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Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
PublikacjaIterative 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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Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory
PublikacjaWe present a method for computing excitation energies for molecules in solvent, based on the combination of a minimal parameter implicit solvent model and the equation-of-motion coupled-cluster singles and doubles method (EOM-CCSD). In this method, the solvent medium is represented by a smoothly varying dielectric function, constructed directly from the quantum mechanical electronic density using only two tunable parameters. The...
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A new hyperbolic-polynomial higher-order elasticity theory for mechanics of thick FGM beams with imperfection in the material composition
PublikacjaA drawback to the material composition of thick functionally graded materials (FGM) beams is checked out in this research in conjunction with a novel hyperbolic‐polynomial higher‐order elasticity beam theory (HPET). The proposed beam model consists of a novel shape function for the distribution of shear stress deformation in the transverse coordinate. The beam theory also incorporates the stretching effect to present an indirect...
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Nonlocal three-dimensional theory of elasticity for buckling behavior of functionally graded porous nanoplates using volume integrals
PublikacjaIn 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
PublikacjaThis 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
PublikacjaRamsey-type theorems are strongly related to some results from information theory. In this paper we present these relations.
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Edyta Gołąb-Andrzejak dr hab.
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4-Node combined shell element with semi-EAS-ANS strain interpolationsin 6-parameter shell theories with drilling degrees of freedom
PublikacjaW 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
PublikacjaThe 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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Application of theory of semi-Markov processes to determining distribution of probabilistic process of marine accidents resulting from colission of ships
PublikacjaIn 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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The role of Herzberg-Teller effects on the resonance Raman spectrum of trans-porphycene investigated by time dependent density functional theory.
PublikacjaThe 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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Bending analysis of functionally graded nanoplates based on a higher-order shear deformation theory using dynamic relaxation method
PublikacjaIn 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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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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Modelling of in-plane wave propagation in a plate using spectral element method and Kane-Mindlin theory with application to damage detection
PublikacjaThis 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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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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Geometrically nonlinear FEM analysis of 6-parameter resultant shell theory based on 2-D Cosserat constitutive model
PublikacjaWe 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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Ilościowy opis zagadnień inzynierii środowiska - teoria i praktyka = Quantitative description of environental engineering probles- theory and practice
PublikacjaOmówiono 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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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.
PublikacjaThe 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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Geometrically nonlinear FEM analysis of FGM shells based on neutral physical surface approach in 6-parameter shell theory
PublikacjaThe 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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Multiple reference frame theory in the synchronous generator model considering harmonic distortions caused by nonuniform pole shoe saturation
PublikacjaThe 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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Fatigue life prediction of notched components under size effect using strain energy reformulated critical distance theory
PublikacjaNotch 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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Rethinking History: The Journal of Theory and Practice
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Paragraph: a Journal of Modern Critical Theory
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October: Art, Theory, Criticism, Politics
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Women and Performance: A Journal of Feminist Theory
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Identity-An International Journal of Theory and Research
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IEICE Nonlinear Theory and Its Applications
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Personality Disorders-Theory Research and Treatment
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IEE PROCEEDINGS-CONTROL THEORY AND APPLICATIONS
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International Negotiation-A Journal of Theory and Practice
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Foundations and Trends in Communications and Information Theory
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GENEVA PAPERS ON RISK AND INSURANCE THEORY
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Electronic Journal of Graph Theory and Applications
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Ekphrasis-Images Cinema Theory Media
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Journal of Central Banking Theory and Practice
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IEEE TRANSACTIONS ON MICROWAVE THEORY AND TECHNIQUES
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Sikh Formations-Religion Culture Theory
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Journal of Information Science Theory and Practice
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Year's Work in Critical and Cultural Theory
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International Journal of Database Theory and Application
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INTERNATIONAL JOURNAL OF CIRCUIT THEORY AND APPLICATIONS
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Theory and Practice of Second Language Acquisition
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Notes on Number Theory and Discrete Mathematics
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Group Dynamics: Theory, Research, and Practice
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Sampling Theory in Signal and Image Processing
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International Journal of Organization Theory and Behavior
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Prose Studies-History Theory Criticism
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Actual Problems of Theory and History of Art
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Poe Studies-History Theory Interpretation
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Psychology of Consciousness: Theory Research, and Practice
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