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Substituent effects on ^15N NMR chemical shifts in selected N-alkylthiohydroxamic acids. A comparative study
PublicationNa podstawie widm 15N NMR przeanalizowano wpływy podstawników wybranych kwasów tiohydroksamowych na przesunięcia chemiczne N-15. Analiza porównawcza z przesunięciami chemicznymi strukturalnie podobnych amidów, tioamidów i kwasów hydroksamowych pozwoliła na stwierdzenie, że nie zatłoczenie steryczne a grupa N-OH jest odpowiedzialna za osłabienie efektów odsłaniających zarówno podstawników bezpośrednio związanych z atomem azotu jak...
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Studies on 16-membered azothia-and azoxythiacrown ethers as ion carriers in ion selective membranes.
Publication16-członowe azo iazoksy korony zawierające w makropierścieniu atomy siarki były badane jako nośniki jonów w jonoselektywnych elektrodach membranowych. Związki te badane były pod kątem kompleksowania metali I i II grupy układu okresowego oraz metali ciężkich i przejściowych. Wyznaczone zostały stałe trwałości kompleksów azokoron z wybranymi kationami za pomocą metody sandwiczowej. W wyniku badań potwierdzono tworzenie się silnych...
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Calculation of adiabatic potentials of Li2
PublicationInformujemy o adiabatycznych krzywych energii potencjalnej cząsteczki litu. Nasze krzywe są stabelowane według odległości międzyatomowej od 3,2 a0 do 88a0. Porównujemy nasze wyniki teoretyczne z wynikami obliczonymi przez innych autorów oraz krzywymi energii potencjalnej wyprowadzonymi z eksperymentów. W naszym podejściu używamy metody konfiguracji wzajemnego oddziaływania, gdzie tylko elektrony walencyjne atomu Li są traktowane...
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Magnetism from fundamentals to spintronics 22/23
e-Learning Courses1. Basic magnetic quantities2. Magnetism of atoms and molecules, atoms in external magnetic fields3. Solid state magnetism, types of magnetic materials (dia-, para-, and ferromagnetism)4. Ferromagnetism and domain structures5. Magnetism of small particles, single domain particles (StonerWohlfarth model), thin films6. Experimental techniques of magnetic properties and magnetisation state determination. Domain structurevisualisation...
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Anna Górka dr hab. inż. arch.
PeopleAnna Górka jest adiunktem na Wydziale Architektury Politechniki Gdańskiej od 2007 roku. W 2017 roku uzyskała stopień doktora habilitowanego w dyscyplinie architektura i urbanistyka. Prowadzi badania dotyczące uwarunkowań i czynników kształtowania krajobrazów wiejskich. Opisuje zagadnienia współczesnej transformacji obszarów wiejskich i związane z nią problemy planowania przestrzennego. Bada skutecznośćnarzędzi krajobrazowych w...
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The accretion of the new ice layer on the surface of hexagonal ice crystal and the influence of the local electric field on this process
PublicationThe process of creation of a new layer of ice on the basal plane and on the prism plane of a hexagonal ice crystal is analyzed. It is demonstrated that the ordering of water molecules in the already existing crystal affects the freezing. On the basal plane, when the orientations of water molecules in the ice block are random, the arrangement of the new layer in a cubic manner is observed more frequently — approximately 1.7 times...
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Properties of Oxygen Vacancy and Hydrogen Interstitial Defects in Strontium Titanate: DFT + Ud,p Calculations
PublicationThis work presents extensive theoretical studies focused on the mixed ion-electron transport in cubic strontium titanate (STO). A new approach to the description of this difficult system was developed within the framework of linear-scaling Kohn–Sham density functional theory, as realized in the ONETEP program. The description we present is free of any empirical parameters and relies on the Hubbard U and Hund’s J corrections applied...
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Eigenchannel method in quantum potential scattering.
PublicationUogólniono metodę fal cząstkowych na przypadek kwantowego rozpraszania na dowolnym potencjale krótkozasięgowym. Zaprezentowano formalizm ogólny oraz jego zastosowania do cząstek Schrodingera i Duraca.
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Modyfikowane materiały węglowe do efektywnego usuwania jonów metali ciężkich z wody.
PublicationSpośród wielu zanieczyszczeń przedostających się do wód szczególnie niebezpieczną grupę stanowią metale ciężkie, takie jak: rtęć, ołów i inne. Problemem jest nie tylko ich toksyczność, ale także trwały charakter zanieczyszczeń oraz zdolność do akumulowania się w organizmach. Już niewielkie stężenia metali ciężkich mogą powodować nieodwracalne uszkodzenia organizmu, dlatego konieczne jest poszukiwanie skutecznych metod ich usuwania. Jednym...
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The impact of declining oxygen conditions on pyrite accumulation in shelf sediments (Baltic Sea)
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The Impact of Dredging Deep Pits on Organic Matter Decomposition in Sediments
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TOTAL DOMINATION MULTISUBDIVISION NUMBER OF A GRAPH
PublicationThe domination multisubdivision number of a nonempty graph G was defined in [3] as the minimum positive integer k such that there exists an edge which must be subdivided k times to increase the domination number of G. Similarly we define the total domination multisubdivision number msd_t (G) of a graph G and we show that for any connected graph G of order at least two, msd_t (G) ≤ 3. We show that for trees the total domination...
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In vivo study on borophene nanoflakes interaction with Tenebrio molitor beetle: viability of hemocytes and short-term immunity effect
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Distinguishing of cocrystals from simple eutectic mixtures: phenolic acids as potential pharmaceutical coformers
PublicationThe multiparameter model comprising 1D and 2D QSPR/QSAR descriptors was proposed and validated for phenolic acid binary systems. This approach is based on the optimization of regression coefficients for maximization of the percentage of true positives in the pool of systems comprising either simple binary eutectics or cocrystals. The training set consisted of 58 eutectics and 168 cocrystals. The solid dispersions collection used...
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Structure and properties of the exopolysaccharides produced by Pseudomonas mutabilis T6 and P. mutabilis ATCC 31014
PublicationThis paper presents a study on the purification, primary structure, and rheological properties of exopolysaccharides isolated from cultures of Pseudomonas mutabilis T6 and P. mutabilis ATCC 31014. Both polymers are exopolysaccharides of D-mannose. The mannan isolated from P. mutabilis T6 contains on average about 5% of residual b-D-glucose, in contrast to the mannan from P. mutabilis ATCC 31014, which contained only trace amounts...
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Hyaluronan-Chondroitin Sulfate Anomalous Crosslinking Due to Temperature Changes
PublicationGlycosaminoglycans are a wide class of biopolymers showing great lubricating properties due to their structure and high affinity to water. Two of them, hyaluronic acid and chondroitin sulfate, play an important role in articular cartilage lubrication. In this work, we present results of the all-atom molecular dynamics simulations of both molecules placed in water-based solution. To mimic changes of the physiological conditions,...
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Cross sections for electron collision with pyridine [C5H5N] molecule
PublicationThe absolute grand -total cross section (TCS) for electron scattering from pyridine, C5H5N, molecules has been measured at impact energies from 0.6 to 300 eV in the linear electron-transmission experiment. The obtained TCS energy dependence appears to be typical for targets of high electric-dipole moment; the cross section generally decreases with rising energy, except for the 3–20 eV range, where a broad enhancement peaked near...
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Cooperativity of Halogen- and Chalcogen-Bonding Interactions in the Self-Assembly of 4‑Iodoethynyl- and 4,7-Bis(iodoethynyl)benzo-2,1,3-chalcogenadiazoles: Crystal Structures, Hirshfeld Surface Analyses, and Crystal Lattice Energy Calculations
PublicationSeveral new 4-iodoethynyl- and 4,7-bis- (iodoethynyl)benzo-2,1,3-chalcogenadiazoles were prepared, and a comprehensive analysis of the most prominent secondary bonding interactions responsible for the crystal self-assembly was performed using X-ray diffraction. The presence of both the iodoethynyl and chalcogenadiazole moieties allows an evaluation of the preference of these molecules to aggregate through either chalcogen- or halogen-bonding...
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Synthesis, Molecular Structure, Metabolic Stability and QSAR Studies of a Novel Series of Anticancer N-Acylbenzenesulfonamides
PublicationA series of novel N-acyl-4-chloro-5-methyl-2-(R1-methylthio)benzenesulfonamides 18–47 have been synthesized by the reaction of N-[4-chloro-5-methyl-2-(R1-methylthio) benzenesulfonyl]cyanamide potassium salts with appropriate carboxylic acids. Some of them showed anticancer activity toward the human cancer cell lines MCF-7, HCT-116 and HeLa, with the growth percentages (GPs) in the range from 7% to 46%. Quantitative structure-activity relationship...
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Karolina Sobieraj mgr inż.
PeopleMSc. Karolina Sobieraj graduated in 2018 in the field of Renewable Energy Sources and Waste Management in the specialization of Waste Management, with a scholarship from the Minister of Science and Higher Education for students for outstanding scientific achievements in the 2017/2018 academic year. From October 2019, she started studies at the UPWr Doctoral School in the discipline of environmental engineering, mining and energy....
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Synthesis and Spectroscopic Properties of New Bis-tetrazoles
PublicationSyntheses of N,N'-phenyltetrazole podands link with aliphatic chains containing oxygen, nitrogen and sulphur atoms, are described. The complexing properties of these compounds towards metal cations (Fe2+, Cu2+, Zn2+, Co2+, Ni2+) were investigated by absorption and infrared spectroscopy. The UV-Vis titrations were performed to estimate the stability constant values of the respective complexes with Cu2+ ion. Changes in UV-Vis absorption...
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Configurational and Conformational Preferences in Stereoselective Acylations of N-Methyl-1,3-diaminopropane with Acyl Chlorides
PublicationEvidence for a stereoinduction profile of the reaction of N-methyl-1,3-diaminopropane with acyl chlorides was provided. A possibility to engage in intramol. CH2···HN and Cl···H-N interactions and the proton migration process to the methylamino group leads to the E secondary amides carrying the N···H+···N or N-H···N bridges, that show unusual spectroscopic images. Empirical relations between the ΔδC chem. shift differences,...
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Charge transfer and formation of complexes in the He+ collisions with the furan molecules
PublicationCharge transfer and formation of the collision complexes have been studied experimentally in fragmentation of the furan molecules in collisions with He+ cations. The excited atomic and diatomic fragments of furan have been identified using collision-induced luminescence spectroscopy. Charge transfer ionization of the furan molecules has been observed in production of helium atoms in the excited 1s4d 1D2, 3D1,2,3 states. The fragmentation...
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Low-energy interactions related to atmospheric and extreme conditions
PublicationThis Topical Issue, entitled “Low-Energy Interactions Related to Atmospheric and Extreme Conditions”, showcases a collection of eighteen articles that reported recent theoretical and experimental findings pertaining to the following topics: – low-energy interactions of charged particles (electrons [1–7], protons [8], positrons [9]), and photons [10] with atoms and molecules of biological [1–4,7,8], astrochemical [10], industrial,...
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Optoelectronic system for investigation of cvd diamond/DLC layers growth
PublicationDevelopment of the optoelectronic system for non-invasive monitoring of diamond/DLC (Diamond-Like-Carbon) thin films growth during μPA ECR CVD (Microwave Plasma Assisted Electron Cyclotron Resonance Chemical Vapour Deposition) process is described. The system uses multi-point Optical Emission Spectroscopy (OES) and long-working-distance Raman spectroscopy. Dissociation of H2 molecules, excitation and ionization of hydrogen atoms...
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Helena Janik prof. dr hab. inż.
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Supervisory Control System for Adaptive Phase and Work Cycle Management of Sequencing Wastewater Treatment Plant
PublicationThe paper presents the design of the integrated control system applied to Sequencing Batch Reactor (SBR) in a biological Wastewater Treatment Plant (WWTP) in Swarzewo, which operates under activated sludge technology. Based on the real data records, ASM2d biological processes model and aeration system model, hierarchical control system for dissolved oxygen tracking and cycle management is designed. Internal Model Controller (IMC)...
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Modelowanie Materiałów Metodami Kwantowymi. 2024.
e-Learning CoursesNauczenie: idei metod kwantowych opartych o funkcje falowe dla układów od atomu wodoru (rozwiązania dokładne) do układów wieloatomowych, stosowania metod kwantowych dla molekuł w dowolnych stanach elektronowych, przewidywania i badania mechanizmów reakcji chemicznych, praktycznego zastosowania metod kwantowych do problemów z zakresu inżynierii materiałowej w konkretnych przykładach realizowanych w grupach ćwiczeniowych indywidualnie...
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Electronic structure of intertwined kagome, honeycomb, and triangular sublattices of the intermetallics MCo2Al9 ( M = Sr, Ba)
PublicationIntermetallics are an important playground to stabilize a large variety of physical phenomena, arising from their complex crystal structure. The ease of their chemical tunabilty makes them suitable platforms to realize targeted electronic properties starting from the symmetries hidden in their unit cell. Here, we investigate the family of the recently discovered intermetallics MCo2Al9 (M=Sr, Ba) and we unveil their electronic structure....
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Study of the process of biofilm formation by UPEC IH11128 in the LB medium
Open Research DataBiofilm formation is a direct reaction of bacteria to environmental factors. In order to determine the influence of the medium composition on the ability of IH11128 on biofilm production, we cultured bacteria under the following conditions: LB medium, M9 medium + 0,2% glucose, M9 + 0,5% casamino acids, M9 + 0,5% casamino acids + 0,2% glycerol, M9 +...
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Study of the process of biofilm formation by UPEC DR14 in the LB medium
Open Research DataBiofilm formation is a direct reaction of bacteria to environmental factors. In order to determine the influence of the medium composition on the ability of DR14 on biofilm production, we cultured bacteria under the following conditions: LB medium, M9 medium + 0,2% glucose, M9 + 0,5% casamino acids, M9 + 0,5% casamino acids + 0,2% glycerol, M9 + 0,5%...
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Homemade Preparations of Natural Biopesticides and Applications
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Fast, solvent-free synthesis of ferrocene-containing organic cages via dynamic covalent chemistry in the solid state
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Grinding of cemented carbides with planetary kinematics
PublicationW pracy przeprowadzono wyniki badań szlifowania z wykorzystaniem nowoczesnej szlifierki planetarnej DLM 505 HS. Zastosowano jednolite narzędzie wykonane z ziarna diamentowego D107. W artykule wyprowadzono podstawowe równania ruchu w układzie planetarnym. Przedstawiono również wartości parametrów chropowatości, ubytku materiałowego i płasko-równoległości po szlifowaniu przedmiotów wykonanych z węglików spiekanych - HF10, D10x8 mm.
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Inner-shell fragmentation of molecules into neutral fragments in high-Rydberg states induced by soft X-ray excitation with pulsed-field ionization
PublicationIn the present communication, we will show the results of measurements probing the production of neutral high-Rydberg fragments at the K edges of the molecules containing oxygen and nitrogen atoms. The experiments were performed at the Gas Phase beamline of the Elettra synchrotron radiation laboratory (Trieste, Italy), exploiting a combined soft X-ray excitation with pulsed-field ionization and ion time-of-flight (TOF) spectrometry...
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Dual-wavelength polarimeter application in investigations of the optical activity of a langasite crystal
PublicationA method of high accuracy polarimetry, which includes optical activity measurements systematic errors, was realized with dual-wavelength polarimeter for two wavelengths of 635 and 650 nm. Simultaneous measurements with neighboring wavelengths significantly improved the data processing, by increasing the amount of data to eliminate the systematic errors. For langasite crystal La3Ga5SiO14 we measured temperature dependence of the...
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Novel 1,2,3-Triazole Derivatives as Mimics of Steroidal System—Synthesis, Crystal Structures Determination, Hirshfeld Surfaces Analysis and Molecular Docking
PublicationHerein, we present the synthesis and crystal structures determination of five 4-(1-phenyl-1H-1,2,3-triazol-4-yl)phenol derivatives containing halogen atoms, 6a–e, which may be used as an excellent mimic of steroids in the drug development process. Good quality crystals obtained for all of the synthesized compounds allowed the analysis of their molecular structures. Subsequently, the determined crystal structures were used to calculate...
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Saccharides
PublicationSaccharides are widely distributed in nature as the major component of fruits and vegetables (primarily monosaccharides), milk and malt (mainly disaccharides), and grains (mostly polysaccharides). They are an important source of energy, structural material, as well as flavor and taste factors. Molecules of this class of compounds contain mainly carbon, hydrogen, and oxygen atoms; however, most natural saccha- rides do not have...
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Chemiluminogenic acridinium salts: A comparison study. Detection of intermediate entities appearing upon light generation
PublicationThe nine derivatives of acridine-9-carboxylic acid (CMADs) capable for chemiluminescence (CL), representing various classes of compounds were isolated in a chemically pure state (assessed by RP-HPLC) and identified using high resolution mass spectrometry (ESI-QTOF) and magnetic resonance (1H NMR) techniques. Among them are aryl acridinium esters, containing certainly selected and located substituents in both aromatic systems, an...
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Diaryl Sulfide Derivatives as Potential Iron Corrosion Inhibitors: A Computational Study
PublicationThe present work aimed to assess six diaryl sulfide derivatives as potential corrosion inhibitors. These derivatives were compared with dapsone (4,4′-diaminodiphenyl sulfone), a common leprosy antibiotic that has been shown to resist the corrosion of mild steel in acidic media with a corrosion efficiency exceeding 90%. Since all the studied compounds possess a common molecular backbone (diphenyl sulfide), dapsone was taken as the...
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Superconductivity in the Nb-Ru-Ge σ phase
PublicationWe show that the previously unreported ternary σ-phase material Nb20.4Ru5.7Ge3.9 (Nb0.68Ru0.19Ge0.13) is a superconductor with a critical temperature of 2.2 K. Temperature-dependent magnetic susceptibility, resistance, and specific-heat measurements were used to characterize the superconducting transition. The Sommerfeld constant γ for Nb20.4Ru5.7Ge3.9 is 91 mJ mol f.u. −1K−2 (∼3 mJ mol atom−1 K−2) and the specific-heat anomaly at...
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Molecular geometry and optical activity of N-nitroso-2,2,6,6-tetramethylpiperidines generated by spontaneous crystallization and inclusion complexation with optically active diols
PublicationTrzy N-nitrozo-2,2,6,6-tetrametylopiperydyny, których chiralność wynika z utrudnionej rotacji wokół wiązania N-N posiadającego częściowy charakter wiązania podwójnego poddano badaniom stereochemicznym i spektroskopowym. Badane związki tworzą kompleksy inkluzyjne z optycznie czynnymi gospodarzami - Taddolami, w których N-nitrozo-2,2,6,6-tetrametylopiperydyny przyjmują chiralną konformację co dowodzą ich widma CD wykonane w ciele...
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Elastic scattering of electrons from chloroform
PublicationWe present experimental and theoretical cross sections for elastic electron scattering from CHCl3. This is an important target because of its relevance to environmental chemistry and the plasma etching industry as a source of chlorine radicals. The experimental results were obtained at incident electron energies ranging from 0.5 to 800 eV in the 10deg-130deg scattering angle range. Theoretically, the scattering cross sections in...
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The First Dinuclear Nickel(II) Thiosulfate Obtained From Oxidation of Tri-tert-butoxysilanethiol. Contributions to the Chemistry of Silicon-Sulfur Compounds No. 78[1]
PublicationPrezentowany związek {[Ni2(μ-S2O3)2(C7H9N)4-H2O]C7H8} (1) jest pierwszym tiosiarczanem metalu otrzymanym w wyniku utlenienia silanotiolu. Mechanizm tej reakcji zakłada powstawanie (RO)3SiSSSi(OR)3 jako jako produktu pośredniego. Bimetaliczny związek niklu(II) posiada dwie reszty tiosiarczanowe pełniące rolę liganda zarówno -S,O chelatującego jak i S-mostkującego łączącego oba centra metaliczne. Związek krystalizuje jako dimer z...
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Przetwarzanie strumieni multimedialnych na klastrze komputerowym Galera
PublicationSformułowano problemy przetwarzania strumieni multimedialnych w czasie rzeczywistym. Rozpatrzono różne możliwości realizacji tego typu przetwarzania i na tej podstawie opracowano wymagania na platformę KASKADA ułatwiające wykonanie tego typu zadań na klastrze komputerowym o wysokiej wydajności przetwarzania. Podano architekturę takiej platformy oraz sposób jej implementacji. Dokonano oceny przydatności tej platformy przetwarzania...
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KASKADA Platform in Cloud Environment
PublicationKASKADA is a computing platform for developing and running services and applications oriented to multimedia processing and data streaming. A solution for serving the platform in the PaaS model is presented. The paper briefly describes the software for creating the private cloud environment based on the OpenStack software. The coud has been deployed to a supercomputer working in C2 NIWA at the Gdansk University of technology. This...
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Metody testowania platformy KASKADA
PublicationW rozdziale przedstawiono wykorzystywany iteracyjny i inkrementalny proces wytwarzania oprogramowania, ze szczególnym uwzględnieniem planowania, wykonywania i śledzenia testów oprogramowania platformy KASKADA. Zaprezentowano model V i przykłady testów jednostkowych, systemowych, wydajnościowych i wiarygodnościowych. Przedstawiono wybrane wyniki testów oraz ich wpływ na konstrukcję platformy.
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Prediction of Processor Utilization for Real-Time Multimedia Stream Processing Tasks
PublicationUtilization of MPUs in a computing cluster node for multimedia stream processing is considered. Non-linear increase of processor utilization is described and a related class of algorithms for multimedia real-time processing tasks is defined. For such conditions, experiments measuring the processor utilization and output data loss were proposed and their results presented. A new formula for prediction of utilization was proposed...
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The ONETEP linear-scaling density functional theory program
PublicationWe present an overview of the ONETEP program for linear-scaling density functional theory (DFT) calculations with large basis set (planewave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the...
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Dorota Garwolińska dr inż.
People