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Wyniki wyszukiwania dla: algorithmic graph theory
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Simulation of the Opening and Closing of Hsp70 Chaperones by Coarse-Grained Molecular Dynamics
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Replica Exchange and Multicanonical Algorithms with the Coarse-Grained United-Residue (UNRES) Force Field
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The complexity of node blocking for dags
PublikacjaRozważamy następującą grę (pomiędzy dwoma graczami) kombinatoryczną o nazwie ''node blocking''. Dany jest graf skierowany. Każdy wierzchołek może być zajęty przez co najwyżej jeden token. Wyróżniamy dwa kolory tokenów, biały i czarny, każdy gracz może przemieszczać tylko własne tokeny. Gracze wykonują ruchy naprzemiennie. Ruch polega na wyborze dowolnego tokena własnego koloru i przesunięciu go na dowolnego niezajętego przez inny...
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Positive solutions of one-dimensional p-Laplacian boundary value problems for fourth-order differential equations with deviating arguments
PublikacjaPraca dotyczy istnienia dodatnich rozwiązań dla równań różniczkowych rzędu czwartego z warunkami brzegowymi z odchylonymi argumentami. Stosując twierdzenie o punkcie stałym dla stożków podano warunki dostateczne na istnienia takich rozwiązań.
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Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
PublikacjaThe importance of incorporating solvent polarization effects into the modeling of solvation processes has been well-recognized, and therefore a new generation of hybrid quantum mechanics/molecular mechanics (QM/MM) approaches that accounts for this effect is desirable. We present a fully self-consistent, mutually polarizable QM/MM scheme using the AMOEBA force field, in which the total energy of the system is variationally minimized...
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Dominant Pathways of Adenosyl Radical-Induced DNA Damage Revealed by QM/MM Metadynamics
PublikacjaBrominated nucleobases sensitize double stranded DNA to hydrated electrons, one of the dominant genotoxic species produced in hypoxic cancer cells during radiotherapy. Such radiosensitizers can therefore be administered locally to enhance treatment efficiency within the solid tumor while protecting the neighboring tissue. When a solvated electron attaches to 8-bromoadenosine, a potential sensitizer, the dissociation of bromide...
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Theoretical Assessment of Excited State Gradients and Resonance Raman Intensities for the Azobenzene Molecule
PublikacjaThe ground state geometries and vibrational frequencies as well as the excitation energies and excited state gradients of the S 1(nπ*) and S 2(ππ * ) states of trans - and cis -azobenzene are investigated by several DFT methods, namely B3LYP, PBE, M06-2X, CAM-B3LYP, and ω B97X. Excited state properties and in particular gradients are also assessed using the wave function based methods EOM-CCSD and RASPT2/RASSCF. Comparison with...
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MERPSYS: An environment for simulation of parallel application execution on large scale HPC systems
PublikacjaIn this paper we present a new environment called MERPSYS that allows simulation of parallel application execution time on cluster-based systems. The environment offers a modeling application using the Java language extended with methods representing message passing type communication routines. It also offers a graphical interface for building a system model that incorporates various hardware components such as CPUs, GPUs, interconnects...
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Amplifying the Randomness of Weak Sources Correlated With Devices
PublikacjaThe problem of device-independent randomness amplification against no-signaling adversaries has so far been studied under the assumption that the weak source of randomness is uncorrelated with the (quantum) devices used in the amplification procedure. In this paper, we relax this assumption, and reconsider the original protocol of Colbeck and Renner using a Santha-Vazirani (SV) source. To do so, we introduce an SV-like condition...
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Keep It Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS
PublikacjaWe describe a versatile method to enforce the rotation of subsets of atoms, e.g., a protein subunit, in molecular dynamics (MD) simulations. In particular, we introduce a “flexible axis” technique that allows realistic flexible adaptions of both the rotary subunit as well as the local rotation axis during the simulation. A variety of useful rotation potentials were implemented for the GROMACS 4.5 MD package. Application to the...
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An Assessment of RASSCF and TDDFT Energies and Gradients on an Organic Donor−Acceptor Dye Assisted by Resonance Raman Spectroscopy
PublikacjaThe excitation energies and gradients in the ground and the first excited state of a novel donor−(π- bridge)−acceptor 4-methoxy-1,3-thiazole-based chromophore were investigated by means of MS-RASPT2/RASSCF and TDDFT in solution. Within both methods, the excitation energies strongly depend on the employed equilibrium structures, whose differences can be rationalized in terms of bond length alternation indexes. It is shown that functionals with...
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Efficient parallel implementation of crowd simulation using a hybrid CPU+GPU high performance computing system
PublikacjaIn the paper we present a modern efficient parallel OpenMP+CUDA implementation of crowd simulation for hybrid CPU+GPU systems and demonstrate its higher performance over CPU-only and GPU-only implementations for several problem sizes including 10 000, 50 000, 100 000, 500 000 and 1 000 000 agents. We show how performance varies for various tile sizes and what CPU–GPU load balancing settings shall be preferred for various domain...
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Distortion in the group of circle homeomorphisms
PublikacjaLet G be the group PAff+(R/Z) of piecewise affine circle homeomorphisms or the group Diff∞(R/Z) of smooth circle diffeomorphisms. A constructive proof that all irrational rotations are distorted in G is given.
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Invariant Measures for Uncountable Random Interval Homeomorphisms
PublikacjaA necessary and sufficient condition for the iterated function system { f (·, ω) | ω ∈ } with probability P to have exactly one invariant measure μ∗ with μ∗((0, 1)) = 1 is given. The main novelty lies in the fact that we only require the transformations f (·, ω) to be increasing homeomorphims, without any smoothness condition, nei- ther we impose conditions on the cardinality of . In particular, positive Lyapunov exponents conditions...
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Bernstein-type theorem for ϕ-Laplacian
PublikacjaIn this paper we obtain a solution to the second-order boundary value problem of the form \frac{d}{dt}\varPhi'(\dot{u})=f(t,u,\dot{u}), t\in [0,1], u\colon \mathbb {R}\to \mathbb {R} with Sturm–Liouville boundary conditions, where \varPhi\colon \mathbb {R}\to \mathbb {R} is a strictly convex, differentiable function and f\colon[0,1]\times \mathbb {R}\times \mathbb {R}\to \mathbb {R} is continuous and satisfies a suitable growth...
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Periodic Points for Sphere Maps Preserving MonopoleFoliations
PublikacjaLet S^2 be a two-dimensional sphere. We consider two types of its foliations with one singularity and maps f:S^2→S^2 preserving these foliations, more and less regular. We prove that in both cases f has at least |deg(f)| fixed points, where deg(f) is a topological degree of f. In particular, the lower growth rate of the number of fixed points of the iterations of f is at least log|deg(f)|. This confirms the Shub’s conjecture in...
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Periodic Solutions of Generalized Lagrangian Systems with Small Perturbations
PublikacjaIn this paper we study the generalized Lagrangian system with a small perturbation. We assume the main term in the system to have a maximum, but do not suppose any condition for perturbation term. Then we prove the existence of a periodic solution via Ekeland’s principle. Moreover, we prove a convergence theorem for periodic solutions of perturbed systems.
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Iterative‐recursive estimation of parameters of regression models with resistance to outliers on practical examples
PublikacjaHere, identification of processes and systems in the sense of the least sum of absolute values is taken into consideration. The respective absolute value estimators are recognised as exceptionally insensitive to large measurement faults or other defects in the processed data, whereas the classical least squares procedure appears to be completely impractical for processing the data contaminated with such parasitic distortions. Since...
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Wydajność jako czynnik sukcesu przedsiębiorstwa wykorzystującego metodologię TOC na przykładzie zakładu produkującego beton komórkowy
PublikacjaAutorka pragnie skupić się na problemie wydajności i wykazać znaczenie narzędzi służących poprawie efektywności procesu produkcyjnego na przykładzie zakładu wytwarzającego beton komórkowy. Tezą postawioną w niniejszym referacie jest możliwość usprawnienia organizacji i logistyki produkcji poprzez wykorzystanie metody zarządzania, jaką jest Teoria Ograniczeń (ang. Theory of Constraints - TOC).
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The 41Σ+ electronic state of LiCs molecule
PublikacjaThe 41Σ+ state of LiCs molecule is observed experimentally for the first time. The inverted perturbation approach (IPA) method is used to derive the potential energy curve of the state from the measured spectra. The experiment is accompanied by theoretical calculations of adiabatic potentials for excited states in LiCs including 41Σ+, performed with the MOLPRO program package. The irregular shape of the 41Σ+ state potential predicted...
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Bell-Type Inequalities from the Perspective of Non-Newtonian Calculus
PublikacjaA class of quantum probabilities is reformulated in terms of non-Newtonian calculus and projective arithmetic. The model generalizes spin-1/2 singlet state probabilities discussed in Czachor (Acta Physica Polonica:139 70–83, 2021) to arbitrary spins s. For s → ∞ the formalism reduces to ordinary arithmetic and calculus. Accordingly, the limit “non-Newtonian to Newtonian” becomes analogous to the classical limit of a quantum theory
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Application of nonmetallic frustrated cations in the activation of small molecules
PublikacjaThe concept of nonmetallic frustrated cations has been used in small molecule activation. The in situ generated ambiphilic phosphinoborinium cation activated phenyl isocyanate, diisopropylcarbodiimide, and acetonitrile under very mild conditions without any catalyst, yielding single-, double-, or mixed-activation products. Furthermore, the mechanisms of the reactions of the phosphinoborinium cation with small molecules were elucidated...
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Szybka identyfikacja harmonicznych na podstawie oszczędnego próbkowania
PublikacjaW pracy przedstawiono implementację szybkiego algorytmu rekonstrukcji sygnału, opartego na teorii oszczędnego próbkowania, który może wykrywać harmoniczne w sygnale wejściowym. Zagadnienie rekonstrukcji sygnału jest problemem optymalizacyjnym rozwiązywanym za pomocą algorytmu programowania liniowego. Dodatkowo, aby przyspieszyć zbieżność rozwiązania zastosowano w rzadkiej dziedzinie sygnału filtr typu K-rank-order. Przeprowadzona...
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Waves Along Fractal Coastlines: From Fractal Arithmetic to Wave Equations
PublikacjaBeginning with addition and multiplication intrinsic to a Koch-type curve, we formulate and solve wave equation describing wave propagation along a fractal coastline. As opposed to examples known from the literature, we do not replace the fractal by the continuum in which it is embedded. This seems to be the first example of a truly intrinsic description of wave propagation along a fractal curve. The theory is relativistically...
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A study on transverse shear correction for laminated sandwich panels
PublikacjaThe paper presents a study on an application of the First Order Shear Deformation Theory in a linear static analysis of elastic sandwich panels. A special attention has been given to the issue of the transverse shear correction. Two benchmark examples of sandwich plate problems with known reference solutions have been selected for a comparative analysis performed with own Finite Element codes. Interesting results allowed for drawing...
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Reply to Maarit Johnson's Letter to the Editor
PublikacjaWe wrote in response to the Letter to the Editor from Maarit Johnson regarding our article “Exploring the factor structure and the validity of the abbreviated Basic and Earning self-esteem Scales” (Dåderman & Basinska, 2013). We discussed two main issues: (a) the theory underlying the development of the longer (i.e., original) versions of the Basic and Earning SES, as well as the role of earning SE; and (b) the selection of items...
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On the Bending of Multilayered Plates Considering Surface Viscoelasticity
PublikacjaWe discuss the bending resistance of multilayered plates taking into account surface/interfacial viscoelasticity. Within the linear surface viscoelasticity we introduce the surface/interfacial stresses linearly dependent on the history of surface strains. In order to underline the surface viscoelasticity contribution to the bending response we restrict ourselves to the elastic behaviour in the bulk. Using the correspondence principle...
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Transient modeling in common DC link of power converters
PublikacjaПредмет исследования. Представлена математическая модель силовых преобразователей электропривода, питающихся от общего звена постоянного тока, на примере тяговых электроприводов карьерного самосвала БЕЛАЗ-90 мощностью 280 кВт. Модель выполнена в пакете MATLAB/Simulink. Новизна предложенной модели заключается в применении новой топологии силовой схемы для исследования работы двух инверторов, под- ключенных к одному звену постоянного...
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Synchronous black hole search in directed graphs
PublikacjaThe paper considers a team of robots which has to explore a graph G, where some nodes can be harmful. Robots are initially located at the so-called home base node. The dangerous nodes are the so-called black hole nodes, and once a robot enters in one of them, it is destroyed. The goal is to find a strategy in order to explore G in such a way that minimum number of robots is wasted. The exploration ends if there is at least one...
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Robust four-node elements based on Hu–Washizu principle for nonlinear analysis of Cosserat shells
PublikacjaMixed 4-node shell elements with the drilling rotation and Cosserat-type strain measures based onthe three-field Hu–Washizu principle are proposed. In the formulation, apart from displacement and rotationfields, both strain and stress resultant fields are treated as independent. The elements are derived in the frame-work of a general nonlinear 6-parameter shell theory dedicated to the analysis of multifold irregular shells.The...
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Mechanical analysis of eccentric defected bilayer graphene sheets considering the van der Waals force
PublikacjaIn this article, we have tried to simulate nonlinear bending analysis of a double-layered graphene sheet which contains a geometrical imperfection based on an eccentric hole. The first-order shear deformation theory is considered to obtain the governing equations. Also, the nonlinear von Kármán strain field has been assumed in order to obtain large deformations. Whereas the double-layered graphene sheet has been considered, the...
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WORK MOTIVATION PROFILES AND WORK PERFORMANCE IN A GROUP OF CORPORATE EMPLOYEES: A TWO-STEP CLUSTER ANALYSIS
PublikacjaFew studies have applied a person-centered approach to work motivation using cluster or profile analyses. Thus, little is known about which configurations of work motivations characterize professionals. The aim of this study is to establish the structure of work motivation profiles under the framework of self-determination theory and to examine the relationship between work motivation and subjective work performance. The study...
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Electromodulation of monomer and excimer phosphorescence in vacuum-evaporated films of platinum (II) complexes of 1,3-di(2-pyridyl)benzenes
PublikacjaElectric field-modulated photoluminescence (EML) measurements are presented for vacuum-evaporated films of cyclometallated Pt (II) complexes of 1,3-di(2-pyridyl) benzenes used as triplet emitters in organic light-emitting diodes (OLEDs). The excimer phosphorescence is quenched by the external electric field of 2.5 MV/cm up to 25% but the same effect on monomer phosphorescence is one order of magnitude smaller. The higher quenching...
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Cognitive motivations and foundations for building intelligent decision-making systems
PublikacjaConcepts based on psychology fit well with current research trends related to robotics and artificial intelligence. Biology-inspired cognitive architectures are extremely useful in building agents and robots, and this is one of the most important challenges of modern science. Therefore, the widely viewed and far-reaching goal of systems research and engineering is virtual agents and autonomous robots that mimic human behavior in...
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Theoretical designing of selenium heterocyclic non-fullerene acceptors with enhanced power conversion efficiency for organic solar cells: a DFT/TD-DFT-based prediction and understanding
PublikacjaIn this study, we have designed and explored a new series of non-fullerene acceptors for possible applications in organic solar cells. We have designed four molecules named as APH1 to APH4 after end-capped modification of recently synthesized Y6-Se-4Cl molecule. Density functional theory and time dependent-density functional theory have been employed for computing geometric and photovoltaic parameters of the designed molecules....
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Enhanced trap-assisted recombination in organic semiconductors
PublikacjaAn analytical model to describe the interaction of excitons and charge transfer states with deep traps is formulated for the case of molecular materials. Here, we have considered the influence of a trap-assisted recombination on this phenomenon. The final expression for the effective recombination rate has been derived from the Shockley–Read–Hall theory and kinetic equations which characterize different photophysical processes....
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Evolutionary Sets of Safe Ship Trajectories: the Method's Development and Selected Reaserch Results
PublikacjaThe Evolutionary Sets of Safe Ship Trajectories is a method solving ship encounter situations. The method combines evolutionary approach to planning ship trajectory with some of the assumption of game theory. For given positions and motion parameters the method finds a near optimal set of safe trajectories of all ships involved in an encounter. This paper presents framework of the method and its development. Additionally, selected...
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Experimental Extraction of Secure Correlations from a Noisy Private State
PublikacjaWe report experimental generation of a noisy entangled four-photon state that exhibits a separation between the secure key contents and distillable entanglement, a hallmark feature of the recently established quantum theory of private states. The privacy analysis, based on the full tomographic reconstruction of the prepared state, is utilized in a proof-of-principle key generation. The inferiority of distillation-based strategies...
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The Dynamical Projectors Method Hydro and Electrodynamics
PublikacjaThe dynamical projectors method proves to reduce a multicomponent problem to the simplest one-component problem with its solution determined by specific initial or boundary conditions. Its universality and application in many different physical problems make it particularly useful in hydrodynamics, electrodynamics, plasma physics, and boundary layer problems. A great variety of underlying mechanisms are included making this book...
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Gender, education and motivation of onwers of small firms and their growth
PublikacjaAlmost every article on the growht of SMEs begins with noting the lack of a unified theory or a model of growth in thei group of companies, although the growth of small and medium sized enterprises has been the subject of research for many years and early theories about it appeared already before the Second World War. In the paper some conlusions about the relation between gender, education and motivation of owner and the small...
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On Von Karman Equations and the Buckling of a Thin Circular Elastic Plate
PublikacjaWe shall be concerned with the buckling of a thin circular elastic plate simply supported along a boundary, subjected to a radial compressive load uniformly distributed along its boundary. One of the main engineering concerns is to reduce deformations of plate structures. It is well known that von Karman equations provide an established model that describes nonlinear deformations of elastic plates. Our approach to study plate deformations...
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DFT studies of the refractive index of boron-doped diamond
PublikacjaThe density functional theory is one of the optimal solutions in calculation of optical properties of materials on the quantum scale. In this paper, we have investigated the refractive index of a boron-doped diamond structure with the usage of Atomistic Toolkit software from Synopsys. During this study, various methods and pseudopotentials were checked to obtain an optimal performanceaccuracy method for calculation of such materials....
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Mitigating Time-Constrained Stolen-Credentials Content Poisoning in an NDN Setting
PublikacjaNDN is a content-centric networking architecture using globally addressable information objects, created by publishers and cached by network nodes to be later accessed by subscribers. Content poisoning attacks consist in the substi-tution by an intruder publisher of bogus objects for genuine ones created by an honest publisher. With valid credentials stolen from an honest publisher, such attacks seem unstoppa-ble unless object...
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A model, design, and implementation of an efficient multithreaded workflow execution engine with data streaming, caching, and storage constraints
PublikacjaThe paper proposes a model, design, and implementation of an efficient multithreaded engine for execution of distributed service-based workflows with data streaming defined on a per task basis. The implementation takes into account capacity constraints of the servers on which services are installed and the workflow data footprint if needed. Furthermore, it also considers storage space of the workflow execution engine and its cost....
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Eqiuitable coloring of corona products of cubic graphs is harder than ordinary coloring
PublikacjaA graph is equitably k-colorable if its vertices can be partitioned into k independent sets in such a way that the number of vertices in any two sets differ by at most one. The smallest k for which such a coloring exists is known as the equitable chromatic number of G. In this paper the problem of determinig the equitable coloring number for coronas of cubic graphs is studied. Although the problem of ordinary coloring of coronas...
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Total Domination Versus Domination in Cubic Graphs
PublikacjaA dominating set in a graph G is a set S of vertices of G such that every vertex not in S has a neighbor in S. Further, if every vertex of G has a neighbor in S, then S is a total dominating set of G. The domination number,γ(G), and total domination number, γ_t(G), are the minimum cardinalities of a dominating set and total dominating set, respectively, in G. The upper domination number, \Gamma(G), and the upper total domination...
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The computational complexity of the backbone coloring problem for planar graphs with connected backbones
PublikacjaIn the paper we study the computational complexity of the backbone coloring problem for planar graphs with connected backbones. For every possible value of integer parameters λ≥2 and k≥1 we show that the following problem: Instance: A simple planar graph GG, its connected spanning subgraph (backbone) HH. Question: Is there a λ-backbone coloring c of G with backbone H such that maxc(V(G))≤k? is either NP-complete or polynomially...
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Wpływ struktur wsparcia na efektywność nauczania języka pisanego w środowisku e-learningowym
PublikacjaThe process of knowledge and language skills development during an online course can be very effective if student engagement in learning is achieved. This can be attained by introducing general and specific support mechanisms prior to the commencement of the course and during it. The former relates to the technological aspect, that is to familiarizing students with the functionalities of the virtual learning environment they will...
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Modele i algorytmy dla grafowych struktur defensywnych
PublikacjaW niniejszej pracy przeprowadzono analizę złożoności istnienia struktur defensywnych oraz równowag strategicznych w grafach. W przypadku struktur defensywnych badano modele koalicji defensywnych, zbiorów defensywnych i koalicji krawędziowych – każdy z nich w wersji globalnej, tj. z wymogiem dominacji całego grafu. W przypadku modeli równowagi strategicznej badano równowagę strategiczną koalicji defensywnych, równowagę strategiczną...
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O MNIEJ LUB BARDZIEJ SŁODKIM CUKRZE, CZYLI KILKA UWAG O ODPOWIEDZIALNOŚCI SPOŁECZNEJ FIRM RODZINNYCH I PRZEDSIĘBIORSTW SPOŁECZNYCH
PublikacjaW artykule, przyjmując za punkt wyjścia teorię interesariuszy Freemana, autorki podjęły się refleksji na temat specyfiki odpowiedzialności społecznej firm rodzinnych i przedsiębiorstw społecznych. Przedsiębiorstwa społeczne, uznawane są powszechnie za ucieleśnienie pełnej, wręcz doskonałej formy odpowiedzialności społecznej. Z kolei przedsiębiorstwa rodzinne, charakteryzują się szczególną paletą interesariuszy oraz specyficznymi...