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Search results for: CONSERVATION OF RESOURCES THEORY
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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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A Novel Bitrate Adaptation Method for Heterogeneous Wireless Body Area Networks
PublicationIn the article, a novel bitrate adaptation method for data streams allocation in heterogeneous Wireless Body Area Networks (WBANs) is presented. The efficiency of the proposed algorithm was compared with other known algorithms of data stream allocation using computer simulation. A dedicated simulator has been developed using results of measurements in the real environment. The usage of the proposed adaptive data streams allocation...
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Toward knowledge-grid model for academic purposes
PublicationNowadays we face a huge amount of data and information sharing on the Web by different users worldwide. For example, the academic environment is one of such places where teachers share and manage knowledge for groups of students. This paper proposes a multi-dimensional knowledge space model, designed to distribute and manage knowledge resources efficiently. We view our model as a foundation of a knowledge grid platform. Two crucial...
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The Crisis of Marketing Communication in the Era of Social Media
PublicationThe articles examines the widely discussed in literature the problem of marketing communication crisis resulting from the changes of the environment. These changes generate both new problems and also new solutions, e.g. social media. The practicioners are pursuing both effective and efficient solutions, in relation to the difficulties encountered while achieving market objectives via traditional methods and channels. In accordance...
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Modeling and simulation of tool cycle in manufacturing cell
PublicationThe paper addresses issues concerning modeling and analysis of tool flow within a three-machine manufacturing cell used for small batch manufacturing of a definite spectrum of prismatic parts. The approach utilizes a method for job and tool allocation to work centers with limited number of machines and capacity of tool resources, based on the analysis of formalized relations: job - tool sets required. Selected tool flow control...
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Przydział narzędzi obróbkowych a efektywność szeregowania zadań produkcyjnych
PublicationThe paper addresses issues concerning the analysis of tool flow within a multi-machine machining cell, designated to small batch manufacturing a definite spectrum of prismatic parts. The approach utilises a method for job and tool allocation to work centres with limited number of machines and capacity of tool resources, based on the analysis of formalised relations: job - tool sets required. Selected allocation strategies are considered...
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A Novel Bitrate Adaptation Method for Heterogeneous Wireless Body Area Networks
PublicationIn the article, a novel bitrate adaptation method for data streams allocation in heterogeneous Wireless Body Area Networks (WBANs) is presented. The efficiency of the proposed algorithm was compared with other known algorithms of data stream allocation using computer simulation. A dedicated simulator has been developed using results of measurements in the real environment. The usage of the proposed adaptive data streams allocation...
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Periodic Solutions of Generalized Lagrangian Systems with Small Perturbations
PublicationIn this paper we study the generalized Lagrangian system with a small perturbation. We assume the main term in the system to have a maximum, but do not suppose any condition for perturbation term. Then we prove the existence of a periodic solution via Ekeland’s principle. Moreover, we prove a convergence theorem for periodic solutions of perturbed systems.
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Iterative‐recursive estimation of parameters of regression models with resistance to outliers on practical examples
PublicationHere, identification of processes and systems in the sense of the least sum of absolute values is taken into consideration. The respective absolute value estimators are recognised as exceptionally insensitive to large measurement faults or other defects in the processed data, whereas the classical least squares procedure appears to be completely impractical for processing the data contaminated with such parasitic distortions. Since...
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Domination numbers in graphs with removed edge or set of edges
PublicationW artykule przedstawiony jest wpływ usuwania krawędzi lub zbioru krawędzi na liczby dominowania spójnego i słabo spójnego.
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Efficient list cost coloring of vertices and/or edges of bounded cyclicity graphs
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Convex universal fixers
PublicationPraca dotyczy dominowania wypukłego w grafach pryzmowych.
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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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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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Bernstein-type theorem for ϕ-Laplacian
PublicationIn this paper we obtain a solution to the second-order boundary value problem of the form \frac{d}{dt}\varPhi'(\dot{u})=f(t,u,\dot{u}), t\in [0,1], u\colon \mathbb {R}\to \mathbb {R} with Sturm–Liouville boundary conditions, where \varPhi\colon \mathbb {R}\to \mathbb {R} is a strictly convex, differentiable function and f\colon[0,1]\times \mathbb {R}\times \mathbb {R}\to \mathbb {R} is continuous and satisfies a suitable growth...
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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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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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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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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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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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Physics-Based Potentials for the Coupling between Backbone- and Side-Chain-Local Conformational States in the United Residue (UNRES) Force Field for Protein Simulations
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Dynamic Formation and Breaking of Disulfide Bonds in Molecular Dynamics Simulations with the UNRES Force Field
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Application of Multiplexed Replica Exchange Molecular Dynamics to the UNRES Force Field: Tests with α and α+β Proteins
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Implementation of a Serial Replica Exchange Method in a Physics-Based United-Residue (UNRES) Force Field
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Improvement of the Treatment of Loop Structures in the UNRES Force Field by Inclusion of Coupling between Backbone- and Side-Chain-Local Conformational States
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Implementation of Molecular Dynamics and Its Extensions with the Coarse-Grained UNRES Force Field on Massively Parallel Systems: Toward Millisecond-Scale Simulations of Protein Structure, Dynamics, and Thermodynamics
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Simulation of the Opening and Closing of Hsp70 Chaperones by Coarse-Grained Molecular Dynamics
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Replica Exchange and Multicanonical Algorithms with the Coarse-Grained United-Residue (UNRES) Force Field
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TOTAL DOMINATION MULTISUBDIVISION NUMBER OF A GRAPH
PublicationThe domination multisubdivision number of a nonempty graph G was defined in [3] as the minimum positive integer k such that there exists an edge which must be subdivided k times to increase the domination number of G. Similarly we define the total domination multisubdivision number msd_t (G) of a graph G and we show that for any connected graph G of order at least two, msd_t (G) ≤ 3. We show that for trees the total domination...
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Some variations of perfect graphs
PublicationWe consider (ψk−γk−1)-perfect graphs, i.e., graphs G for which ψk(H) =γk−1(H) for any induced subgraph H of G, where ψk and γk−1 are the k -path vertex cover number and the distance (k−1)-domination number, respectively. We study (ψk−γk−1)-perfect paths, cycles and complete graphs for k≥2. Moreover, we provide a complete characterisation of (ψ2−γ1)-perfect graphs describing the set of its forbidden induced subgraphs and providing...
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On-line P-coloring of graphs
PublicationFor a given induced hereditary property P, a P-coloring of a graph G is an assignment of one color to each vertex such that the subgraphs induced by each of the color classes have property P. We consider the effectiveness of on-line P-coloring algorithms and give the generalizations and extensions of selected results known for on-line proper coloring algorithms. We prove a linear lower bound for the performance guarantee function...
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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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Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
PublicationThe importance of incorporating solvent polarization effects into the modeling of solvation processes has been well-recognized, and therefore a new generation of hybrid quantum mechanics/molecular mechanics (QM/MM) approaches that accounts for this effect is desirable. We present a fully self-consistent, mutually polarizable QM/MM scheme using the AMOEBA force field, in which the total energy of the system is variationally minimized...
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Dominant Pathways of Adenosyl Radical-Induced DNA Damage Revealed by QM/MM Metadynamics
PublicationBrominated nucleobases sensitize double stranded DNA to hydrated electrons, one of the dominant genotoxic species produced in hypoxic cancer cells during radiotherapy. Such radiosensitizers can therefore be administered locally to enhance treatment efficiency within the solid tumor while protecting the neighboring tissue. When a solvated electron attaches to 8-bromoadenosine, a potential sensitizer, the dissociation of bromide...
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Equitable coloring of corona multiproducts of graphs
PublicationWe give some results regarding the equitable chromatic number for l-corona product of two graphs: G and H, where G is an equitably 3- or 4-colorable graph and H is an r-partite graph, a cycle or a complete graph. Our proofs lead to polynomial algorithms for equitable coloring of such graph products provided that there is given an equitable coloring of G.
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On incidence coloring of coloring of complete multipartite and semicubic bipartite graphs
PublicationIn the paper, we show that the incidence chromatic number of a complete k-partite graph is at most ∆+2 (i.e., proving the incidence coloring conjecture for these graphs) and it is equal to ∆+1 if and only if the smallest part has only one vertex.
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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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Optimal backbone coloring of split graphs with matching backbones
PublicationFor a graph G with a given subgraph H, the backbone coloring is defined as the mapping c: V(G) -> N+ such that |c(u)-c(v)| >= 2 for each edge uv \in E(H) and |c(u)-c(v)| >= 1 for each edge uv \in E(G). The backbone chromatic number BBC(G;H) is the smallest integer k such that there exists a backbone coloring with max c(V(G)) = k. In this paper, we present the algorithm for the backbone coloring of split graphs with matching backbone.
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Combining the MARTINI and Structure-Based Coarse-Grained Approaches for the Molecular Dynamics Studies of Conformational Transitions in Proteins
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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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Squashed entanglement for multipartite states and entanglement measures based on the mixed convex roof
PublicationNew measures of multipartite entanglement are constructedbased on two definitions of multipartite information anddifferent methods of optimizing over extensions of the states. Oneis a generalization of the squashed entanglement where one takesthe mutual information of parties conditioned on the state's extensionand takes the infimum over such extensions. Additivity ofthe multipartite squashed entanglement is proved for both versionsof...
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Four-point boundary-value problems for differential-algebraic systems
PublicationBadane są czteropunktowe problemy brzegowe dla układów równań różniczkowo-algebraicznych. Stosując metodę iteracji monotonicznych, podano warunki dostateczne na istnienie rozwiązań (jednego lub ekstremalnych) takich problemów. Podano przykład ilustrujacy otrzymane wyniki teoretyczne.
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Relations between the domination parameters and the chromatic index of a graph
PublicationIn this paper we show bounds for the sum and the product of the domination parameters and the chromatic index of a graph. We alsopresent some families of graphs for which these bounds are achieved.
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Efficient list cost coloring of vertices and/or edges of bounded cyclicity graphs
PublicationW artykule rozważamy listowo-kosztowe kolorowanie wierzchołków i krawędzi grafu w modelu wierzchołkowym, krawędziowym, totalnym i pseudototalnym. Stosujemy programowanie dynamiczne w celu otrzymania algorytmów wielomianowych dla drzew. Następnie uogólniamy to podejście na dowolne grafy z ograniczonymi liczbami cyklomatycznymi i na ich multikolorowania.
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Multiple solutions of boundary-value problems for fourth-order differential equations with deviating arguments
PublicationPraca dotyczy równań różniczkowych rzędu czwartego z warunkami brzegowymi i odchylonymi argumentami. Podano wystarczające warunki, dla których problemy dotyczące takich równań mają dodatnie rozwiązania. W pracy rozważa się przypadki kiedy argumenty odchylone są typu opóźnionego lub wyprzedzonego. W celu zapewnienia istnienia przynajmniej trzech dodatnich rozwiązań wykorzystano twierdzenie Avery-Petersona.
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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...