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Search results for: HOPF THEOREM
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Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
PublicationIterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using...
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Systems of General Grants for Local Governments in Selected EU Countries Against the Background of the General Theory of Fiscal Policy
PublicationFiscal policy, including its expenditure aspect, is often discussed and analysed from a variety of angles in the literature on public finances, undoubtedly due to the major importance of this topic. However, not all areas of the expenditure part of fiscal policy have been subjected to in-depth analysis. One of the less discussed tools of fiscal policy consists of general purpose transfers, which are a certain type of expenditure...
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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
PublicationIn drug optimization calculations, the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method can be used to compute free energies of binding of ligands to proteins. The method involves the evaluation of the energy of configurations in an implicit solvent model. One source of errors is the force field used, which can potentially lead to large errors due to the restrictions in accuracy imposed by its empirical nature....
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Nonlocal three-dimensional theory of elasticity for buckling behavior of functionally graded porous nanoplates using volume integrals
PublicationIn this paper, the buckling of rectangular functionally graded (FG) porous nanoplates based on threedimensional elasticity is investigated. Since, similar researches have been done in two-dimensional analyses in which only large deflections with constant thickness were studied by using various plate theories; therefore, discussion of large deformations and change in thickness of plates after deflection in this study is examined....
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Dynamic modeling of non-cylindrical curved viscoelastic single-walled carbon nanotubes based on the second gradient theory
PublicationThis paper is devoted to the theoretical study of the dynamic response of non-cylindrical curved viscoelastic single-walled carbon nanotubes (SWCNTs). The curved nanotubes are largely used in many engineering applications, but it is challenging in understanding mechanically the dynamic response of these curved SWCNTs when considering the influences of the material viscosity. The viscoelastic damping effect on the dynamic response...
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Shannon Capacity and Ramsey Numbers
PublicationRamsey-type theorems are strongly related to some results from information theory. In this paper we present these relations.
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Nilpotent singularities and chaos: Tritrophic food chains
PublicationLocal bifurcation theory is used to prove the existence of chaotic dynamics in two well-known models of tritrophic food chains. To the best of our knowledge, the simplest technique to guarantee the emergence of strange attractors in a given family of vector fields consists of finding a 3-dimensional nilpotent singularity of codimension 3 and verifying some generic algebraic conditions. We provide the essential background regarding...
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4-Node combined shell element with semi-EAS-ANS strain interpolationsin 6-parameter shell theories with drilling degrees of freedom
PublicationW pracy sformułowano 4-węzłowy powłokowy element skończony klasy C0, w ramach nieliniowej 6-parametrowej teorii powłok. W celu uniknięcia zjawiska blokady (locking effect) wykorzystano technikę EAS do niesymetrycznych odkształceń membranowych i ANS do odkształceń poprzecznych.Przedstawiono przykłady potwierdzające poprawność sformułowania.
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Sense of safety and opinions about COVID-19 vaccinations in Polish school teachers: The role of conspiracy theories belief and fear of COVID-19
PublicationThe co-occurrence of COVID-19 conspiracy theories (CCT) and fear of the coronavirus (FCV) can be linked to how safe people feel and how much they endorse vaccinations. School teachers were one of the vaccination priority groups in Poland. We conducted three cross-sectional studies (N1 = 1006; N2 = 1689; N3 = 627) to find out the potential interactive effects of CCT belief and FCV in predicting sense of safety (SoS; Studies 1-3),...
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Impact of the Manufacturing Sector on the Export Competitiveness of European Countries – a Spatial Panel Analysis
PublicationThe purpose of this paper is to determine how changes in the export competitiveness of the EU economy (measured by exports and net exports) depend on changes in the competitiveness of processing industries, on the basis of manufacturing data from 19 EU countries over years 1995-2009 and using a spatial panel data model. The determinants of export competitiveness are selected in the light of predictions from international trade...
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Ilościowy opis zagadnień inzynierii środowiska - teoria i praktyka = Quantitative description of environental engineering probles- theory and practice
PublicationOmówiono funkcjonalna strukturę metod obliczeniowych, stosowanych w inzynierii środowiska, w szczególności podczas projektowania obiektów technicznych. Zwrócono uwagę na charakterystykę kryteriów projektowych. Przedstawiono trzy przykłady problemów praktycznych, wskazując na błędy, popełnione podczas ich rozwiązywania.
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Modelling of in-plane wave propagation in a plate using spectral element method and Kane–Mindlin theory with application to damage detection
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Finite elements based on a first-order shear deformation moderate rotation shell theory with applications to the analysis of composite structures
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Multiple reference frame theory in the synchronous generator model considering harmonic distortions caused by nonuniform pole shoe saturation
PublicationThe paper describes a synchronous generator model developed based on the multiple reference frame theory. The main physical phenomena included in the model are the machine armature non-sinusoidal voltage waveform and the influence of armature current in load conditions on the armature voltage waveform higher harmonic components. The modified multiple reference frame theory model is proposed. In this modified theory model the field...
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The role of Herzberg-Teller effects on the resonance Raman spectrum of trans-porphycene investigated by time dependent density functional theory.
PublicationThe S1 excited state properties as well as the associated absorption and resonance Raman (RR) spectra of trans-porphycene are investigated by means of time dependent density functional theory calculations. The relative magnitude of the Franck-Condon (FC) contribution and of the Herzberg-Teller (HT) effects is evaluated for both the absorption and RR intensities. The accuracy of the calculated spectra is assessed by employing different...
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Modelling of in-plane wave propagation in a plate using spectral element method and Kane-Mindlin theory with application to damage detection
PublicationThis paper presents results of experimental and numerical analyses of in-plane waves propagatingin a 5 mm-thick steel plate in the frequency range of 120-300 kHz. For such a thickness/frequency ratio,extensional waves reveal dispersive character. To model in-plane wave propagation taking into account thethickness-stretch effect, a novel 2D spectral element, based on the Kane-Mindlin theory, was formulated. Anapplication of in-plane...
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Geometrically nonlinear FEM analysis of FGM shells based on neutral physical surface approach in 6-parameter shell theory
PublicationThe paper presents the formulation of the elastic constitutive law for functionally graded materials (FGM) on the grounds of nonlinear 6-parameter shell theory with the 6th parameter being the drilling degree of freedom. The material law is derived by through-the-thickness integration of the Cosserat plane stress equations. The constitutive equations are formulated with respect to the neutral physical surface. The influence of...
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Geometrically nonlinear FEM analysis of 6-parameter resultant shell theory based on 2-D Cosserat constitutive model
PublicationWe develop the elastic constitutive law for the resultant statically and kinematically exact, nonlinear, 6-parameter shell theory. The Cosserat plane stress equations are integrated through-the- thickness under assumption of the Reissner-Mindlin kinematics. The resulting constitutive equations for stress resultant and couple resultants are expressed in terms of two micropolar constants: the micropolar modulus Gc and the micropolar...
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Application of theory of semi-Markov processes to determining distribution of probabilistic process of marine accidents resulting from colission of ships
PublicationIn this paper is presented possible application of the theory of semi-Markov processes to elaborating an eight-state model of the process of occurrence of serviceability state and unserviceability states of sea-going ships making critical manoeuvres during their entering and leaving the ports. In the analysis it was taken into account that sea-going ships are in service for a very long time t (t → ∞). The model was elaborated to...
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Dynamic analysis of the impact of the wind spectrum according to the theory of Davenport for lightweight structures of the roof in sports hall Czyzyna in Cracow.
PublicationThe main aim of this analysis is to characterize numerical simulations connected with modeling dynamic influence of wind on the lightweight structures of the roof in sports hall – “Czyżyna”. This hall is built in Cracow. The article also involves the proposals of the solutions connected with dynamic influence of the wind – Davenport’s method has been used. These proposals have not been taken into consideration at the detailed engineering...
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Bending analysis of functionally graded nanoplates based on a higher-order shear deformation theory using dynamic relaxation method
PublicationIn this paper, bending analysis of rectangular functionally graded (FG) nanoplates under a uniform transverse load has been considered based on the modified couple stress theory. Using Hamilton’s principle, governing equations are derived based on a higher-order shear deformation theory (HSDT). The set of coupled equations are solved using the dynamic relaxation (DR) method combined with finite difference (FD) discretization technique...
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Fatigue life prediction of notched components under size effect using strain energy reformulated critical distance theory
PublicationNotch and size effects show significant impact on the fatigue performance of engineering components, which deserves special attention. In this work, a strain energy reformulated critical distance theory was developed for fatigue life prediction of notched components under size effect. Experimental data of different notched specimens manufactured from GH4169, TC4, TC11 alloys and low carbon steel En3B were used for model validation...
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Analysis of a gene expression model
PublicationWe study a mathematical model of gene transcription and protein synthesis with negative feedback. We consider a system of equations taking into account the number of active binding sites, the way in which dimers bind to DNA and time delay in translation process. For a simplified model that consist of three ordinary differential equations with time delay we derive conditions for stability of the positive steady state and for the...
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Research-by-design Best Practices in Architectural Lighting Design: Defragmenting Research Theories for their Effective Use in the Practice of Architectural and Spatial Design After Dark
Publication"This paper aims to combine theory and applied science; academia and practice for the creative transformation of spaces after dark taking into account a consistent environmental awareness. It is based on the premise that design research in the realm of architectural lighting design should function as a development of practice, instead of being a distraction to it. Architectural lighting design is a field within architecture and...
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A coupled constitutive model for fracture in plain concrete based on continuum theory with non-local softening and eXtended Finite Element Method
PublicationThe paper presents a constitutive model for concrete which combines a continuous and discontinuous fracture description. In a continuum regime, two different constitutive laws were used. First, a plasticity model with a Rankine failure criterion and an associated fl ow rule was used. Second, a constitutive law based on isotropic damage mechanics was formulated. In order to capture the width of a localized zone and to obtain mesh-independent...
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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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Kα1,2x-ray linewidths, asymmetry indices, and[KM]shake probabilities in elements Ca to Ge and comparison with theory for Ca, Ti, and Ge
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Mathematical analysis of a generalised p53-Mdm2 protein gene expression model
PublicationWe propose the generalisation of the p53-Mdm2 protein gene expression model introduced by Monk (2003). We investigate the stability of a unique positive steady state and formulate conditions which guarantee the occurrence of the Hopf bifurcation. We show that oscillatory behaviour can be caused not only by time lag in protein transcription process, but also can be present in the model without time delay. Moreover, we investigate...
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A comprehensive study on nonlinear hygro-thermo-mechanical analysis of thick functionally graded porous rotating disk based on two quasi three-dimensional theories
PublicationIn this paper, a highly efficient quasi three-dimensional theory has been used to study the nonlinear hygro-thermo-mechanical bending analysis of very thick functionally graded material (FGM) rotating disk in hygro-thermal environment considering the porosity as a structural defect. Two applied quasi three-dimensional displacement fields are assumed in which the strain along the thickness is not zero unlike most of the other plate...
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The hydrodynamic pressure field of the ship Zodiak, measurements and calculations
PublicationThe article presents the results of measurements of the slowly changing hydrodynamic pressure field HPF generated by the movement of the ship, Zodiak, in the Bay of Gdansk. The measurement results have been obtained in the framework of the program of the work in Siramis, under the auspices of the European Defence Administration of the EU, by the research team of the Naval Academy in Gdynia. The measurement results were compared with...
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Can social enterprise contribute to creating sustainable rural communities? Using the lens of structuration theory to analyse the emergence of rural social enterprise
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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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Differential Quadrature Method for Dynamic Buckling of Graphene Sheet Coupled by a Viscoelastic Medium Using Neperian Frequency Based on Nonlocal Elasticity Theory
PublicationIn the present study, the dynamic buckling of the graphene sheet coupled by a viscoelastic matrix was studied. In light of the simplicity of Eringen's non-local continuum theory to considering the nanoscale influences, this theory was employed. Equations of motion and boundary conditions were obtained using Mindlin plate theory by taking nonlinear strains of von Kármán and Hamilton's principle into account. On the other hand, a...
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Hydrogen Production Mechanism in Low-Temperature Methanol Decomposition Catalyzed by Ni3Sn4 Intermetallic Compound: A Combined Operando and Density Functional Theory Investigation
PublicationHydrogen production from methanol decomposition to syngas (H2 + CO) is a promising alternative route for clean energy transition. One major challenge is related to the quest for stable, cost-effective, and selective catalysts operating below 400 °C. We illustrate an investigation of the surface reactivity of a Ni3Sn4 catalyst working at 250 °C, by combining density functional theory, operando X-ray absorption spectroscopy, and high-resolution...
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The cohomological span of LS-Conley index
PublicationIn this paper we introduce a new homotopy invariant – the cohomological span of LS-Conley index. We prove the theorems on the existence of critical points for a class of strongly indefinite functionals with the gradient of the form Lx+K(x), where L is bounded linear and K is completely continuous. We give examples of Hamiltonian systems for which our methods give better results than the Morse inequalities. We also give a formula...
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A novel one-variable first-order shear deformation theory for biaxial buckling of a size-dependent plate based on Eringen’s nonlocal differential law
PublicationPurpose – This paper aims to present a new one-variable first-order shear deformation theory (OVFSDT) using nonlocal elasticity concepts for buckling of graphene sheets. Design/methodology/approach – The FSDT had errors in its assumptions owing to the assumption of constant shear stress distribution along the thickness of the plate, even though by using the shear correction factor (SCF), it has been slightly corrected, the errors...
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A constitutive model for concrete based on continuum theory with non-local softening coupled with eXtended Finite Element Method. Computational Modelling of Concrete Structures,
PublicationArtykuł omawia model połączony ciągły-nieciągły do modelowania stref lokalizacji i rys w betonie niezbrojonym. Obliczenia wykonano stosując rozszerzoną metodę elementów skończonych. Wyniki numeryczne porównano z doświadczeniami.
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Bio and slide biobearings, their lubrication by non-newtonian fluids and application in non-conventional systems. Vol. 2, The theory of human joint unsteady lubrication.
PublicationW monografii przedstawiono zasady niestacjonarnego smarowania stawów człowieka o odkształcalnych chrząstkach i powierzchniach kostnych w polach indukcji magnetycznej. W opisie stochastycznym uwzględnione zostały nienewtonowskie, lepkosprężyste właściwości cieczy synowialnych jako czynnika smarującego. Monografia prezentuje rozkłady wartości ciśnienia i nośności stawów człowieka w warunkach niestacjonarnego smarowania dla drgań...
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HYGRO-MAGNETIC VIBRATION OF THE SINGLE-WALLED CARBON NANOTUBE WITH NONLINEAR TEMPERATURE DISTRIBUTION BASED ON A MODIFIED BEAM THEORY AND NONLOCAL STRAIN GRADIENT MODEL
PublicationIn this study, vibration analysis of single-walled carbon nanotube (SWCNT) has been carried out by using a refined beam theory, namely one variable shear deformation beam theory. This approach has one variable lesser than a contractual shear deformation theory such as first-order shear deformation theory (FSDT) and acts like classical beam approach but with considering shear deformations. The SWCNT has been placed in an axial or...
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Effects of Surface Energy and Surface Residual Stresses on Vibro-Thermal Analysis of Chiral, Zigzag, and Armchair Types of SWCNTs Using Refined Beam Theory
PublicationIn this article, vibration characteristics of three different types of Single-Walled Carbon Nanotubes (SWCNTs) such as armchair, chiral, and zigzag carbon nanotubes have been investigated considering the effects of surface energy and surface residual stresses. The nanotubes are embedded in the elastic substrate of the Winkler type and are also exposed to low and high-temperature environments. A new refined beam theory namely, one-variable...
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Damped forced vibration analysis of single-walled carbon nanotubes resting on viscoelastic foundation in thermal environment using nonlocal strain gradient theory
PublicationIn this paper, the damped forced vibration of single-walled carbon nanotubes (SWCNTs) is analyzed using a new shear deformation beam theory. The SWCNTs are modeled as a flexible beam on the viscoelastic foundation embedded in the thermal environment and subjected to a transverse dynamic load. The equilibrium equations are formulated by the new shear deformation beam theory which is accompanied with higher-order nonlocal strain...
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Spectroscopic and cytotoxic characteristics of (p-cymene)Ru(II) complexes with bidentate coumarins and density functional theory comparison with selected Pd(II) complexes
PublicationThis paper presents the synthesis of two new (p-cymene)-ruthenium(II) complexes with the bidentate coumarin ligands. Both complexes were characterized by FTIR spectroscopy, 1H NMR, 13C NMR, MS, elemental analysis and DFT calculations. The X-ray structure of complex 3a was also solved. The cytotoxic properties of both complexes were examined on human leukemia NALM-6 and HL-60 cells and melanoma WM-115 cells. The complexes possess...
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Subadditivity of the minimum output entropy and superactivation of the classical capacity of quantum multiple access channels
PublicationWe study subadditivity of the minimum output entropy (Hmin) of quantum multiple access channels (MACs). We provide an example of violation of the additivity theorem for Hmin known in classical information theory. Our result is based on a fundamental property of MACs, i.e., independence of each sender. The channels used in the example can be constructed explicitly. On the basis of subadditivity of Hmin we also provide an example...
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Etyczne zasady w praktyce budowania wizerunku instytucji samorządowej
PublicationAutorka analizuje najczęściej występujące w pracach samorządu problem natury etycznej, wskazując, że umiejętność ich rozwiązywania i odpowiednie postawy osób tworzących samorządy lokalne są gwarantem demokracji i społeczeństwa obywatelskiego.
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Public relations w służbie demokracji
PublicationArtykuł pokazuje, jak realizowanie zasad demokracji jest warunkowane stosowaniem narzędzi public relations. Wolność wypowiedzi, możliwość współdecydowania o przyszłości społeczeństwa, udział w wyborach to działania charakterystyczne dla krajów demokratycznych, a urzeczywistnianie ich jest możliwe dzięki i poprzez profesjonalne PR. Historia demokracji pokazuje również, że prowadzenie działań PR jest możliwe tylko w ustroju...
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Czy korporacyjna kultura CSR może być wzorcem dla małych i średnich przedsiębiorstw?
PublicationArtykuł pokazuje specyfike realizacji idei firmy społecznie odpowiedzialnej w firmach mikro i firmach dużych - podobieństwa i różnice w sposobie pojmowania idei,specyfikę działań.Firmy duże - koncerny, mając diametralnie różną strukturę od firm mikro, działając w innym otoczeniu ekonomicznym, w swojej działalności borykają się ze zgoła różnymi, nie dającymi się porównać problemami. Stąd ich pojmowanie i realizacja programów CSR...
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Pola nadużyć w działaniach public relations
Publicationartykuł przedstawia i analizuje najczęściej występujące dylematy etyczne specjalisty public relations, stara się nakreślić obszary, w których tych dylematów jest najwięcej i uzasadnia, dlaczego postępowanie zgodne z najwyższymi standardami w tej dziedzinie jest nie tylko gwarantem jej istnienia, ale i w kontekście szerszym - pomyślności społeczeństwa, w którym te działania są prowadzone.
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Etyka public relations - jak uczyć, dylematy nauczyciela akademickiego
PublicationArtykuł porusza niezmiernie ważny problem - jak przekazywać wiedzę o fundamentalnych zasadach etycznych w prowadzeniu wszelkiej działalności gospodarczej, jak kształcić postawy odpowiedzialnego przedsiębiorcy i pracownika. Dziedzina Public relations w ostatnich latach cieszy się bardzo złą opinią - tak w Polsce jak i na świecie - autorka artykułu porusza ten problem wskazując, że istotą public relations są działania , mające na...
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Rola mediów w programach społecznej odpowiedzialności firm
PublicationRozdział traktuje o specyficznej roli mediów w realizacj programów społecznej odpowiedzialności firm, pokazując, że z punktu widzenia powodzenia tych programów, ich specyfiki, niektóre z nich nie powinny upubliczniać swoich działań, nie korzystac z mediów jako środka docierania do szerokiej rzesy odbiorców.
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Public relations jako funkcja zarządzania - zarządzanie komunikacją i budowanie reputacji organizacji
PublicationArtykuł pokazuje ważną rolę działań public relations w każdym przedsiębiorstwie/organizacji, sytuując te działania w sferze zarządzania. Zysk nie jest już postrzegany jako główny cel funkcjonowania firmy, lecz jej usytuowanie w systemie społecznym i rola, jaką w tym systemie pełni. Artykuł pokazuje strategiczną funkcję działań PR, jako prac związanych nie tyle z kreowaniem wizerunku, lecz z zarządzaniem komunikacją, działań...