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Search results for: hartree-fock exchange
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Phosphate exchange across the sediment-water interface under oxic and hypoxic/anoxic conditions in the southern Baltic Sea
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Magnetic, Structural and Spectroscopic Properties of Iron(II)-Octacyanoniobate(IV) Crystalline Film Obtained by Ion-Exchange Synthesis
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Application of Multiplexed Replica Exchange Molecular Dynamics to the UNRES Force Field: Tests with α and α+β Proteins
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The impact of air humidity on the operation of proton exchange membrane fuel cells determined using dynamic electrochemical impedance spectroscopy
PublicationThis paper describes the changes in the fuel cell impedance across a range of current loads and humidity changes. The changes of each equivalent circuit parameters representing specific processes occurring in fuel cells, as a function of humidity and current changes, were determined. Within the combined scope of current and humidity, the optimal working conditions of the cells were determined, corresponding to the lowest impedance...
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Structural, thermal and energetic characteristics of synthetic active carbons prepared on the basis of ion-exchange resin Amberlite IRC 84
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ICT technologies and financial innovations: The case of exchange traded funds in Brazil, Japan, Mexico, South Korea and the United States
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Comparative Study on Effects of Thermal Gradient Direction on Heat Exchange between a Pure Fluid and a Nanofluid: Employing Finite Volume Method
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Ergodicity and model quality in template-restrained canonical and temperature/Hamiltonian replica exchange coarse-grained molecular dynamics simulations of proteins
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Protein structure prediction with the UNRES force-field using Replica-Exchange Monte Carlo-with-Minimization; Comparison with MCM, CSA, and CFMC
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Noncryogenic Synthesis of Functionalized 2-Methoxypyridines by Halogen-Magnesium Exchange Using Lithium Dibutyl(isopropyl)magnesate(1-) and Lithium Chloride
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Financial impact analysis of going public at the Warsaw Stock Exchange: Using Fuzzy Set Theory to understand behaviours of mature companies
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Origin of the ornamented bâton percé from the Gołębiewo site 47 as a trigger of discussion on long-distance exchange among Early Mesolithic communities of Central Poland and Northern Europe
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Magnetic Phase Transition and Exchange Bias in $$\hbox {Ni}_{45}\hbox {Co}_{5}\hbox {Mn}_{35.5}\hbox {In}_{14.5}$$ Ni 45 Co 5 Mn 35.5 In 14.5 Heusler Alloy
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Ab initio and density functional theory calculations of proton affinities for volatile organic compounds
PublicationThe Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets and the density function theory-B3LYP have been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for volatile organic compounds. Calculated values of proton affinities are compared with experimental data.
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Proton affinities of simple organic compounds
PublicationThe Restricted Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets has been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for small neutral and protonated alkanes, alcohols, acetic acid, methyl and ethyl acetate, acetone, and acetaldehyde. Calculated values of proton affinities are compared with experimental data.
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Aqueous Biphasic Systems Using Chiral Ionic Liquids for the Enantioseparation of Mandelic Acid Enantiomers
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The concept of intergenerational cooperation network - the transfer of knowledge and skills
PublicationThe aim of this article is to present the idea of networking with regard to the exchange of knowledge between generations.
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Joint experimental and theoretical study on electron scattering from titanium tetrachloride (TiCl4) molecule
PublicationAbsolute grand-total cross section for electron scattering from titanium tetrachloride, TiCl4, molecule was measured at electron-impact energies ranging from 0.3 to 300 eV, in the linear electron-transmission experiment. The elastic integral, differential, momentum transfer, and total ionization cross sections for TiCl4 molecule were also calculated for low and intermediate collisional energies at the level of various theories. The...
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Interaction with medical data using QR-codes
PublicationBar-codes and QR-codes (Quick Response ) are often used in healthcare. In this paper an application of QR-codes to exchange of laboratory results is presented. The secure data exchange is proposed between a laboratory and a patient and between a patient and Electronic Health Records. Advanced Encryption Standard was used to provide security of data encapsulated within a QR-code. The experimental setup, named labSeq is described....
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Simulation research on the tool cycle in automated manufacturing system at selected tool duplication levels
PublicationThe paper presents results of the research concerning impact of applied tool exchange rule on the efficiency of an automated manufacturing system. The research consider the tool duplication levels that constrain realisation of a manufacturing process. Presented study was based on the real industrial system data. The operating of the investigated system of manufacture, including tools necessary for its realisation, was modelled...
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KONCEPCJA WSPÓŁPRACY SYSTEMU STRUMIENIOWEJ TRANSMISJI DANYCH CZASU RZECZYWISTEGO STRADAR Z EUROPEJSKIM SYSTEMEM EUROSUR
PublicationPrzedstawiono koncepcję współpracy systemów STRADAR i EUROSUR, w celu wymiany informacji związanych z ochroną granic UE. Opisano cechy zrealizowanego demonstratora STRADAR i zasady komunikacji oraz bezpieczeństwa wymiany informacji w systemie EUROSUR. Opisano warianty wymiany infor-macji pomiędzy systemami STRADAR i EUROSUR, od najprostszych, możliwych do zastosowania w obecnej wersji STRADAR, do zautomatyzowanych, wymagających...
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Price convergence in the EU-an aggregate and disaggregate approach
PublicationThis article examines the price dispersion in the European Union (EU) over 15 years (1990-2005). An extensive overview of the literature offers inconclusive results with the half-lives of price shocks from 2.8 to 282 months. Until now, most of the empirical research has been either micro or macro based. In contrast, we conducted a complex analysis utilizing both aggregate and disaggregate price data. The macro approach is based...
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Preparation and characterisation of solution-cast Nafion membrane
PublicationNafion is a commercial name for a perfluorosulfonic polymer, which has been developed in 1962 by Dupont de Nemours. This polymer consists of a polytetrafluoroethylene backbone and regular spaced long perfluorovinyl ether pendant side chains terminated by a sulfonate ionic group. These sulfonate groups are responsible for cation-exchange properties of Nafion. Thanks to the ion-exchange properties, water permeability, good chemical,...
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Whirling system of water exchangein breeding pools
PublicationTo secure the proper conditions of life for sea mammals existing in closed systems one has to maintain the character of the breeding basins (i.e. shape, dimensions, facing of walls and bottom, quality and motion of water) as natural as possible. An appropriate system of water exchange plays a very important role here. A full renewal of water is time-consuming, expensive and troublesome, so can be made only periodically, and should...
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Comparison of Transmission Capacities of Two Regulation Systems: Lateral and in-phase Control Transformers
PublicationThis paper presents a comparison of regulation capabilities of lateral and in-phase control transformers in a selected node of a power system. Their regulation capabilities are presented, as well as cross-system exchange options.
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The Influence of Cooperation on the Operation of an MPC Controller Pair in a Nuclear Power Plant Turbine Generator Set
PublicationThe paper discusses the problem of cooperation between multiple model predictive control (MPC) systems. This approach aims at improving the control quality in electrical energy generation and forms the next step in a series of publications by the authors focusing on the optimization and control of electric power systems. Cooperation and cooperative object concepts in relation to a multi MPC system are defined and a cooperative control...
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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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Exploring Stock Traders’ Cognitive Biases: Research Design and Simulator Framework
PublicationCognitive bias is a phenomenon that has been extensively studied in stock trading and many other fields. This paper presents a framework for a Mobile Stock Trading Simulator (MSTS) that facilitates automatic investment in stocks with minimal human influence, by investigating the behavioral patterns and cognitive errors of stock market investors. The paper aims to determine whether investors’ investment strategies can be improved...
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Partition of friction heat between sliding semispaces due to adhesion-deformational heat generation
PublicationAnalytical expressions of heat-partition coefficient and contact temperatures for two sliding semispaces with account for adhesion-deformational heat generation and contact heat exchange have been obtained. The rate of deformational heat generation is assumed to decay exponentially with increase of distance from the interface. It has been shown that heat-generation configuration and the intensity of contact heat exchange have impact...
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Thermal treatment of montmorillonite modified with Cd[SC(NH2)2]42+ from two polymorphic salts
PublicationMontmorillonite(MMT)/CdS nanocomposites can be obtained using simple ionic exchange between Na(I)-MMT and Cd[SC(NH2)2]42+∙2NO3. The resulting products may be annealed to give (MMT)/CdS nanocomposites as it was proved by XRD analysis.
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The Prospects of Retail Payment Developments in the Metaverse
PublicationIn the age of technological development, rapid technological progress, and the metaverse development in which humans interact with each other and with the environment using virtual real-world metaphors, payment systems may also need to be re-considered. The study aims to find an answer to the question of what should be retail payments in the metaverse and to begin interdisciplinary discussions about...
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Dissemination.
PublicationArtykuł opisuje doświadczenia związane z realizacją projektu Leonardo da Vinci EMDEL European Model for Distance Education (2001-2005), w szczególności z działaniami dotyczącymi etapu partnerskiej wymiany kursów (sub-project "Exchange of products") oraz rozpowszechniania wyników projektu ("Dissemination").
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Smart Email - Almost an Agent Platform
PublicationNetwork organizations suffer today of information overload and strain that rise their operational costs. One of the reasons of that is the dominance of email messaging as the princi-pal means of document exchange between their workers. Proac-tive documents can rationalize these costs and augment email systems with a process view based on collaboration patterns.
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Przegląd rodzajów chiralnych faz stacjonarnych oraz możliwości ich zastosowań w chromatografii cieczowej
PublicationChromatograficzne rozdzielanie związków optycznie czynnych ma ogromne znaczenie nie tylko w przemyśle farmaceutycznym, ale i agrochemicznym, a także w badaniach naukowych różnego rodzaju. W niniejszym opracowaniu scharakteryzowano komercyjnie dostępne chiralne fazy stacjonarne na bazie, cyklodekstryn, polisacharydów, makrocyklicznych antybiotyków, eterów koronowych, a także fazy proteinowe, ligandowymienne, jonowymienne oraz fazy...
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Early warning models against bankruptcy risk for Central European and Latin American enterprises
PublicationThis article is devoted to the issue of forecasting the bankruptcy risk of enterprises in Latin America and Central Europe. The author has used statistical and soft computing methods to program the prediction models. It compares the effectiveness of twelve different early warningmodels for forecasting the bankruptcy risk of companies. In the research conducted, the author used data on 185 companies listed on the Warsaw Stock Exchange...
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Structural change of carbon supported Pt nanocatalyst subjected to a step-like potential cycling in PEM FC
PublicationIn this paper we present detailed X-ray absorption fine structure (XAFS), X-ray diffraction (XRD) and transmission electron microscopy (TEM) investigations of the changes in the local geometric and electronic structure of Pt nanoparticles used as a cathode catalyst in proton exchange membrane fuel cell (PEMFC), working under controlled potential cycling conditions.
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The Metal-Free Regioselective Deuteration of 2-Methylquinolin-8-ol and 2,5-Dimethylquinolin-8-ol, Spectroscopic and Computational Studies
PublicationAbstract: Aim and Background: Introducing deuterium to a molecule is of interest to a wide variety of research, including investigation of reaction mechanisms or kinetics, analysis of drug metabolism, structural elucidation of molecules, and syntheses of isotopically labeled materials used for NMR spectroscopy and medicinal research. Objective: The transition-metal-free regioselective deuteration of 2-methylquinolin-8-ol...
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Acetate-Induced Disassembly of Spherical Iron Oxide Nanoparticle Clusters into Monodispersed Core−Shell Structures upon Nanoemulsion Fusion
PublicationIt has been long known that the physical encapsulation of oleic acid-capped iron oxide nanoparticles (OA−IONPs) with the etyltrimethylammonium (CTA+) surfactant induces the formation of spherical iron oxide nanoparticle clusters (IONPCs). However, the behavior and functional properties of IONPCs in chemical reactions have been largely neglected and are still not well-understood. Herein, we report an unconventional ligand-exchange...
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Chapter 4. Electricity generation from glucose microbial fuel cell
PublicationThe microbial fuel cell was constructed to generate electricity with simultaneous digestion of a glucose fuel by a bacterial biofilm. The decomposition of glucose resulted in releasing of electrons to an anode and to production of some by-products, e.g. metane or organic acids. It was found that maximum electric power density strongly depended on the proton transport through the proton exchange membrane seperating the anolyte and...
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Theoretical and experimental study on scattering of low-energy electrons by dimethyl and diethyl ethers
PublicationWe report a joint theoretical and experimental investigation on low-energy electron scattering by dimethyl and diethyl ethers. The experimental elastic differential cross sections were measured at impact energies from 1 eV up to 30 eV and scattering angle range of 10◦ to 130◦. Theoretical elastic differential, integral and momentum-transfer cross sections are calculated at impact energies up to 30 eV, employing the Schwinger multichannel...
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Low-Power WSN System for Honey Bee Monitoring
PublicationThe paper presents a universal low-power system for biosensory data acquisition in scope of bees monitoring. We describe the architecture of the system, energy-saving components as well as we discuss the selection of used sensors. The work focuses on energy optimization in a scope of wireless communication. A custom protocol was implemented, which is the basis for presented energy-efficient devices. Data exchange process during...
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MORPHOLOGY OF BUILDING DEVELOPMENT AS AN ELEMENT OF URBAN VENTIALTION SYSTEM
PublicationProblems related to air quality in large urban agglomerations (e.g., high concentration of pollutants, the urban heat island phenomenon) make it necessary to take comprehensive measures to improve air exchange in urban areas.The article concerns the relationship between wind phenomena observable in cities and the geometrical features of building development. The knowledge on the subject is already well-founded and has been intensively...
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Electron Scattering from Methyl Formate (HCOOCH3): A Joint Theoretical and Experimental Study
PublicationElastic low-energy electron collisions with methyl formate have been studied theoretically at the level of various theories. The elastic integral cross section was calculated using Schwinger multichannel and R-matrix methods, in the static-exchange and static-exchange plus polarization levels of approximations for energies up to 15 eV. The absolute total cross section for electron scattering from methyl formate has been measured...
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Porównanie możliwości przesyłowych dwóch układów regulacyjnych: transformatorów z regulacją poprzeczną oraz transformatorów z regulacją wzdłużną
PublicationW artykule przedstawiono porównanie możliwości regulacyjnych transformatorów z regulacją poprzeczną oraz wzdłużną w wybranym węźle systemu elektroenergetycznego. Zaprezentowano możliwości regulacyjne tych układów oraz możliwości kształtowania wymiany międzysystemowej.
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Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory
PublicationWe present a comparison of methods for treating the electrostatic interactions of finite, isolated systems within periodic boundary conditions (PBCs), within density functional theory (DFT), with particular emphasis on linear-scaling (LS) DFT. Often, PBCs are not physically realistic but are an unavoidable consequence of the choice of basis set and the efficacy of using Fourier transforms to compute the Hartree potential. In such...
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Parallel immune system for graph coloring
PublicationThis paper presents a parallel artificial immune system designed forgraph coloring. The algorithm is based on the clonal selection principle. Each processor operates on its own pool of antibodies and amigration mechanism is used to allow processors to exchange information. Experimental results show that migration improves the performance of the algorithm. The experiments were performed using a high performance cluster on a set...
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A new construction of shell-and-tube heat exchanger with impinging jets and minichannels technologies for heat recovery from gases – experimental analysis
PublicationA dynamic development of technologies allowing waste heat utilization is observed in a correspondence with a pro-ecological approach of the zero waste idea. Such approach becomes the most demanding in the area of low-temperature was heat sources, especially gaseous media. Till now, they were usually not utilized due to unfavorable thermal conditions and high costs. Therefore, the zero waste approach directs research on techniques...
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Low energy elastic scattering of electrons from hexafluoropropene (C3F6)
PublicationWe present cross sections from a joint experimental and theoretical study on elastic electron scattering from hexafluoropropene (C3F6) in the gas phase. The experimental results, using low energy electron spectroscopy, were obtained at incident electron energies of 0.5, 1, 1.5, 2, 3, 4, 5, 6, 10, 12, 15 and 20 eV, for scattering angles ranging from 10°to 130°. The theoretical method used in the computation of the integral, momentum...
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MSRL and the Real-Life Processes of Capturing and Implementing the "Urban Innovation"
PublicationResult of the MSRL workshop, five research projects, reflect on a broader process of exchange of the ideas between the cities, that is occurring in the real life and became one of the driving factors of the urban development nowadays. The objective of the MSRL research - concepts, which help to advance the development of the cities, support the improvement of the quality of urban environment or meet the future challenges, can be...
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For Your Eyes Only – Biometric Protection of PDF Documents
PublicationThe paper introduces a concept of a digital document content encryption/decryption with facial biometric data coming from a legitimate user. Access to the document content is simple and straightforward, especially during collaborative work with mobile devices equipped with cameras. Various contexts of document exchange are presented with regard to the next generation pro-active digital documents proposed by authors. An important...