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Wyniki wyszukiwania dla: 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
PublikacjaWe 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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Scoring ofsolventsusedinanalyticallaboratoriesbytheirtoxicological and exposurehazards
PublikacjaGreen analyticalchemistry,althoughawellrecognisedconcept,stilllacksreliableenvironmentalimpact assessment procedures.Thisarticledescribesscoringofsolvents,frequentlyusedinanalyticallabora- tories, withCHEMS-1model.Themodelusestoxicologicalandexposuredatatocalculatehazardvalues relatedtotheutilisationofsolvents. The originalmodelwasmodified toincorporatehazardsrelatedtothevolatilityofchemicals.The scoring ofhazardvaluesshowedthatpolarsolventsarelesshazardous.Thescoringresultswereapplied to...
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The Mediation Function of Job Satisfaction's between Organizational Culture Dimensions and Knowledge Sharing
PublikacjaIt 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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Linear-scaling calculation of Hartree-Fock exchange energy with Non-orthogonal Generalised Wannier Functions
PublikacjaWe 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
PublikacjaThis 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
PublikacjaCredit 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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The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study
PublikacjaWe 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...