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Search results for: dft%20calculations
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Cross sections calculations for electron scattering from dimethylamine, NH(CH3)2, molecule
PublicationThe total cross section for single electron-impact ionization and the integral elastic cross section for electron scattering from dimethylamine have been calculated using the binary-encounter-Bethe model and the independent atom method, respectively.
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Electron-impact ionization cross section calculations for 5-chloropyridine and 5-bromopyridine molecules
PublicationThe total cross sections for the single electron-impact ionization of 5-chloropyridine (5-C5H4ClN) and 5-bromopyridine (5-C5H4BrN) molecules have been calculated using binary-encounter-Bethe method for electron energies ranging from the ionization threshold up to 5 keV.
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Isostructural zinc and cadmium silanethiolates with bridging biimidazole co-ligands – Enhanced luminescence of zinc complex
PublicationTwo dinuclear complexes of zinc and cadmium with silanethiolate and bridging biimidazole ligands are characterized by X-ray diffraction, FT-IR, UV–Vis and emission spectroscopies. The complexes 1 (Zn) and 2 (Cd) are isostructural but exhibit different electronic structures and different character of frontier HOMO orbitals as indicated by DFT calculations. Lluminescence studies prove strong emission properties of zinc complex.
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A DFT computational study on the molecular mechanism of the nitro group migration in the product derived from 3-nitro-2-(trifluoromethyl)-2 H -chromene and 2-(1-phenylpropylidene)malononitrile
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Correlated electrons and transport in a quantum point contact and in a double-quantum-dot system
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Numerical Simulations of DDT Limits in Hydrogen-Air Mixtures in Obstacle Laden Channel
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DST-Based Detection of Non-cooperative Forwarding Behavior of MANET and WSN Nodes
Publication. Selfish node behavior can diminish the reliability of a mobile ad hoc network (MANET) or a wireless sensor network (WSN). Efficient detection of such behavior is therefore essential. One approach is to construct a reputation scheme, which has network nodes determine and share reputation values associated with each node; these values can next be used as input to a routing algorithm to avoid end-to-end routes containing ill-reputed...
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On simplification of residue scaling process in pipelined Radix-4 MQRNS FFT processor
PublicationResidue scaling is needed in pipelined FFT radix-4 processors based on the Modified Quadratic Residue Number System (MQRNS) at the output of each butterfly. Such processor uses serial connection of radix-4 butterflies. Each butterfly comprises n subunits, one for each modulus of the RNS base and generates four complex residue numbers. In order to prevent arithmetic overflow intermediate results after each butterfly have to be...
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On configuration of residue scaling process in pipelined radix-4 MQRNS FFT processor
PublicationResidue scaling is needed in pipelined FFT radix-4 processors based on the Modified Quadratic Residue Number System (MQRNS) at the output of each butterfly. Such processor uses serial connection of radix-4 butterflies. Each butterfly comprises n subunits, one for each modulus of the RNS base and outputs four complex residue numbers. In order to prevent the arithmetic overflow in the succesive stage, every number has to be scaled,...
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Badania i analiza właściwości szerokopasmowej sieci dostępowej SDA firmy DGT
PublicationPrzedstawiono przeprowadzone badania i analizę właściwości szerokopasmowej sieci dostępowej SDA - DGT. Zaprezentowano: architekturę systemu, możliwe topologie, oferowane usługi oraz system zarządzania DGT-SDA.Omówiono opracowaną metodologię badań i uzyskane wyniki. Przedstawiono opracowane wnioski szczegółowe i wnioski ogólne.
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Analysis of magnetic signals of vehicles aided by matched filtering with FPGA FFT processor
PublicationW artykule przedstawiono system analizy i identyfikacji pojazdów oparty na pomiarze indukcji magnetycznej. Do tego celu jest stosowany zestaw czujników magnatycznych pracujących bezprzewodowo, który pozwala na monitorowanie ruchu pojazdów na lotniskach, w potrach i punktach kontroli granicznej. System taki może być zastosowany do wykrywania i identyfikacji pojadów zawierających elementy ferromagnetyczne, które zaburzają pole magnetyczne...
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Measurement of magnetic signals of vehicles with denoising by matched filtering with FPGA FFT processor
PublicationW artykule przedstawiono realizację systemu do analizy i identyfikacji pojazdów oparty na pomiarze indukcji magnetycznej. Proponowany system może być zastosowany do wykrywania i identyfikacji pojadów zawierających elementy ferromagnetyczne, które zaburzają pole magnetyczne ziemi. Zaburzenie to można zmierzyć przy zastosowaniu trójosiowych magnetometrów transduktorowych, pracującyh w układzie różnicowycm. Zastosowano w systemie...
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Sensitivity of entanglement decay of quantum-dot spin qubits to the external magnetic field
PublicationWe study the decay of entanglement of quantum-dot electron-spin qubits under hyperfine-interaction-mediated decoherence.We show that two-qubit entanglement of a single entangled initial state may exhibit decay characteristic of two disentanglement regimes in a single sample, when the externalmagnetic field is changed. The transition is manifested by the suppression of time-dependent entanglement oscillations which are superimposed...
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Opracowanie ekspertyzy technicznej dot. nośności kompozytowego przęsła mostu dla pieszych
PublicationW opracowaniu przedstawiono charakterystyki materiałów oraz wyniki badań i obliczeń statyczno – wytrzymałościowych przekazanego Gminie Miasta Pruszcz Gdański kompozytowego przęsła mostu dla pieszych wykonanego jako obiekt badawczy w ramach projektu FOBRIDGE pt. ,,Opracowanie kompozytowych przęseł mostów dla pieszych do zastosowania nad drogami GP” współfinansowanego przez Narodowe Centrum Badań i Rozwoju w ramach umowy nr PBS1/B2/6/2013,...
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Analizy numeryczne i badania in situ innowacyjnego wiaduktu zespolonego VFT-WIB
PublicationDziedzina konstrukcji zespolonych w mostownictwie jest jedną z ciągle rozwijających się. Uwarunkowania wynikające z ciągle udoskonalanych i automatyzowanych procesów produkcji, technologii spawania oraz optymalizacji kosztów wymagają od projektantów nieustannych poszukiwań nowych rozwiązań konstrukcyjnych. Jednym z innowacyjnych obiektów wybudowanych w ostatnim czasie w Polsce jest wiadukt zespolony w ciągu drogi krajowej nr 22,...
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Novel ABTS-dot-blot method for the assessment of antioxidant properties of food packaging
PublicationThe new ABTS-dot-blot method for the direct determination of antioxidant activity of active packaging that is in contact with foodstuffs has been developed. The usefulness of the new method was verified with the use of agarose, pork gelatin, bacterial cellulose and cellulose-chitosan films with incorporated standard antioxidant – Trolox or plant phytochemicals derived from three types of berry juices (chokeberry, blue-berried honeysuckle,...
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JMATRIX - a package for relativistic J-matrix calculations in elastic scattering of electrons from model potentials
PublicationWe present a software package JMATRIX, consisting of two computer codes written in FORTRAN 95 and parallelized with OpenMP, implementing the so-called J-matrix method, applied to elastic scattering of electrons on the radial potential, vanishing faster than Coulomb one. In the J-matrix method, physical scattering problem is replaced by using well-defined model, which is solved analytically. Presented software implements both non-relativistic...
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Multi-state multi-reference Møller-Plesset second-order perturbation theory for molecular calculations
PublicationThis work presents multi‐state multi‐reference Møller–Plesset second‐order perturbation theory as a variant of multi‐reference perturbation theory to treat electron correlation in molecules. An effective Hamiltonian is constructed from the first‐order wave operator to treat several strongly interacting electronic states simultaneously. The wave operator is obtained by solving the generalized Bloch equation within the first‐order...
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DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution
PublicationThe solution of the Poisson equation is a crucial step in electronic structure calculations, yielding the electrostatic potential -- a key component of the quantum mechanical Hamiltonian. In recent decades, theoretical advances and increases in computer performance have made it possible to simulate the electronic structure of extended systems in complex environments. This requires the solution of more complicated variants of the...
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Comparing N3-60 cascade exit angles obtained from tunnel measurements and numerical calculations
PublicationThe article compares the results of measurements performed in the aerodynamic tunnel at CUT and numerical simulation carried out for a plane cascade of N3-60 profiles. Comparing the measured and calculated results provides opportunities for assessing the range of systematic differences between simulation predictions and actual experimental results.
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Band structure, Born effective charges, and lattice dynamics of CuInS2 from ab initio calculations
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Moisture Influence on Compressive Strength of Calcium Silicate Masonry Units–Experimental Assessment and Normative Calculations
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Evaluation of water turbine hydrodynamic thrust bearing performance on the basis of thermoelastohydrodynamic calculations and operational data
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Evaluation of water turbine hydrodynamic thrust bearing performance on the basis of thermoelastohydrodynamic calculations and operational data.
PublicationW pracy przedstawiono analizę konstrukcji łożyska wzdłużnego turbiny wodnej. Łożysko zostało skonstruowane około 50 lat temu, a jego konstrukcja przewiduje kompensację termicznych odkształceń klocków. W analizie uwzględniono odkształcenia łożyska i wymianę ciepła w filmie smarowym i klockach łożyskowych. Poza obecną konstrukcją łożyska przeprowadzono również studium wpływu podstawowych parametrów konstrukcyjnych: grubości klocka...
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A Novel Ru(II) Polypyridine Black Dye Investigated by Resonance Raman Spectroscopy and TDDFT Calculations
PublicationThe optical properties of a new(bipyridine)2Ru(4H-imidazole) complex presenting a remarkablebroad absorption in the visible range are investigated. Thestrong overlap of the absorption with the solar radiationspectrum renders the studied complex promising as a blackabsorber and hence as a starting structure for applications inthe field of dye-sensitized solar cells. The correlations betweenstructural and electronic features for...
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Characterization of Bioactivity of Selective Molecules in Fruit Wines by FTIR and NMR Spectroscopies, Fluorescence and Docking Calculations
PublicationFourier transform infrared (FTIR) and proton nuclear magnetic resonance (1H NMR) spectroscopies were applied to characterize and compare the chemical shifts in the polyphenols’ regions of some fruit wines. The obtained results showed that FTIR spectra (1800–900 cm−1) and 1H NMR (δ 6.5–9.3 ppm) of different fruit wines can be used as main indices of the year of vintage and quality of fruit wines. In addition to the classical determination...
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Buckling resistance of a metal column in a corrugated sheet silo - experiments and non-linear stability calculations
PublicationThe results of experimental and numerical tests of a single corrugated sheet silo column’s buckling resistance are presented in this study. The experiments were performed in a real silo with and without bulk solid (wheat). A very positive impact of the bulk solid on the column buckling resistance occurred. The experimental results were first compared to the buckling resistance calculated by Eurocode 3 formulae. The comparison revealed that...
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Comparative DEM calculations of fracture process in concrete considering real angular and artificial spherical aggregates
PublicationArtykuł omawia wyniki obliczeń numerycznych pękania dla betonu stosując metodę elementów dyskretnych (DEM). Beton był opisany jako materiał 4-fazowy i był poddany zginaniu. Zbadano wpływ kształtu kruszywa na proces pekania i na zalezność obciązenia od ugięcia. Wyniki dwuwymiarowe i trzywymiarowe porównano bezpośrednio z doświadczeniami. Wyniki pokazały duzy wpływ kształtu kruszywa na wyniki numeryczne.
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Imidazolium silanethiolates relevant to the active site of cysteineproteases. A cooperative effect in a chain of NH(+)...S(-) hydrogenbonds
PublicationThree imidazolium silanethiolates relevant to the active site of cysteine proteases have been synthesized and investigated by X-ray diffraction, IR spectroscopy and computational methods. As indicated by crystallographic and FT-IR data in the solid state, the transfer of proton from thiol to imidazole takes place and a thiolato-imidazolium ion pair is formed. The FT-IR spectra of crystalline imidazolium silanethiolates exhibit...
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Monitoring of DDT in Agricultural Soils under Organic Farming in Poland and the Risk of Crop Contamination
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System translacji danych taryfikacyjnych z systemów VoIP do systemu taryfikacyjnego DGT
PublicationCoraz większy udział w rynku usług telekomunikacyjnych technologii VoIP wymusza rozwiązywanie nowych problemów. Jednym z nich jest proces taryfikacji, a następnie przetwarzanie danych z tym związanych. W niniejszej pracy przedstawiono rozwiązanie, w którym dane taryfikacyjne wygenerowane w systemie VoIP można przenieś do profesjonalnego systemu, który jest wykorzystywany w klasycznej telefonii. Następnie wykorzystując ten system...
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Influence of nonlinearities on the efficiency and accuracy of FEM calculations on the example of a steel build-up thin-walled column
PublicationDue to the increase of computing capabilities of standard processing units, it is possible to perform complex analyses, considering a number of nonlinearities, such as geometric, material and boundary (contact) even on personal computers. In the paper, the authors have analysed the efficiency and accuracy of standard PC’s FEM calculations performed in Abaqus CAE 2017 software on the example of a critical load assessment of a thin-walled...
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A Comparison of Model Calculations of Ice Thickness with the Observations on Small Water Bodies in Katowice Upland (Southern Poland)
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Conformational studies of [Nphe5]SFTI-1 by means of 2D NMR spectroscopy in conjunction with molecular dynamics calculations
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Rotationally inelastic collisions of electrons with H2 and N2 molecules: converged space-frame calculations at low energies.
PublicationW pracy zostały obliczone przekroje czynne na rotacyjne wzbudzenia cząsteczek H2 i N2 w wyniku zderzeń z niskoenergetycznymi elektronami. Układ silnie sprzężonych równań został rozwiązany w laboratoryjnym układzie odniesienia przy pomocy algorytmu MVPA.
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Investigations of size effect in concrete at aggregate level - experiments and calculations results using discrete element method
PublicationSize effect is a fundamental phenomenon in concrete. It is characterised by decreasing strength and increasing brittleness of concrete with increasing size. The thesis includes experimental and theoretical elements. The main goal of the thesis were investigations of a size effect at the aggregate level by taking fracture into account with the discrete element method (DEM) for various failure modes. Comprehensive experiments on...
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Non-Destructive Testing of the Longest Span Soil-Steel Bridge in Europe—Field Measurements and FEM Calculations
PublicationThe article describes interdisciplinary and comprehensive non-destructive diagnostic tests of final bridge inspection and acceptance proposed for a soil-steel bridge made of corrugated sheets, being the European span length record holder (25.74 m). As an effect of an original concept a detailed and precise information about the structure short-term response was collected. Periodic diagnostics of bridge deformations was done one...
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Density functional LCAO calculations of vibrational modes and phonon density of states in the strained single-layer phosphorene
PublicationThe paper presents an investigation of phosphorene under axial strain on the phonon density of states and vibrational modes. The studies were performed by means of density functional theory (DFT) within the linear combination of atomic orbitals (LCAO). The strained models were constructed using optimised supercell techniques. The vibrational mode spectra were estimated for strains applied for both the zigzag and armchair directions...
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Calculations of fracture process zones on meso-scale in notched concrete beams subjected to three-point bending.
PublicationW artykule przedstawiono wyniki numeryczne MES modelowanie belek betonowych z nacięciem na poziomie skali mezo. Beton został opisany na poziomie skali mezo jako stochastyczny materiał 3-składnikowy złożony z kruszywa, zaczynu cementowego oraz stref kontaktu. Obliczenia wykonano przy wykorzystaniu modelu degradacji sztywności z nielokalnym osłabieniem. Zbadano wpływ stochastycznego rozkładu kruszywa, średnicy, kształtu oraz zagęszczenia...
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Electronic structure and magnetism of samarium and neodymium adatoms on free-standing graphene
PublicationThe electronic structure of selected rare-earth atoms adsorbed on a free-standing graphene was investigated using methods beyond the conventional density functional theory (DFT+U, DFT +HIA, and DFT+ED). The influence of the electron correlations and the spin-orbit coupling on the magnetic properties has been examined. The DFT+U method predicts both atoms to carry local magnetic moments (spin and orbital) contrary to a nonmagnetic...
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Ab Initio Analysis of a Quantum Dot Induced by a Local External Potential in a Semiconducting Carbon Nanotube
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Wykorzystanie metod symulacyjnych w modelowaniu morsko – lądowych łańcuchów dostaw na przykładzie DCT
PublicationArtykuł jest kolejnym etapem badań w zakresie modelowania lądowo – morskich łańcuchów dostaw. Badania miały na celu sprawdzenie płynności operacyjnej w terminalu kontenerowym na podstawie symulacji ruchu jednostek w założonym czasie z wykorzystaniem metody Monte Carlo. Płynność operacyjna terminalu była badana w oparciu o wskaźnik zajętości placu składowego przy założonych początkowych poziomach wypełnienia placu oraz zapotrzebowanie...
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Automation of the Road Gate Operations Process at the Container Terminal—A Case Study of DCT Gdańsk SA
PublicationThe future increased terminal capacity will result in more container movement through the road complex and rail siding, which are one of the most critical areas (potential bottlenecks) in the container terminal. Truck turnaround time is one of the major factors that customers take into account while deciding how many container volumes they will handle through the container terminal. To enable to optimize increased traffic with...
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Matrix effects and recovery calculations in analyses of pharmaceuticals based on the determination of β-blockers and β-agonists in environmental samples
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Aluminate Red Phosphor in Light-Emitting Diodes: Theoretical Calculations, Charge Varieties, and High-Pressure Luminescence Analysis
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ENERGY EFFICIENT SMALL INLAND PASSENGER SHUTTLE FERRY WITH HYBRID PROPULSION - CONCEPT DESIGN, CALCULATIONS AND MODEL TESTS
PublicationIn recent years, there has been a significant development in “green” and energy efficient propulsion systems, which fits into the general trend of environmentally friendly “green shipping”. The pursued goal is to construct a safe passenger ship that is low in energy demand and equipped with a highly energy efficient, emission-free propulsion system. The paper presents main problems encountered by designers of a small, hybrid-powered...
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Effect of the Catalytic Center on the Electron Transfer Dynamics in Hydrogen-Evolving Ruthenium-Based Photocatalysts Investigated by Theoretical Calculations
PublicationThe light-induced relaxation pathways in the molecular photocatalyst [(tbbpy)2Ru(tpphz)PtCl2]2+ are investigated with time-dependent density functional theory calculations together with the Marcus theory of electron transfer (ET). The calculations show that metal (Ru) to ligand (tpphz) charge transfer (MLCT) triplet states are populated following an excitation in the longer wavelength range of the absorption spectrum, but that an...
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Calculations of notch stress factor of a thin-walled spreader bracket fillet weld with the use of a local stress approach
PublicationPresence of geometric notches in welded joints causes concentration of strains and stresses, therefore reducing fatigue strength of such joints. This article presents an analysis of stress concentrations in a fillet weld of a spreader mounting bracket on a small sailing yacht. The aim of this article is to direct the attention of designers, manufacturers and regulatory bodies to issues of fatigue cracks that form in brackets fastening...
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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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APPLICATION OF BINARY-ENCOUNTER-BETHE METHOD TO ELECTRON-IMPACT IONIZATION CROSS SECTION CALCULATIONS FOR BIOLOGICALLY RELEVANT MOLECULES
PublicationElectron-impact cross sections for platinum chemotherapeutic compounds, purine and pyrimidine molecules calculated using binary-encounterBethe model are presented as examples of possible applications of that method.