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Search results for: STAKEHOLDER THEORY
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An Assessment of RASSCF and TDDFT Energies and Gradients on an Organic Donor−Acceptor Dye Assisted by Resonance Raman Spectroscopy
PublicationThe 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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Graphs with equal domination and 2-distance domination numbers
PublicationW publikacji scharakteryzowane są wszystkie te drzewa i grafy jednocykliczne, w których liczba dominowania oraz liczba 2-dominowania na odległość są sobie równe.
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Non-quadratic quality criteria in parameter estimation of continuous-time models
PublicationW pracy wykorzystuje się procedury estymacji parametrycznej do identyfikacji modeli z czasem ciągłym. Rozważane algorytmy minimalizują wskaźnik jakości w postaci sumy lub całki wartości bezwzględnej błędu predykcji. Zastosowanie techniki zmiennych instrumentalnych umożliwia ponadto znaczące polepszenie dokładności ocen parametrów, a wprowadzony do w procedur estymacji mechanizm ważenia błędów predykcji pozwala identyfikować modele...
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On quasi-compact Markov nets
PublicationAnalizuje się strukturę ergodyczną netów Markowa. W szczególności podano charakteryzację ściśle ergodycznych minimalnych (L-R) netów markowskich na zwartej przestrzeni fazowej. Uzyskano warunki równoważne quasi-zwartości (L-R) netów Markowa, rozszerzając tzw. ergodyczne twierdzenie Lotz'a.
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Theoretical Assessment of Excited State Gradients and Resonance Raman Intensities for the Azobenzene Molecule
PublicationThe 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
PublicationIn 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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Parity vertex colouring of graphs
PublicationA parity path in a vertex colouring of a graph is a path along which each colour is used an even number of times. Let Xp(G) be the least number of colours in a proper vertex colouring of G having no parity path. It is proved that for any graph G we have the following tight bounds X(G) <= Xp(G) <=|V(G)|− a(G)+1, where X(G) and a(G) are the chromatic number and the independence number of G, respectively. The bounds are improved for...
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The complexity of node blocking for dags
PublicationRozważamy 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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A few steps more towards NPT bound entanglement
PublicationIn this paper, existence of bound entangled states with nonpositive partial transpose (NPT) is considered. As one knows, existence of such states would in particular imply nonadditivity of distillable entanglement. Moreover, it would rule out a simple mathematical description of the set of distillable states. The particular state, known to be 1-copy nondistillable and supposed to be bound entangled, is considered. The problem of...
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Positive solutions of one-dimensional p-Laplacian boundary value problems for fourth-order differential equations with deviating arguments
PublicationPraca 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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Periodic Points for Sphere Maps Preserving MonopoleFoliations
PublicationLet 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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T-colorings, divisibility and circular chromatic number
PublicationLet T be a T-set, i.e., a finite set of nonnegative integers satisfying 0 ∈ T, and G be a graph. In the paper we study relations between the T-edge spans espT (G) and espd⊙T (G), where d is a positive integer and d ⊙ T = {0 ≤ t ≤ d (max T + 1): d |t ⇒ t/d ∈ T} . We show that espd⊙T (G) = d espT (G) − r, where r, 0 ≤ r ≤ d − 1, is an integer that depends on T and G. Next we focus on the case T = {0} and show that espd⊙{0} (G) =...
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Convex universal fixers
PublicationPraca dotyczy dominowania wypukłego w grafach pryzmowych.
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Efficient parallel implementation of crowd simulation using a hybrid CPU+GPU high performance computing system
PublicationIn 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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Graph classes generated by Mycielskians
PublicationIn this paper we use the classical notion of weak Mycielskian M'(G) of a graph G and the following sequence: M'_{0}(G) =G, M'_{1}(G)=M'(G), and M'_{n}(G)=M'(M'_{n−1}(G)), to show that if G is a complete graph oforder p, then the above sequence is a generator of the class of p-colorable graphs. Similarly, using Mycielskian M(G) we show that analogously defined sequence is a generator of the class consisting of graphs for which the...
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Distortion in the group of circle homeomorphisms
PublicationLet 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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The Maslov index and the spectral flow—revisited
PublicationWe give an elementary proof of a celebrated theorem of Cappell, Lee and Miller which relates the Maslov index of a pair of paths of Lagrangian subspaces to the spectral flow of an associated path of self-adjoint first-order operators. We particularly pay attention to the continuity of the latter path of operators, where we consider the gap-metric on the set of all closed operators on a Hilbert space. Finally, we obtain from Cappell,...
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A note on polynomial algorithm for cost coloring of bipartite graphs with Δ ≤ 4
PublicationIn the note we consider vertex coloring of a graph in which each color has an associated cost which is incurred each time the color is assigned to a vertex. The cost of coloring is the sum of costs incurred at each vertex. We show that the minimum cost coloring problem for n-vertex bipartite graph of degree ∆≤4 can be solved in O(n^2) time. This extends Jansen’s result [K.Jansen,The optimum cost chromatic partition problem, in:...
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Block graphs with large paired domination multisubdivision number
PublicationThe paired domination multisubdivision number of a nonempty graph G, denoted by msdpr(G), is the smallest positive integer k such that there exists an edge which must be subdivided k times to increase the paired domination number of G. It is known that msdpr(G) ≤ 4 for all graphs G. We characterize block graphs with msdpr(G) = 4.
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On the Characteristic Graph of a Discrete Symmetric Channel
PublicationWe present some characterizations of characteristic graphs of row and/or column symmetric channels. We also give a polynomial-time algorithm that decides whether there exists a discrete symmetric channel whose characteristic graph is equal to a given input graph. In addition, we show several applications of our results.
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Types of Markov Fields and Tilings
PublicationThe method of types is one of the most popular techniques in information theory and combinatorics. However, thus far the method has been mostly applied to one-dimensional Markov processes, and it has not been thoroughly studied for general Markov fields. Markov fields over a finite alphabet of size m ≥ 2 can be viewed as models for multi-dimensional systems with local interactions. The locality of these interactions is represented...
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Amplifying the Randomness of Weak Sources Correlated With Devices
PublicationThe 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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Interval incidence coloring of subcubic graphs
PublicationIn this paper we study the problem of interval incidence coloring of subcubic graphs. In [14] the authors proved that the interval incidence 4-coloring problem is polynomially solvable and the interval incidence 5-coloring problem is N P-complete, and they asked if χii(G) ≤ 2∆(G) holds for an arbitrary graph G. In this paper, we prove that an interval incidence 6-coloring always exists for any subcubic graph G with ∆(G) = 3.
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Keep It Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS
PublicationWe 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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DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution
PublicationThe solution of the Poisson equation is a crucial step in electronic structure calculations, yielding the electrostatic potential -- a key component of the quantum mechanical Hamiltonian. In recent decades, theoretical advances and increases in computer performance have made it possible to simulate the electronic structure of extended systems in complex environments. This requires the solution of more complicated variants of the...
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Domination subdivision and domination multisubdivision numbers of graphs
PublicationThe domination subdivision number sd(G) of a graph G is the minimum number of edges that must be subdivided (where an edge can be subdivided at most once) in order to increase the domination number of G. It has been shown [10] that sd(T)<=3 for any tree T. We prove that the decision problem of the domination subdivision number is NP-complete even for bipartite graphs. For this reason we define the domination multisubdivision number...
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Invariant Measures for Uncountable Random Interval Homeomorphisms
PublicationA 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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Wydajność jako czynnik sukcesu przedsiębiorstwa wykorzystującego metodologię TOC na przykładzie zakładu produkującego beton komórkowy
PublicationAutorka 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
PublicationThe 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
PublicationA 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
PublicationThe 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
PublicationW 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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Reply to Maarit Johnson's Letter to the Editor
PublicationWe 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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A study on transverse shear correction for laminated sandwich panels
PublicationThe 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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On the Bending of Multilayered Plates Considering Surface Viscoelasticity
PublicationWe 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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Waves Along Fractal Coastlines: From Fractal Arithmetic to Wave Equations
PublicationBeginning 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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Problemy ukrytych aportów w spółkach publicznych
PublicationTransakcje z samym sobą należą do typowych zachowań dominującego akcjonariusza nadużywającego swojej pozycji w spółce publicznej. W artykule omówiono ukryte aporty, które są efektem tego typu zachowań. Wskazano, czym różnią się ukryte aporty od prawidłowo wnoszonych aportów i jakie są negatywne konsekwencje tych pierwszych. W rozważaniach uwzględniono aspekty prawne tego zjawiska. Opisane zostały przypadki obchodzenia przepisów...
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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
PublicationElectric 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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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
PublicationIn 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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Cognitive motivations and foundations for building intelligent decision-making systems
PublicationConcepts 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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Mechanical analysis of eccentric defected bilayer graphene sheets considering the van der Waals force
PublicationIn 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
PublicationFew 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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Robust four-node elements based on Hu–Washizu principle for nonlinear analysis of Cosserat shells
PublicationMixed 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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A comparative analysis of methods and tools for low impact development (LID) site selection
PublicationThe site selection for Low Impact Development (LID) practices is a significant process. It affects the effectiveness of LID in controlling stormwater surface runoff, volume, flow rate, and infiltration. This research paper presents a comprehensive review of various methods used for LID site selection. It starts by introducing different methods and tools. Three main methods: index-based methods, GIS-based multi-criteria decision...
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Open Strategy for Digital Business. Managing in ICT-Driven Environments
PublicationThis book offers the reader a novel perspective on how digital contexts and open strategy approaches – the act of opening up strategic initiatives beyond company managers to involve front-line employees, stakeholders, and entrepreneurs – are related. Going beyond the claim that digital media drives open strategy by containing a detailed analyses of the interrelations between the two, the authors examine how ICT have diffused globally...
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Applying a Mesoscopic Transport Model to Analyse the Effects of Urban Freight Regulatory Measures on Transport Emissions—An Assessment
PublicationSustainable urban freight management is a growing challenge for local authorities due to social pressures and increasingly more stringent environmental protection requirements. Freight and its adverse impacts, which include emissions and noise, considerably influence the urban environment. This calls for a reliable assessment of what can be done to improve urban freight and meet stakeholders’ requirements. While changes in a transport...
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How to achieve sustainability?-Employee's point of view on company's culture and CSR practice
PublicationThe people are the company. This study aims to examine the structure of relationships between company culture, performance, corporate social responsibility (CSR), and reputation, as seen from the employee's perspective, to determine which company culture factors most influence CSR practice and, as a result, sustain a company's development and improve its performance. To accomplish this goal, we conducted a survey among employees...
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Buenos Aires – Toward Comprehensive Development and Sustainable Mobility
PublicationThis paper is introducing Buenos Aires’ achievements and challenges in implementing comprehensive development and integrating efficient and sustainable transport system within its urban structure. There are several important steps in this process starting from urban regeneration of Puerto Madero, the introduction and then implementation of a strategic plan Modelo territorial (2010) and of Buenos Aires' Plan de Movilidad Sustentable...
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Gender, education and motivation of onwers of small firms and their growth
PublicationAlmost 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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Experimental Extraction of Secure Correlations from a Noisy Private State
PublicationWe 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...