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Search results for: FIRST-PRINCIPLES CALCULATIONS
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On well-posedness of the first boundary-value problem within linear isotropic Toupin–Mindlin strain gradient elasticity and constraints for elastic moduli
PublicationWithin the linear Toupin–Mindlin strain gradient elasticity we discuss the well-posedness of the first boundary-value problem, that is, a boundary-value problem with Dirichlet-type boundary conditions on the whole boundary. For an isotropic material we formulate the necessary and sufficient conditions which guarantee existence and uniqueness of a weak solution. These conditions include strong ellipticity written in terms of higher-order...
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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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Magdalena Brzozowska-Woś dr hab. inż.
PeopleMagdalena Brzozowska-Woś is a graduate of the Faculty of Management and Economics of the Gdańsk University of Technology (specialization: management systems). She is also a graduate of Postgraduate Studies in Advertising (Faculty of Management and Economics, GUT) and Postgraduate Studies in Public Relations (SWPS University of Humanities and Social Sciences). In the years 2000-2003, she cooperated with Panorama Internet sp. z o....
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An effective method for studying intermolecular interactions in binary liquids with hydrogen bonds: FTIR spectra and ab initio calculations in the N-methylformamide - methanol system
PublicationMolecular complexes in methanol (MeOH)−N-methylformamide (NMF) mixtures were studied based on their FTIR-ATR spectra, to which two methods of analysis were applied: factor analysis and a quantitative version of the difference-spectra method. The mean composition of a complex between NMF and MeOH molecules over the whole range of mixture compositions was determined. Absorbing species differentiated with regard to the interaction...
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Principles of patients selection and safety of repetitive transcranial magnetic stimulation – position statement of the Section of Biological Psychiatry of the Polish Psychiatric Association
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Potential Skyrmion Host Fe(IO3)3: Connecting Stereoactive Lone-Pair Electron Effects to the Dzyaloshinskii-Moriya Interaction
PublicationMagnetic skyrmions, which are topologically distinct magnetic spin textures, are gaining increased attention for their unique physical properties and potential applications in spintronic devices. Here we present a design strategy for skyrmion host candidates based on combinations of magnetic spin, asymmetric building units having stereoactive lone-pair electrons, and polar lattice symmetry. To demonstrate the viability of the proposed...
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Progress in ATRP-derived materials for biomedical applications
PublicationThe continuing wave of technological breakthroughs and advances is critical for engineering well- defined materials, particularly biomaterials, with tailored microstructure and properties. Over the last few decades, controlled radical polymerization (CRP) has become a very promising option for the synthesis of precise polymeric materials with an unprecedented degree of control over mo lecular architecture. Atom transfer radical...
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Solventless and solvent-minimized sample preparation techniques for determining currently used pesticides in water samples: A review
PublicationThe intensification of agriculture means that increasing amounts of toxic organic and inorganic compounds are entering the environment. The pesticides generally applied nowadays are regarded as some of the most dangerous contaminants of the environment. Their presence in the environment, especially in water, is hazardous because they cause human beings to become more susceptible to disease. For these reasons, it is essential to...
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Information-driven network resilience: Research challenges and perspectives
PublicationInternet designed over 40 years ago was originally focused on host-to-host message delivery in a best-effort manner. However, introduction of new applications over the years have brought about new requirements related with throughput, scalability, mobility, security, connectivity, and availability among others. Additionally, convergence of telecommunications, media, and information technology was responsible for transformation...
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A mobile hospital – its advantages and functional limitations
PublicationThe idea of a mobile hospital is not entirely new – the need for their use, ranging from military field hospitals to the charity or mass disaster tent cities, shows how much they are needed. While these cases can be reduced to a portable ambulatory unit with a limited scope of outpatient medical activities, a fully functional hospital is a system with a high degree of complexity far exceeding a regime of compact objects. Solutions...
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Nowe rozwiązania metodyczne i techniczne w zakresie techniki mikroekstrakcji do fazy stracjonarnej
PublicationSample preparation has been recognized as a critical step of the analytical process, being even considered as the bottleneck of the overall process. Enrichment of target compounds, transfer of the analytes into a solvent compatible with the analytical instrumentation, minimization of potential interferences, and efficient sample clean-up, are among the main aims of sample preparation techniques. In this regard, liquid-liquid extraction...
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MicroscopicA75sNMR study of the effect of impurities on the first-order spin-density-wave transition inBaFe2As2
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Boundary value problems for first-order impulsive ordinary differential equations with delay arguments
PublicationPraca dotyczy problemów istnienia rozwiązań dla pierwszego rzędu równań różniczkowych typu opóźnionego z impulsami. Podano warunki dostateczne na istnienie ekstremalnych kwazi-rozwiązań. Podano też warunki przy których powyższe zagadnienie ma jedyne rozwiązanie. Praca zawiera też przykład ilustrujący otrzymane wyniki teoretyczne.
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Beta‐blockers as sub‐optimal treatment for hypertension: Time for first‐line therapy revision?
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Weighted difference schemes for systems of quasilinear first order partial functional differential equations
PublicationThe paper deals with initial boundary value problems of the Dirichlet type for system of quasilinear functional differential equations. We investigate weighted difference methods for these problems. A complete convergence analysis of the considered difference methods is given. Nonlinear estimates of the Perron type with respect to functional variables for given functions are assumed. The proof of the stability of difference problems...
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Unmanned Aircraft Systems Risk Assessment Based on SORA for First Responders and Disaster Management
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Runge-Kutta bicharacteristic methods for first order partial functional di- fferential equations
PublicationW pracy prezentujemy nową klasę metod numerycznych dla równań różniczkowo-funkcyjnych. Są to metody bicharakterystyk Rungego-Kutty. Ponadto porównuje-my wprowadzone metody z metodami klasycznymi.
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Approximate solutions of mixed problems for first order partial differential equations with deviated variables.
PublicationPraca traktuje o przybliżaniu rozwiązań klasycznych równańróżniczkowo-funkcyjnych cząstkowych pierwszego rzędu rozwiązaniamiukładów quasiliniowych równań różnicowych. Nowe podejście dorozwiązywania równań nieliniowych zawdzięczamy metodziequasilinearyzacji dla zagadnień początkowo - brzegowych z odchylonymargumentem. Dla przyrostów pochodnych funkcji danej zakładamy nieliniowe oszacowanie typu Perrona. Załączone są wyniki eksperymentów...
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Grow first, gain fat in the meantime. Longitudinal study of anthropometric changes around menarche
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Blood plasma protein and lipid profile changes in calves during the first week of life
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Aquaporin 2: Identification and analysis of expression in calves’ urine during their first month of life
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Explicit and implicit difefrence methods for quasilinear first order partial functional differential equations.
PublicationInitial boundary value problems of the Dirichlet type for quasilinear functional differential equations are considered. Explicit difference schemes of the Euler type and implicit difference methods are investigated. Suffcient conditions for the convergence of approximate solutions are given and comparisons of the methods are presented. It is proved that assumptions on the regularity of given functions are the same for both classes...
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A novel one-variable first-order shear deformation theory for biaxial buckling of a size-dependent plate based on Eringen’s nonlocal differential law
PublicationPurpose – This paper aims to present a new one-variable first-order shear deformation theory (OVFSDT) using nonlocal elasticity concepts for buckling of graphene sheets. Design/methodology/approach – The FSDT had errors in its assumptions owing to the assumption of constant shear stress distribution along the thickness of the plate, even though by using the shear correction factor (SCF), it has been slightly corrected, the errors...
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Comparative analysis of mechanical conditions in bone union following first metatarsophalangeal joint arthrodesis with varied locking plate positions: A finite element analysis
PublicationFirst metatarsophalangeal joint arthrodesis is a typical medical treatment performed in cases of arthritis or joint deformity. The gold standard for this procedure is arthrodesis stabilisation with the dorsally positioned plate. However, according to the authors’ previous studies, medially positioned plate provides greater bending stiffness. It is worth to compare the mechanical conditions for bone formation in the fracture callus...
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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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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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Large-scale DFT calculations in implicit solvent-A case study on the T4 lysozyme L99A/M102Q protein
PublicationW ostatnich latach zaproponowano szereg modeli typu implicit solvent, ktore bazują na bezpośrednim rozwiązaniu niejednorodnego równania Poissona w przestrzeni rzeczywistej. Modele te charakteryzują się elegancją, ponieważ wnęka, w której umieszczona jest molekuła substancji rozpuszczanej zdefiniowana jest bezpośrednio w funkcji gęstości elektronowej, a rozkład ładunku jest w sposób samouzgodniony polaryzowany dzięki reakcji dielektryka,...
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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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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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A Comprehensive Survey on Antennas On-Chip Based on Metamaterial, Metasurface, and Substrate Integrated Waveguide Principles for Millimeter-Waves and Terahertz Integrated Circuits and Systems
PublicationAntennas on-chip are a particular type of radiating elements valued for their small footprint. They are most commonly integrated in circuit boards to electromagnetically interface free space, which is necessary for wireless communications. Antennas on-chip radiate and receive electromagnetic (EM) energy as any conventional antennas, but what distinguishes them is their miniaturized size. This means they can be integrated inside...
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First deep eutectic solvent-based (DES) stationary phase for gas chromatography and future perspectives for DES application in separation techniques
PublicationThe paper presents the first application of deep eutectic solvents (DES) as stationary phases for gas chromatography. DES obtained by mixing tetrabutylammonium chloride (TBAC) as a hydrogen bond acceptor (HBA) with heptadecanoic acid being a hydrogen bond donor (HBD) in a mole ratio of HBA:HBD equal to 1:2 was characterized by its ability to separate volatile organic compounds (VOCs). The Rohrschneider – McReynolds constants determined...
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Rengel Cane Sia Doctoral Candidate
PeopleI’m Rengel, born and raised in the Philippines. As an undergraduate I did kinetic modeling on Copper-catalyzed atom transfer radical addition (ATRA). Then I was inspired to do both theoretical and experimental studies, which led me to propose my master’s thesis on Synthesis, Computational, Electrochemical, and Photoconductivity Studies on Naphthalene and its derivatives. This led to a master’s degree in Chemistry in the Mindanao...
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Color prediction from first principle quantum chemistry computations: a case of alizarin dissolved in methanol
PublicationThe electronic spectrum of alizarin (AZ) in methanol solution was measured and used as reference data for color prediction. The visible part of the spectrum was modelled by different DFT functionals within the TD-DFT framework. The results of a broad range of functionals applied for theoretical spectrum prediction were compared against experimental data by a direct color comparison. The tristimulus model of color expressed in terms...
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Generalized solution of mixed problems for first order partial differential equations with state dependent delays
PublicationW pracy zostało udowodnione twierdzenie o istnieniu i jednoznaczności rozwiązań dla zagadnień początkowo-brzegowych z cząstkowym równaniem różniczkowo-funkcyjnym z opóźnionym argumentem zależnym od funkcji niewiadomej. Użyto metody bicharakterystyk. Jednoznaczność rozwiązań wykazano metodą porównawczą, istnienie - metodą ciągów przybliżeń.
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First-order magnetic transition in single-crystalline CaFe2As2 detected by 75As nuclear magnetic resonance
PublicationPrzedstawione są wyniki badań jądrowego rezonansu magnetycznego na 75As dla kryształów CaFe2As2. Wyniki wskazują, że strukturalne i magnetyczne przejścia w CaFe2As2 są silnie skorelowane i są pierwszego rodzaju.
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First Evidence of Rhombic (NaCl)2-. Ab Initio Reexamination of the Sodium Chloride Dimer Anion
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Modelling of First- and Second-order Chemical Reactions on ARUZ – Massively-parallel FPGA-based Machine
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Prevalence of human pathogens of the clade Nakaseomyces in a culture collection—the first report on Candida bracarensis in Poland
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Tri(mesityloxy)silanethiol - The First Structurally CharacterizedOrganoxysilanethiol (Contributions to the Chemistry of Silicon-SulfurCompounds. 77 [1])
PublicationTri(mezytyloksy)silanotiol (TMST) wyizolowano jako jedyny produkt reakcji pomiędzy disiarczkiem krzemu a 2,4,6-trimetylofenolem. TMSTkrystalizuje w układzie trójskośnym. Dobra jakość kryształów pozwoliła na udokładnienie grupy SH bez narzuconych więzów. Długość wiązania S-H określono na 1,29(4) ang., a kąt Si-S-H na 95,4(17) deg. Cząsteczki TMST nie tworzą wiązań wodorowych w kryształach.
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Novel psychopathological picture during the COVID-19 pandemic based on a first episode of psychotic depression.
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First Report of the Global SYMPLICITY Registry on the Effect of Renal Artery Denervation in Patients With Uncontrolled Hypertension
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Experimental immunology First report of cylindrospermopsin effect on human peripheral blood lymphocytes proliferation in vitro
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Isolation and molecular characterization of Fowl adenovirus strains in Black grouse: First reported case in Poland
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Computer aided registration of current pulses in polyethylene insulation during the first stage of electrical treeing.
PublicationW referacie przedstawiono aplikację w programie Labview do automatycznej rejestracji impulsów prądowych zjawisku drzewienia elektrycznego w izolacji polietylenowej.
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The TEMPUS PROGRAM - Computational Geometry for Ships i.e. our first step towards the European Union.
PublicationPraca prezentuje genezę, zakres merytoryczny i realizację europejskiego programu TEMPUS pt. "Geometria Komputerowa dla Statków" zorganizowanego i przeprowadzonego na Wydz. OiO PG w latach 1993-95. Projekt miał charakter dydaktyczny i oferował zaawansowany kurs nowoczesnej metodologii modelowania geometrycznego i analizy hydrodynamicznej kształtu kadłuba okrętu dla studentów wydziału i młodych inżynierów polskiego przemysłu okrętowego....
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Double-Layer Agar (DLA) Modifications for the First Step of the Phage-Antibiotic Synergy (PAS) Identification
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House dust as a source of analytical information on concentration of polybrominated diphenyl ethers (PBDEs) - first approach
PublicationPolybrominated diphenyl ethers (PBDEs), which are best recognized as flame retardants, were in 2001, by virtue of Stockholm Convention, listed in a group of Persistent Organic Compounds (POPs). Increasing concentration levels of PBDEs, reported in human tissues (e.g., blood, serum, breast milk, etc.) haverecently caught worldwide concern due to their potential tendency to disrupt thyroid hormones, neurobehavioral deficits and endocrine...
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The Conference Report of Why R? Turkey 2022: The First R Conference with Call For Papers in Turkey
PublicationWhy R? Turkey 2022 was a non-profit conference that aimed to bring Turkish R users together and encourage them to attend the R conferences. The targeted audience of the conference consisted of, data scientists, data analysts, and all R users from academia and industry. The three-day conference, which consisted of several events such as workshops, regular talks, lightning talks, short tutorials, and panels, was free of charge and...