy X-ray diffraction
Keywords: عملکرد توزیع دوگانه; Liquid structure; Al–Si; Structure factor; Pair distribution function; Coordination number
A plastic Zr–Cu–Ag–Al bulk metallic glass
Keywords: عملکرد توزیع دوگانه; Metallic glasses; Mechanical property; Free volume; Pair distribution function; Shear band
Fast analysis of molecular dynamics trajectories with graphics processing units—Radial distribution function histogramming
Keywords: عملکرد توزیع دوگانه; Pair distribution function; Two-point correlation function; GPGPU
The structure of alkali silicate gel by total scattering methods
Keywords: عملکرد توزیع دوگانه; Alkali–aggregate reaction (C); Amorphous material (B); Deterioration (C); Pair distribution function; Total scattering; X-ray (B)
Molecular dynamics of liquid alkali metals near melting temperature
Keywords: عملکرد توزیع دوگانه; Molecular dynamics; Pair distribution function; Structure factor; Binding energy; Velocity autocorrelation function;
Structural rejuvenation in a bulk metallic glass induced by severe plastic deformation
Keywords: عملکرد توزیع دوگانه; X-ray diffraction; Bulk amorphous materials; Plastic deformation; Pair distribution function
Neutron powder diffraction and first-principles computational studies of CuLixMg2âx (xâ
0.08), CuMg2, and Cu2Mg
Keywords: عملکرد توزیع دوگانه; Cu-Li-Mg; Neutron diffraction; First-principles calculations; X-ray diffraction; Rietveld refinement; Pair distribution function;
Solid-State Characterization of Amorphous and Mesomorphous Calcium Ketoprofen
Keywords: عملکرد توزیع دوگانه; pair distribution function; calcium; mesomorphous; amorphous
Structure-property relationships of fast copper ion conductor cubic CuI
Keywords: عملکرد توزیع دوگانه; Time-of-flight neutron powder diffraction; Splitting Cu site model; Maximum-entropy-method; Pair distribution function; Reverse Monte Carlo
Self-assembly of Ge quantum dots on Silicon: An example of controlled nanomanufacturing
Keywords: عملکرد توزیع دوگانه; Quantum dots; Self-assembly; Nanopatterning; SiGe epitaxy; Vicinal surfaces; Focused ion beam; Pair distribution function;