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Endohedral gallide cluster superconductors and superconductivity in ReGa5
PublikacjaWe present transition metal-embedded (T@Gan) endohedral Ga clusters as a favorable structural motif for superconductivity and develop empirical, molecule-based, electron counting rules that govern the hierarchical architectures that the clusters assume in binary phases. Among the binary T@Gan endohedral cluster systems, Mo8Ga41, Mo6Ga31, Rh2Ga9, and Ir2 Ga9 are all previously known superconductors. The well-known exotic superconductor...
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The Potential of Greed for Independence
PublikacjaThe well-known lower bound on the independence number of a graph due to Caro and Wei can be established as a performance guarantee of two natural and simple greedy algorithms or of a simple randomized algorithm. We study possible generalizations and improvements of these approaches using vertex weights and discuss conditions on so-called potential functions p(G) : V(G) -> N_0 defined on the vertex set of a graph G for which suitably...
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Independence in uniform linear triangle-free hypergraphs
PublikacjaThe independence number a(H) of a hypergraph H is the maximum cardinality of a set of vertices of H that does not contain an edge of H. Generalizing Shearer’s classical lower bound on the independence number of triangle-free graphs Shearer (1991), and considerably improving recent results of Li and Zang (2006) and Chishti et al. (2014), we show a new lower bound for a(H) for an r-uniform linear triangle-free hypergraph H with r>=2.
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The Boltzmann sequence-structure channel
PublikacjaWe rigorously study a channel that maps binary sequences to self-avoiding walks in the two-dimensional grid, inspired by a model of protein statistics. This channel, which we also call the Boltzmann sequence-structure channel, is characterized by a Boltzmann/Gibbs distribution with a free parameter corresponding to temperature. In our previous work, we verified experimentally that the channel capacity has a phase transition for...
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Modelling and simulation of GPU processing in the MERPSYS environment
PublikacjaIn this work, we evaluate an analytical GPU performance model based on Little's law, that expresses the kernel execution time in terms of latency bound, throughput bound, and achieved occupancy. We then combine it with the results of several research papers, introduce equations for data transfer time estimation, and finally incorporate it into the MERPSYS framework, which is a general-purpose simulator for parallel and distributed...
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Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP
PublikacjaDensity functional theory molecular dynamics (DFT-MD) provides an efficient framework for accurately computing several types of spectra. The major benefit of DFTMD approaches lies in the ability to naturally take into account the effects of temperature and anharmonicity, without having to introduce any ad hoc or a posteriori corrections. Consequently, computational spectroscopy based on DFT-MD approaches plays a pivotal role in...
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Analiza osadów dennych pod kątem ich właściwości nawozowych
PublikacjaThe analysis of bottom sediments in terms of their fertilizing properties. In paper the characterize of sediments as product to nature usage was done. Analyzed material was taken from ecological treatment system located in wastewater treatment plant in Swarzewo (Pomerania Region) about flow Q= 6000 m3/d. Measurements of dry matter and organic matter content, as well as nitrogen concentrations and phosphorus fractions: loosely...
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Chemically Selective Alternatives to Photoferroelectrics for Polarization-Enhanced Photocatalysis: The Untapped Potential of Hybrid Inorganic Nanotubes
PublikacjaLinear-scaling density functional theory simulation of methylated imogolite nanotubes (NTs) elucidates the interplay between wall-polarization, bands separation, charge-transfer excitation, and tunable electrostatics inside and outside the NT-cavity. The results suggest that integration of polarization-enhanced selective photocatalysis and chemical separation into one overall dipole-free material should be possible.
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Investigation of rotational state-changing collisions of C2N− ions with helium
PublikacjaThe cross sections for rotational inelastic collisions between atoms and a molecular anion can be very large, if the anion has a dipole moment. This makes molecular anions very efficient in cooling atomic gases. We address rotational inelastic collisions of Helium atoms with the molecular anion C2N–. Here we present preliminary calculations of the potential energy surface.
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Intrinsic asymmetry with respect to adversary: a new feature of Bell inequalities
PublikacjaIt is known that the local bound of a Bell inequality is sensitive to the knowledge of the external observer about the settings statistics. Here we ask how that sensitivity depends on the structure of that knowledge. It turns out that in some cases it may happen that the local bound is much more sensitive to the adversaryʼs knowledge about the settings of one party than the other. Remarkably, there are Bell inequalities which are...
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The influence of intermolecular correlations on the infrared spectrum of liquid dimethyl sulfoxide
PublikacjaDimethyl sulfoxide (DMSO) is routinely applied as an excellent, water-miscible solvent and chemical reagent. Some of the most important data concerning its liquid structure were obtained using infrared (IR) spectroscopy. However, the actual extent of intermolecular correlations that connect the isolated monomer spectrum to the IR response of the bulk liquid is poorly studied thus far. Using ab initio molecular dynamics (AIMD) simulations,...
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Copper(II) complexes with substituted imidazole and chlorido ligands: X-ray, UV-Vis, magnetic and EPR studies and chemotherapeutic potential
PublikacjaCrystal structures, UV-Vis and EPR spectra and magnetic properties of four copper(II) complexes with chloride anions and 4-methylimidazole, 2-ethylimidazole, 2-isopropylimidazole or 2-ethyl-4-methylimidazole are described. In the solid state three of the complexes are mononuclear and one complex with 2-ethylimidazole is binuclear with bridging chlorido ions. UV-Vis spectra of the methanolic solutions of the complexes show LMCT...
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Determination of 3-MCPD and 2-MCPD esters in edible oils, fish oils and lipid fractions of margarines available on Polish market
Publikacja3-monochloropropane-1,2-diol (3-MCPD) and 2-monochloropropane-1,3-diol (2-MCPD) are intensively investigated food contaminants, which recently emerged as a serious problem within the discovery of high levels of their fatty acid esters in lipid samples. In order to monitor the concentrations of mentioned toxicants in edible oils and fats, several analytical methods have been developed so far. This paper presents the screening research...
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Dynamic polarizability of the relativistic hydrogenlike atom: Application of the Sturmian expansion of the Dirac-Coulomb Green function
PublikacjaWe utilize the Sturmian expansion of the Dirac-Coulomb Green function [R. Szmytkowski, J. Phys. B 30, 825 (1997)] to obtain components of the dynamic dipole polarizability tensor of the relativistic hydrogenlike atom in the ground state. It is found that the tensor may be expressed in terms of two independent quantities: a scalar polarizability and a vector polarizability, the latter being of the relativistic origin. In the static...
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Methods of Assessment of Metal Contamination in Bottom Sediments (Case Study: Straszyn Lake, Poland)
PublikacjaThe concentrations of six metals (Zn, Cu, Pb, Ni, Cr, and Cd) were investigated in bottom sediments of Straszyn Lake (North Poland). This study was designed to determine a total content of metals and to assess their mobility and bioavailability. The sequential extraction was used to fractionate metals into five fractions: exchangeable, bound to carbonates, bound to Fe–Mn oxides, bound to organic matter, and residual. The evaluation...
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The Role of Molecular Structure in Monte Carlo Simulations of the Secondary Electron Yield and Backscattering Coefficient from Methacrylic Acid
PublikacjaIn this paper, we show the influence of the chemical structure of four different conformers on the secondary electron emission and backscattering of an electron beam from a gel of methacrylic acid. The conformers have different permanent dipole moments, which determines the cross sections for elastic collisions with electrons. The cross sections are used in Monte Carlo simulations of an electron beam, which enters the gel of methacrylic...
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Locating and Identifying Ferromagnetic Objects
PublikacjaThe new non-iterative method of determining the dipole moment and location is presented in this paper. The algorithm of an object's localization and identification was achieved by using numerical calculations and approximation method. The arbitrary shapes of an object were assumed in the identification algorithm - axially symmetric spheroid (a prolate and an oblate). Several examples of localization and identification of an object's...
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Locating and Identifying Ferromagnetic Objects
PublikacjaThe new non-iterative method of determining the dipole moment and location is presented in this paper. The algorithm of an object's localization and identification was achieved by using numerical calculations and approximation method. The arbitrary shapes of an object were assumed in the identification algorithm - axially symmetric spheroid (a prolate and an oblate). Several examples of localization and identification of an object's...
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Effect of the Catalytic Center on the Electron Transfer Dynamics in Hydrogen-Evolving Ruthenium-Based Photocatalysts Investigated by Theoretical Calculations
PublikacjaThe 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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Excited state properties of a series of molecular photocatalysts investigated by time dependent density functional theory.
PublikacjaTime dependent density functional theory calculations are applied on a series of molecular photocatalysts of the type [(tbbpy)2M1(tpphz)M2X2]2+ (M1 = Ru, Os; M2 = Pd, Pt; X = Cl, I) in order to provide information concerning the photochemistry occurring upon excitation of the compounds in the visible region. To this aim, the energies, oscillator strengths and orbital characters of the singlet and triplet excited states are investigated....
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Wideband High-Gain Low-Profile Series-Fed Antenna Integrated with Optimized Metamaterials for 5G millimeter Wave Applications
PublikacjaThis paper presents a series-fed four-dipole antenna with a broad bandwidth, high gain, and compact size for 5G millimeter wave (mm-wave) applications. The single dipole antenna provides a maximum gain of 6.2 dBi within its operational bandwidth, which ranges from 25.2 to 32.8 GHz. The proposed approach to enhance both gain and bandwidth involves a series-fed antenna design. It comprises four dipoles with varying lengths, and a...
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Thermodynamics and kinetics of amphotericin B self-association in aqueous solution characterized in molecular detail
PublikacjaAmphotericin B (AmB) is a potent but toxic drug commonly used to treat systemic mycoses. Its efficiency as a therapeutic agent depends on its ability to discriminate between mammalian and fungal cell membranes. The association of AmB monomers in an aqueous environment plays an important role in drug selectivity, as oligomers formed prior to membrane insertion – presumably dimers – are believed to act differently on fungal (ergosterol-rich)...
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Measurement Campaign and Mathematical Model Construction for the Ship Zodiak Magnetic Signature Reproduction
PublikacjaThe paper presents the partial work done within the framework of the EDA Siramis II project focused on magnetic signature reproduction of ships. Reproduction is understood here as the ability to determine the magnetic anomaly of the local Earth magnetic field in any direction and at any measurement depth due to the presence of the analysed object. The B-91 type hydrographic ship Zodiak was selected as the real case study. The work...
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The Efficiency and Productivity Evaluation of National Innovation Systems in Europe
PublikacjaPurpose: An efficient innovation system currently plays a crucial role in creating competitive prevalence, contributing to the economic growth of individual states. The innovation system is influenced by many socioeconomic factors, including in international rankings of innovativeness of economies. These classifications have some limitations. Primarily, they do not examine the efficiency, which means they do not analyze the...
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Optimization of the femtosecond laser impulse for excitation and the Spin-Orbit mediated dissociation in the NaRb Dimer
PublikacjaWe study the dynamics of multiple coupled states under the influence of an arbitrary time-dependent external field to investigate the femtosecond laser-driven excitation and the spin-orbit mediated dissociation in the NaRb dimer. In this process, the dimer is excited from the ground triplet state 1^3Sigma+ to the 1^3Pi state using the femtosecond laser impulse and the spin-orbit coupling between the 1^3Pi and 2^1Sigma+ states results...
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Determination of probabilities defining safety of a sea-going ship during performance of a transportation task in stormy weather conditions
PublikacjaThe paper presents the possibility of applying the theory of semi-Markov processes to determine the limiting distribution for the process of changes of technical states being reliability states of the systems of sea-going ships significantly affecting safety of such ships, which include main engine, propeller and steering gear. The distribution concerns the probabilities of occurrence of the said states defined for a long time...
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An Algorithm for Listing All Minimal 2-Dominating Sets of a Tree
PublikacjaWe provide an algorithm for listing all minimal 2-dominating sets of a tree of order n in time O(1.3248n) . This implies that every tree has at most 1.3248 n minimal 2-dominating sets. We also show that this bound is tigh.
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Fast Multi-Objective Antenna Design Through Variable-Fidelity EM Simulations
PublikacjaA technique for fast multi-objective antenna optimization is introduced. A kriging interpolation surrogate constructed from sampled coarse-mesh EM simulations is utilized by multi-objective evolutionary algorithm (MOEA) to obtain the initial Pareto front approximation. The surrogate is defined in a subset of the original design space, determined by means of independently optimized individual objectives. Response correction techniques...
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Dynamics of quantum entanglement
PublikacjaA model of discrete dynamics of entanglement of a bipartite quantum state is considered. It involves a global unitary dynamics of the system and periodic actions of local bistochastic or decaying channel. For initially pure states the decay of entanglement is accompanied by an increase of von Neumann entropy of the system. We observe and discuss revivals of entanglement due to unitary interaction of subsystems. For some mixed states...
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Chromatographic behavior of a new hybrid type RP material containing silica bonded 1,3-alternate 25,27-bis-[cyanopropyloxy]-26,28-bis-[3-propyloxy]-calix[4]arene
PublikacjaA novel 1,3-alternate 25,27-bis-[cyanopropyloxy]-26,28-bis-[3-propyloxy]-calix[4]arene-bonded silica gel stationary phase (CalixPrCN) was prepared and it's structure was confirmed by ATR-FTIR spectroscopy and elemental analysis. The CalixPrCN phase was characterized in terms of their surface coverage, hydrophobic selectivity, aromatic selectivity, shape selectivity, hydrogen bonding capacity, residue metal content, and silanol...
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Application Isssues of the Semi-Markov Reliability Model
PublikacjaPredicting the reliability of marine internal combustion engines, for instance, is of particular importance, as it makes it possible to predict their future reliability states based on the information on the past states. Correct reliability prediction is a complex process which consists in processing empirical results obtained from operating practice, complemented by analytical considerations. The process of technical state changes...
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Minimal double dominating sets in trees
PublikacjaWe provide an algorithm for listing all minimal double dominating sets of a tree of order $n$ in time $\mathcal{O}(1.3248^n)$. This implies that every tree has at most $1.3248^n$ minimal double dominating sets. We also show that this bound is tight.
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An algorithm for listing all minimal double dominating sets of a tree
PublikacjaWe provide an algorithm for listing all minimal double dominating sets of a tree of order $n$ in time $\mathcal{O}(1.3248^n)$. This implies that every tree has at most $1.3248^n$ minimal double dominating sets. We also show that this bound is tight.
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3-Monochloropropane-1,2-diol in Infant Foods and Human Breast Milk: Determination by GC-MS
Publikacja3-Monochloropropane-1,2-diol is one of the food borne contaminants called chloropropanols. Over the last decade plenty of analytical methods was developed in order to determine 3-monochloropropane-1,2-diol in its free and bound form in various foodstuffs with the use of GC-FID, GC-ECD, LC-TOFMS and finally GC-MS, which is now widely used in laboratories. The aim of this research was the determination of 3-monochloropropane--1,2-diol...
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The POCOBIO Database for Computed Scattering Cross-Sections for Positron Collisions with Biomolecular Systems
PublikacjaThe design of a database for positron interactions with biomolecular systems is outlined. The database contains only scattering cross sections, which are derived from theory. The data model is defined in a very flexible way, which facilitates the usage of weakly bound clusters of molecules and molecular systems with many tautomeric forms.
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Multi-state vibronic interactions in the fluorobenzene radical cation: The importance of quadratic coupling terms
PublikacjaThe multi-mode multi-state vibronic interactions in the set of X^2B_1 - D^2A_1 electronic states of the monofluoro benzene radical cation are investigated theoretically, based on a quadratic vibronic coupling approach. The underlying ionization potentials and coupling constants are obtained from ab initio coupled-cluster calculations. Previous investigations (relying on the linear coupling approach) are extended by including all...
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Production of singlet oxygen atoms by photodissociation of oxywater
PublikacjaQuantum chemical calculations are reported for the energies of the few lowest electronic singlet states of oxywater along dissociation of the oxygen-oxygen bond into water and singlet oxygen using multistate multireference second-order Møller–Plesset perturbation theory. We compute an energy of 21 kcal/mol to remove one oxygen atom in the lowest singlet state. The two lowest excited singlet states have vertical excitation energies...
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Korozja i zniszczenia kształtowników stalowych o przekrojach zamkniętych
PublikacjaW artykule przedstawiono spotykany na obiektach budowlanych problem rozwoju korozji na wewnętrznych powierzchniach kształtowników zamkniętych eksploatowanych w środowisku zewnętrznym. Zachodzące wewnętrzne procesy korozyjne oraz towarzyszące im siły niszczące w związku z zamarzającą wewnątrz profili wodą, powodują utratę nośności i obniżenie bezpieczeństwa eksploatacji, przez co przyczyniają się do powstawania stanów awaryjnych....
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CONSUMERS’ APPROACH TO THE CREDIBILITY OF THE INFLATION FORECASTS PUBLISHED BY CENTRAL BANKS: A NEW METHODOLOGICAL SOLUTION
PublikacjaModern monetary policy focuses on credibility and shaping inflation expectations. In keeping with the concept of inflation forecast targeting, the inflation forecasts published by central banks play a crucial role in the instrument rate decision-making process and may be treated as a specific intermediate target. This study proposes an inflation forecast credibility index, the scope of which is narrowed to non-specialists’ approach...
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Implementing Sustainable Development Goals with Digital Government – Aspiration-capacity gap
PublikacjaSustainable Development Goals (SDGs) represent a commitment by all United Nations Member States to pursue development efforts, including ending poverty and hunger, promoting well-being and education, reducing inequalities, fostering peace, and protecting the planet. Member States and their governments are supposed to take ownership of the SDGs, strengthen the implementation means, and improve public governance as both the means...
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Rotational Design Space Reduction for Cost-Efficient Multi-Objective Antenna Optimization
PublikacjaCost-efficient multi-objective design of antenna structures is presented. Our approach is based on design space reduction algorithm using auxiliary single-objective optimization runs and coordinate system rotation. The initial set of Pareto-optimal solutions is obtained by optimizing a response surface approximation model established in the reduced space using coarse-discretization EM simulation data. The optimization engine is...
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A remark on singular sets of vector bundle morphisms
PublikacjaIf characteristic classes for two vector bundles over the same base space do not coincide, then the bundles are not isomorphic. We give under rather common assumptions a lower bound on the topological dimension of the set of all points in the base over which a morphism between such bundles is not bijective. Moreover, we show that this set is topologically non-trivial.
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Sum-over-state expressions including second-order Herzberg–Teller effects for the calculation of absorption and resonance Raman intensities
PublikacjaThe sum-over-state expressions are derived to calculate the second-order Herzberg–Teller (HT) effects in absorption and resonance Raman spectroscopies. These effects depend on the second derivatives of the transition dipole moment with respect to the vibrational coordinates. The method is applied to the molecule of 1,3-butadiene using density functional theory calculations. It is found that the second-order HT effects are significant...
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An Approximation of the Zero Error Capacity by a Greedy Algorithm.
PublikacjaWe present a greedy algorithm that determines a lower bound on the zero error capacity. The algorithm has many new advantages, e.g., it does not store a whole product graph in a computer memory and it uses the so-called distributions in all dimensions to get a better approximation of the zero error capacity. We also show an additional application of our algorithm.
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An Approximation of the Zero Error Capacity by a Greedy Algorithm
PublikacjaWe present a greedy algorithm that determines a lower bound on the zero error capacity. The algorithm has many new advantages, e.g., it does not store a whole product graph in a computer memory and it uses the so-called distributions in all dimensions to get a better approximation of the zero error capacity. We also show an additional application of our algorithm.
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Optimizing FSO networks resilient to adverse weather conditions by means of enhanced uncertainty sets
PublikacjaThis work deals with dimensioning of wireless mesh networks (WMN) composed of FSO (free space optics) links. Although FSO links realize broadband transmission at low cost, their drawback is sensitivity to adverse weather conditions causing transmission degradation on multiple links. Hence, designing such FSO networks requires an optimization model to find the cheapest configuration of link capacities that will be able to carry...
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Affective reactions to playing digital games
PublikacjaThe paper presents a study of emotional states during a gameplay. An experiment of two-player Tetris game is reported, followed by the analysis of the results - self-reported emotional states as well as physiological signals measurements interpretation. The study reveals the diversity of emotional reactions and concludes, that a representative player's emotional model is hard to define. Instead, an adaptive approach to emotion...
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Generation of Optimal Process Plan Alternatives for ManufacturingMechanical Components
PublikacjaOmówiono aktualny stan wiedzy dotyczący wykorzystania systemów komputerowo wspomaganego projektowania procesów technologicznych - CAPP. Przedstawiono problemy związane z integracją systemów CAPP z systemami CAD. Omówiono założenia dla generowania optymalnych wariantów procesów wytwarzania z zastosowaniem modułów technologicznych tzw. features, wg metody gałęzi i ograniczceń (ang. branch-and-bound).
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The E-Cohomological Conley Index, Cup-Lengths and the Arnold Conjecture on T 2n
PublikacjaWe show that the E-cohomological Conley index, that was introduced by the first author recently, has a natural module structure. This yields a new cup-length and a lower bound for the number of critical points of functionals on Hilbert spaces. When applied to the setting of the Arnold conjecture, this paves the way to a short proof on tori, where it was first shown by C. Conley and E. Zehnder in 1983.
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Unconditional privacy over channels which cannot convey quantum information
PublikacjaQuantum cryptography enables one to verify that the state of the quantum system has not been tampered with and thus one can obtain privacy regardless of the power of the eavesdropper. All previous protocols relied on the ability to faithfully send quantum states or equivalently to share pure entanglement. Here we show this need not be the case-one can obtain verifiable privacy even through some channels which cannot be used to...