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Search results for: scoring functions
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Non-disjoint functional decomposition of index generation functions
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The ONETEP linear-scaling density functional theory program
PublicationWe present an overview of the ONETEP program for linear-scaling density functional theory (DFT) calculations with large basis set (planewave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the...
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The Mediation Function of Job Satisfaction's between Organizational Culture Dimensions and Knowledge Sharing
PublicationIt is commonly acknowledged that organizational culture is a valuable element of intellectual capital and as a hidden source of competitive advantage can considerably affect the achieving of strategic business goals. The axiological dimension of organizational culture is mostly identified with a set of shared assumptions and values, while work practices mainly define its behavioral dimension. Both these dimensions influence, among...
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Scoring ofsolventsusedinanalyticallaboratoriesbytheirtoxicological and exposurehazards
PublicationGreen analyticalchemistry,althoughawellrecognisedconcept,stilllacksreliableenvironmentalimpact assessment procedures.Thisarticledescribesscoringofsolvents,frequentlyusedinanalyticallabora- tories, withCHEMS-1model.Themodelusestoxicologicalandexposuredatatocalculatehazardvalues relatedtotheutilisationofsolvents. The originalmodelwasmodified toincorporatehazardsrelatedtothevolatilityofchemicals.The scoring ofhazardvaluesshowedthatpolarsolventsarelesshazardous.Thescoringresultswereapplied to...
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Linear-scaling calculation of Hartree-Fock exchange energy with Non-orthogonal Generalised Wannier Functions
PublicationWe present a method for the calculation of four-centre two-electron repulsion integrals in terms of localised non-orthogonal generalised Wannier functions (NGWFs). Our method has been imple- mented in the ONETEP program and is used to compute the Hartree-Fock exchange energy component of Hartree-Fock and Density Functional Theory (DFT) calculations with hybrid exchange-correlation functionals. As the NGWFs are optimised in situ...
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Experimental research on evolutionary path planning algorithm with fitness function scaling for collision scenarios
PublicationThis article presents typical ship collision scenarios, simulated using the evolutionary path planning system and analyses the impact of the fitness function scaling on the quality of the solution. The function scaling decreases the selective pressure, which facilitates leaving the local optimum in the calculation process and further exploration of the solution space. The performed investigations have proved that the use of scaling...
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Application of Graph Theory Algorithms in Non-disjoint Functional Decomposition of Specific Boolean Functions
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Study of the transport properties of a molecular junction as a function of the distance between the leads
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Economics of credit scoring management
PublicationCredit scoring models constitute an inevitable element of modern risk and profitability management in retail financial lending institutions. Quality,or separation power of a credit scoring model is usually assessed with the Gini coefficient. Generally, the higher Gini coefficient the better, as in this way a bank can increase number of good customers and/or reject more bad applicants. In...
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Food & Function
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The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study
PublicationWe report a linear-scaling density functional theory (DFT) study of the structure, wall-polarization absolute band-alignment and optical absorption of several, recently synthesized, open-ended imogolite (Imo) nanotubes (NTs), namely single-walled (SW) aluminosilicate (AlSi), SW aluminogermanate (AlGe), SW methylated aluminosilicate (AlSi-Me), and double-walled (DW) AlGe NTs. Simulations with three different semi-local and dispersion-corrected...
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Function
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GTR/NBR/Silica Composites Performance Properties as a Function of Curing System: Sulfur versus Peroxides
PublicationIn this work, conventional sulfur and two types of organic peroxides (dicumyl peroxide (DCP) and di-(2-tert-butyl-peroxyisopropyl)-benzene (BIB)) curing systems were used to investigate the possibility for tailoring of the performance properties of GTR/NBR blends reinforced with a variable content of highly dispersive silica (0–30 phr). The curing characteristics, static mechanical and acoustical properties, swelling behavior,...
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Functions of Language
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A note on the Morse homology for a class of functionals in Banach spaces involving the 2p-area functional
PublicationIn this paper we show how to construct Morse homology for an explicit class of functionals involving the 2p-area functional. The natural domain of definition of such functionals is the Banach space W_0^{1,2p}(\Omega), where p > n/2 and \Omega \subet R^n is a bounded domain with sufficiently smooth boundary. As W_0^{1,2p}(\Omega) is not isomorphic to its dual space,critical points of such functionals cannot be non-degenerate...
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INTEGRAL TRANSFORMS AND SPECIAL FUNCTIONS
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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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How to model ROC curves - a credit scoring perspective
PublicationROC curves, which derive from signal detection theory, are widely used to assess binary classifiers in various domains. The AUROC (area under the ROC curve) ratio or its transformations (the Gini coefficient) belong to the most widely used synthetic measures of the separation power of classification models, such as medical diagnostic tests or credit scoring. Frequently a need arises to model an ROC curve. In the biostatistical...
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The shape of an ROC curve in the evaluation of credit scoring models
PublicationThe AUC, i.e. the area under the receiver operating characteristic (ROC) curve, or its scaled version, the Gini coefficient, are the standard measures of the discriminatory power of credit scoring. Using binormal ROC curve models, we show how the shape of the curves affects the economic benefits of using scoring models with the same AUC. Based on the results, we propose that the shape parameter of the fitted ROC curve is reported...
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PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
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Duration of disability, functional independence, coping styles and the quality of life in patients with spinal cord injury – Pilot study
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TECHNICAL SOARING
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Behavioral and Brain Functions
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Risk Scoring Models for Trade Credit in Small and Medium Enterprises
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Storing energy from renewable sources
PublicationOmówiono metody, urządzenia i sposoby magazynowania energii mechanicznej, elektrycznej, cieplnej i chemicznej z uwzględnieniem energii ze źródeł odnawialnych.
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Composites in energy storing prosthetic feet
PublicationComposites reinforced with carbon and glass fibers have become the commonly used material in the production of energy storing prosthetic feet (ESPF/elastic feet prostheses). Their properties ensure a stable and light structure that allows for accumulation, storage and release of energy during walking, thus ensuring an increase in gait efficiency. Depending on the modification of the composite in terms of fiber selection, their...
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Massively parallel linear-scaling Hartree–Fock exchange and hybrid exchange–correlation functionals with plane wave basis set accuracy
PublicationWe extend our linear-scaling approach for the calculation of Hartree–Fock exchange energy using localized in situ optimized orbitals [Dziedzic et al., J. Chem. Phys. 139, 214103 (2013)] to leverage massive parallelism. Our approach has been implemented in the ONETEP (Order-N Electronic Total Energy Package) density functional theory framework, which employs a basis of non-orthogonal generalized Wannier functions (NGWFs) to achieve...
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REACTIVE & FUNCTIONAL POLYMERS
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Principles of smoking
PublicationTreatment of a large variety of foods with wood smoke has been practiced for centuries—predominantlymeats, poultry, and fish, but also scallops, cheeses, prunes, paprika, and themalt used to produce whiskey and some sorts of beer.The process usually includes salting and partial drying; it may also be coupled with heating. The aim is to increase the shelf life of the products, prevent food poisoning, and add a desirable smoky flavor....
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Smoking: Traditional
PublicationSmoking, drying, and salting belong to the oldest methods of food preservation. Meat hung by the fire was preserved by a combination of drying and smoking. Often the raw material was first pickled in brine. In different regions of the world various procedures have been developed, best suited for treating meats and fish for specific purposes. Smoking extended the shelf life and imparted very desirable, new sensory properties to...
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Scaling of numbers in residue arithmetic with the flexible selection of scaling factor
PublicationA scaling technique of numbers in resudue arithmetic with the flexible selection of the scaling factor is presented. The required scaling factor can be selected from the set of moduli products of the Residue Number System (RNS) base. By permutation of moduli of the number system base it is possible to create many auxilliary Mixed-Radix Systems associated with the given RNS with respect to the base, but they have different sets...
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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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Supramolecular junctions of the PDA tetramers
Open Research DataIn this dataset, a set of polydopamine (PDA) supramolecular junctions with linear and cyclic tetramers in different oxidation states (indolequinone , IQ or dihydroxyindole, DHI) in the scattering region are investigated. Electronic structure of the supramolecular junction with cyclic and linear PDA tetramers, including Electron density maps for the...
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Storing Matter’technique in SIMS depth profile analysis
PublicationSecondary ion mass spectrometry (SIMS) is a very useful technique for the analysis of layered systems. It is based on the primary ion beam sputtering of solids and mass analysis of the emitted secondary ions. A main limitation of this technique results from the direct quantitative analysis, since the ionization efficiency of a given atom is highly influenced by the neighbouring atoms at the surface. This phenomenon is known as...
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The cytokine profile of mature milk from smoking and non-smoking mothers
PublicationZweryfikowano wpływ palenia kobiet na poziom cytokin (IL-1α, IL-1β, IL-6, IL-8, IL-10 i TNF-α) w mleku ludzkim w 30-32 dni po porodzie. Badana grupa składała się z 24 kobiet po porodzie, które deklarowały palenie więcej niż pięciu papierosów dziennie. Grupę kontrolną stanowiło 45 niepalących kobiet. W porównaniu do kobiet niepalących w mleku kobiet palących stwierdzono znacznie wyższe stężenia cytokiny IL-1α (P = 0,04). Nie stwierdzono...
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Smoking and cardiovascular risk
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Mortality After Traumatic Brain Injury in Elderly Patients: A New Scoring System
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Melatonin in the skin: synthesis, metabolism and functions
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Offsetting, relations, and blending with perturbation functions
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Macroeconomic functions of the Russian stock market
PublicationThe purpose of this article is to present the structure of the stock market in the Russian Federation and the significance of this part of national financial system for the whole economy, particularly the degree of main macroeconomic functions fulfillment. First part of the text includes an overview of the main theoretical concepts linked with the stock market roles as well as a brief description of results of selected studies...
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SELECTION OF DIAGNOSTIC FUNCTIONS IN A WHEELED TRACTOR
PublicationIn a classical approach to damage diagnosis, the technical condition of an analyzed machine is identified based on the measured symptoms, such as performance, thermal state or vibration parameters. In wheeled tractor the fundamental importance has monitoring and diagnostics during exploitation concerning technical inspection and fault element localizations. The main functions of a diagnostic system are: monitoring tractor components...
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MESOSCALE FUNCTIONS OF GPS SLANT DELAY
PublicationThe paper presents a computer module for GPS slant delay determination using data from COAMPS (Coupled Ocean/Atmosphere Mesoscale Prediction System) mesoscale non-hydrostatic model of the atmosphere which is run on IA64 Feniks computer cluster in the Department of Civil Engineering and Geodesy of the Military University of Technology. The slant delay is the result of integrating the ray (eikonal) equation for the spatial function...
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Frequency Response Functions for Sandvik CoroBore 825 XL boring tool, 733 mm
Open Research DataFrequency Response Functions (FRF) obtained for Sandvik CoroBore® 825 XL mounted at WHN 13-15 TOS VARNSDORF CNC machine at the minimum extension of the spindle adaptor. Tool set to bore a hole with a diameter 733mm
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The role of environmental optimization for storing bulls’ sperm cells
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Systems for storing and reducing energy consumption in residential buildings
PublicationW pracy przeprowadzany został przegląd różnych koncepcji magazynów energii cieplnej zintegrowanych z budynkiem mieszkalnym. Przedstawione zostały warianty różniące się między sobą pod względem kształtu, rozmiaru, wypełnienia, sposobu instalacji itp. Opisany został sposób zintegrowania systemów magazynujących z odnawialnymi źródłami energii. Następnie wskazane zostały inne rozwiązania projektowe umożliwiające redukcję zapotrzebowania...
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Journal of Inequalities and Special Functions
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ADVANCED FUNCTIONAL MATERIALS
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Functional Materials Letters
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Journal of Functional Foods
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Functional Materials
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