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Search results for: KERNEL DENSITY ESTIMATOR
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Influence of initial density of cohesionless soil on evolution of passive earth pressure
PublicationArtykuł porusza problem odporu bezkohezyjnego gruntu. Obliczenia wykonano wykorzystując metodę elementów skończonych na bazie mikropolarnego prawa hipolastycznego. W obliczeniach przyjęto różne początkowe zagęszczenia oraz średnice cząstek gruntu.
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Structure and elastic properties of Mg(OH)2from density functional theory
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Collective modes of the extended Hubbard model with negativeUand arbitrary electron density
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Energetic density of states in copper phthalocyanine studied by modulated photocurrent method
PublicationPrzy pomocy metody modulowanych fotoprądów określono różniczkowy i całkowy rozkład stanów pułapkowych w naparowanej ftalocyjaninie miedzi w koplanarnej konfiguracji elektrod próbki.
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Direct estimation of functional and density operators by local operations and classical communication.
PublicationWykazano, że można dokonywać detekcji splątania w paradygmacie odległych laboratoriów. Pokazano, jak można fizycznie zaimplementować strukturalne przybliżenie fizyczne niefizycznego odwzorowania w tym paradygmacie.
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Cascading transitions toward unconventional charge density wave states in the quasi-two-dimensional monophosphate tungsten bronze P4W16O56
PublicationSingle crystals of the m = 8 member of the low-dimensional monophosphate tungsten bronzes (PO2)4(WO3)2m family were grown by chemical vapour transport technique and the high crystalline quality obtained allowed a reinvestigation of the physical and structural properties. Resistivity measurements revealed three anomalies at TC1 = 258 K, TC2 = 245 K and TC3 = 140 K, never observed until now. Parallel X-ray diffraction investigations...
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Fine-Tuning the Photocatalytic Activity of the Anatase {1 0 1} Facet through Dopant-Controlled Reduction of the Spontaneously Present Donor State Density
PublicationThe present study highlights the importance of the net density of charge carriers at the ground state on photocatalytic activity of the faceted particles, which can be seen as a highly underexplored problem. To investigate it in detail, we have systematically doped {1 0 1} enclosed anatase nanoparticles with Gd3+ ions to manipulate the charge carrier concentration. Furthermore, control experiments using an analogical Nb5+ doped...
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Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
PublicationIterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using...
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Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory
PublicationWe present a comparison of methods for treating the electrostatic interactions of finite, isolated systems within periodic boundary conditions (PBCs), within density functional theory (DFT), with particular emphasis on linear-scaling (LS) DFT. Often, PBCs are not physically realistic but are an unavoidable consequence of the choice of basis set and the efficacy of using Fourier transforms to compute the Hartree potential. In such...
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The role of Herzberg-Teller effects on the resonance Raman spectrum of trans-porphycene investigated by time dependent density functional theory.
PublicationThe S1 excited state properties as well as the associated absorption and resonance Raman (RR) spectra of trans-porphycene are investigated by means of time dependent density functional theory calculations. The relative magnitude of the Franck-Condon (FC) contribution and of the Herzberg-Teller (HT) effects is evaluated for both the absorption and RR intensities. The accuracy of the calculated spectra is assessed by employing different...
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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
PublicationIn drug optimization calculations, the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method can be used to compute free energies of binding of ligands to proteins. The method involves the evaluation of the energy of configurations in an implicit solvent model. One source of errors is the force field used, which can potentially lead to large errors due to the restrictions in accuracy imposed by its empirical nature....
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Density, sound velocity, viscosity, and refractive index of new morpholinium ionic liquids with amino acid-based anions: Effect of temperature, alkyl chain length, and anion
PublicationIn this work, room temperature synthesis of twenty new ionic liquids (ILs) based on the N-alkyl-N-methylmorpholinium ([Mor1,R], R = 2, 3, 4, 6, 8) cation and N-acetyl-L-amino acid anions (L-alaninate, L-valinate, L-leucinate, L-isoleucinate) was described. The synthesized ILs were characterized by various spectroscopic techniques and high-resolution mass spectrometry. Furthermore, density (ρ), sound velocity (v), viscosity (η)...
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Evaluation of cardiac muscle microvessel density in children diagnosed with cyanotic heart defects
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Surface area investigation of materials with transition layers of continuously changing electron density
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Isotropic s -wave superconductivity in the noncentrosymmetric charge density wave superconductor SrPt2As2
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The Effects of Cross-Link Density and Chemical Exchange on Magnetization Transfer in Polyacrylamide Gels
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Affine continuous cellular automata solving the fixed-length density classification problem
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Noise spectral density computation based on finite element model of piezoceramic sensor
PublicationThe high sensitivity with wide bandwidth is required for sensor applications in non-destructive testing (NDT). The sensitivity of piezoceramic sensors demands to minimize their noise especially thermal noise, polarisation noise and low frequency 1/f noise,which are the main sources of voltage or current fluctuation in this sort of sensors. For simplicity, only the piezoceramic part of sensor was under study. the theoretical and...
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Measurements of Dispersed Phase Velocity in Two-Phase Flows in Pipelines Using Gamma-Absorption Technique and Phase of the Cross-Spectral Density Function
PublicationThis paper concerns the application of the gamma radiation absorption method in the measurements of dispersed phase velocity in two-phase flows: liquid–gas flow in a horizontal pipe- line and liquid–solid particles in a vertical pipe. Radiometric sets containing two linear 241Am gamma radiation sources and two NaI(Tl) scintillation detectors were used in the research. Due to the stochastic nature of the signals obtained from the...
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Hydrogen Production Mechanism in Low-Temperature Methanol Decomposition Catalyzed by Ni3Sn4 Intermetallic Compound: A Combined Operando and Density Functional Theory Investigation
PublicationHydrogen production from methanol decomposition to syngas (H2 + CO) is a promising alternative route for clean energy transition. One major challenge is related to the quest for stable, cost-effective, and selective catalysts operating below 400 °C. We illustrate an investigation of the surface reactivity of a Ni3Sn4 catalyst working at 250 °C, by combining density functional theory, operando X-ray absorption spectroscopy, and high-resolution...
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Fabrication of high-density nitrogen-vacancy (NV) center-enriched diamond particles through methyl trityl amine (C20H19N) seeding
PublicationDiamond particles (DPs) show promise for advanced applications in bioimaging and quantum sensing due to the presence of defect centers. This work reports a unique growth process for diamond particles composed of nitrogen-vacancy centers (NV-DPs) using a methyl trityl amine (C20H19N) diamondoid seed, which acts as a nitrogen source for NV creation. Growth was performed via microwave plasma-assisted chemical vapor deposition in a...
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In search of molecular precursors for cadmium sulfide-new complexes with a sulfur-rich kernel: cadmium(II) tri-tert-butoxysilanethiolates with additional diethyldithiocarbamato ligand
PublicationW ramach rozprawy opracowano metodę syntezy związków koordynacyjnych kadmu zawierających mieszane ligandy S-donorowe, które stanowią reszta tri-tert-butoksysilanotiolanowa oraz ditiokarbaminianowa. Zostały one poddane badaniom za pomocą analizy składu pierwiastkowego, metod spektroskopowych (FTIR, FIR, UV-Vis, NMR, MS) oraz termicznych. W celu osadzenia cienkich warstw wybranych związków posłużono się techniką nakładania obrotowego...
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Tri-tert-butoxysilanethiolate complexes of manganese(II) with chelating heterocyclic bases - Structure of compounds with a MnN2O2S2 or MnN2OS2 kernel and MeOH within the coordination sphere
PublicationNieliczna, do tej pory, grupa tiolanowych kompleksów manganu (II) wzbogaciła się o układy wywodzące się z tri-tert-butoksysilanotiolu jako źródła liganda. Połączenia te można ustabilizować wprowadzając N-donorowe ligandy chelatujące takie jak 2,2'-bipirydyl (bipy), 1,10-fenantrolina (phen) czy też 2,9-dimetylo-1,10-fenantrolina (neo).Skład związków[(tBuO)3SiS]2Mn(bipy) (2), [(tBuO)3SiS]2Mn(phen)(MeOH)] (3), [(tBuO)3SiS]2Mn(phen)]...
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An increased skin microvessel density is associated with neurovascular complications in type 1 diabetes mellitus
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Multiaxial fatigue life assessment in notched components based on the effective strain energy density
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Mechanical response of buried High-Density Polyethylene pipelines under normal fault motions
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Blood pressure and low-density lipoprotein-cholesterol lowering for prevention of strokes and cognitive decline
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MicroscopicA75sNMR study of the effect of impurities on the first-order spin-density-wave transition inBaFe2As2
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Optimizing acoustic field intesity algorithms using the sound ray surface density method.
PublicationW artykule przedstawiono zagadnienia optymalizacji algorytmów komputerowych obliczeń rozkładów natężeń pola akustycznego w akwenie w zależności od za- mierzonych warunków hydrologicznych pod kątem skrócenia czasu obliczń.
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Adsorption of a metalorganic complex at a metal surface: A density functional theory study vs. model description
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Evaluation of time and space distribution of magnetic flux density in a steel plate magnetized by a C-core
PublicationBadano wpływ częstości magnesowania płyty stalowej na rozkład przestrzenny indukcji magnetycznej wewnątrz tej płyty. Rozkład ten oceniano na podstawie pomiaru natężenia emisji magnetoakustycznej a także rozkładu na powierzchni płyty natężenia efektu Barkhausena. Wyniki dyskutowane są ilościowo i porównane z wynikami modelowania metodą elementów skończonych, w której uwzględniono efekt powstawania prądów wirowych.
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High-density polyethylene/EPDM rubber blend composites of boron compounds for neutron shielding application
PublicationNovel materials with neutron shielding property were fabricated by incorporating boron compounds into highdensity polyethylene (HDPE)/Ethylene propylene diene monomer rubber (EPDM) blends. A detailed investigation on the morphological, thermal, mechanical, and neutron attenuation properties of suitable proportion of HDPE/EPDM blend with boric acid (BA), boron carbide (BC), and nano boron carbide (NBC) were performed. Morphology...
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Multiresolution analysis and adaptive estimation on a sphere using stereographic wavelets
PublicationWe construct an adaptive estimator of a density function on d dimensional unit sphere Sd (d ≥ 2), using a new type of spherical frames. The frames, or as we call them, stereografic wavelets are obtained by transforming a wavelet system, namely Daubechies, using some stereographic operators. We prove that our estimator achieves an optimal rate of convergence on some Besov type class of functions by adapting to unknown smoothness....
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Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
PublicationWe present the implementation of a hybrid continuum-atomistic model for including the effects of a surrounding electrolyte in large-scale density functional theory (DFT) calculations within the Order-N Electronic Total Energy Package (ONETEP) linear-scaling DFT code, which allows the simulation of large complex systems such as electrochemical interfaces. The model represents the electrolyte ions as a scalar field and the solvent...
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Novel complexes possessing Hg–(Cl, Br, I)⋯O=C halogen bonding and unusual Hg₂S₂(Br/I)₄ kernel. The usefulness of τ₄′ structural parameter
PublicationOne mononuclear and two binuclear Hg(II) complexes have been synthesized and characterized by X-ray diffraction, ATR IR and Hirshfeld surface analysis. Single-crystal X-ray diffraction showed that binuclear compounds are centrosymmetric and isostructural. All complexes form bifurcated intermolecular N–H···O hydrogen bonds that contribute to a formation of the centrosymmetric dimers. In binuclear complexes, sulfur atoms of thiourea...
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Effect of Electron Beam Power Density on the Structure of Titanium Under Non-Vacuum Electron-Beam Treatment
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Microscopic 75^As NMR study of the effect of impurities on the first-order spin-density-wave transition in BaFe2As2
PublicationOpisane są wyniki badań NMR na 75^As w monokryształach i próbkach polikrystalicznych BaFe2As2. Zanieczyszczenia cyną wpływają na niskoenergetyczne fluktuacje spinowe i obniżają temperaturę krytyczną ze 138K do 85K.
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Two-electron entanglement in a two-dimensional isotropic harmonic trap: Radial correlation effects in the low density limit
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The effect of the annual growth and the late wood share upon density of the Polish pine wood as a function of its origin
PublicationW artykule przedstawiono zróżnicowanie gęstości polskiego drewna sosnowego (Pinus sylvestris L.) w zależności od udziału drewna późnego w przyroście rocznym z uwzględnieniem krainy pochodzenia drewna. Wspomniane zróżnicowanie jest w istotne statystycznie w skali globalnej oraz dla większości miejsc pochodzenia. Pomiar gęstości wykonano przy użyciu metody stereometrycznej. Metoda ta polegała na określeniu objętości pryzmy poprzez...
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Density Functional Theory Studies on Ir Spectra of the Triphenylene Derivatives. A Scaled Quantum Mechanical Force Field Approach
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Large-Scale and Low-Cost Motivation of Nitrogen-Doped Commercial Activated Carbon for High-Energy-Density Supercapacitor
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Thermal performance of building envelopes with structural layers of the same density: Lightweight aggregate concrete versus foamed concrete
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Effect of Compounding Conditions on Static and Dynamic Mechanical Properties of High Density Polyethylene/Ground Tire Rubber Blends
PublicationSearching for new and cost-effective methods of waste rubber recycling is a subject of research in many scientific centers in the world. In this paper there are presented results of the research of the extrusion process of cheap and environmentally friendly thermoplastic compositions containing 50 % wt. of masses of ground tire rubber (GTR). The aim of this study was to determine the relationship between the mixing conditions and...
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Single-dopant organic white electrophosphorescent diodes with very high efficiency and its reduced current density roll-off
PublicationW pracy opisano konstrukcję wysokowydajnej diody elektrofosforescencyjnej zawierającej domieszkę organicznego kompleksu platyny PtL2Cl (L oznacza organiczny ligand). Dioda emituje światło białe które pochodzi od ekscymerów świecących w czerwieni i wzbudzonych monomerów świecących w części niebieskiej widma. Kwantowa wydajność świecenia diody wynosi ok. 15% i słabo maleje ze wzrostem gęstości płynącego prądu elektrycznego.
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IR–Raman, NMR and density functional methods in the examination of tautomerism and features of N-methyl substituted 9-acridinamine derivatives
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Catalytic conversion of linear low density polyethylene into carbon nanomaterials under the combined catalysis of Ni2O3 and poly(vinyl chloride)
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The Effect of Surface Topography Feature Size Density and Distribution on the Results of a Data Processing and Parameters Calculation with a Comparison of Regular Methods
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High-resolution synthesis of high-density breast mammograms: Application to improved fairness in deep learning based mass detection
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Density functional theory-based simulations of sum frequency generation spectra involving methyl stretching vibrations: effect of the molecular model on the deduced molecular orientation and comparison with an analytical approach
PublicationThe knowledge of the first hyperpolarizability tensor elements of molecular groups is crucial for a quantitative interpretation of the sum frequency generation (SFG) activity of thin organic films at interfaces. Here, the SFG response of the terminal methyl group of a dodecanethiol (DDT) monolayer has been interpreted on the basis of calculations performed at the density functional theory (DFT) level of approximation. In particular,...
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European Multicenter Evaluation of High-Density DNA Probe Arrays for Detection of Hepatitis B Virus Resistance Mutations and Identification of Genotypes
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