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Search results for: THEORY%20OF%20SIMILARITY
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Photoinduced electron transfer in 5-bromouracil labeled DNA. A contrathermodynamic mechanism revisited by electron transfer theories
PublicationThe understanding of the 5-bromouracil (BrU) based photosensitization mechanism of DNA damage is of large interest due to the potential applications in photodynamic therapy. Photoinduced electron transfer (ET) in BrU labeled duplexes comprising the 50 -GBrU or 50 -ABrU sequence showed that a much lower reactivity was found for the 50 -GBrU pattern. Since the ionization potential of G is lower than that of A, this sequence selectivity...
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Theoretical Investigation of the Electron-Transfer Dynamics and Photodegradation Pathways in a Hydrogen-Evolving Ruthenium-Palladium Photocatalyst
PublicationTime-dependent density functional theory calcula- tions combinedwith the Marcus theory of electron transfer (ET) were app lied on the molecular photocatalys t [(tbbpy) 2 Ru(tpph z)PdC l 2 ] 2 + in order to elucidate thelight-in- duced relaxation pathways populated upon excitation in the longer wavelength range of its absorption spectrum. The computational resultsshow that after the initial excitation, metal (Ru) to ligand (tpphz)chargetransfer...
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General solution of quantum mechanical equations of motion with time-dependent Hamiltonians: A Lie algebraic approach
PublicationThe unitary operators U(t), describing the quantum time evolution of systems with a time-dependent Hamiltonian, can be constructed in an explicit manner using the method of time-dependent invariants. We clarify the role of Lie-algebraic techniques in this context and elaborate the theory for SU(2) and SU(1,1). In these cases we give explicit formulae for obtaining general solutions from special ones. We show that the constructions...
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Thin-walled frames and grids - statics and dynamics
PublicationFrames and grids assembled with thin-walled beams of open cross-section are widely applied in various civil engineering and vehicle or machine structures. Static and dynamic analysis of theses structures may be carried out by means of different models, startingfrom the classical models made of beam elements undergoing the Kirchhoff assumptions to the FE discretization of whole frame into plane elements. The former model is very...
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Studies on formation and percolation in ionic liquids/TX-100/water microemulsions
PublicationTernary microemulsion systems of H2O/Triton X-100/[BMIM][Tf2N], and H2O/Triton X-100/[BMIM][PF6] were prepared, compared and characterized for phase behavior for different water/surfactant ratios, at 25 °C. It was found that a change of an anion structure in the ionic liquids determines the total monophasic area of the systems. A liquid crystalline mesophase was detected in H2O/Triton X-100/[BMIM][PF6]. The microemulsion domains...
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Mechanism of Li nucleation at graphite anodes and mitigation strategies
PublicationLithium metal plating is a critical safety issue in Li-ion cells with graphite anodes, and contributes significantly to ageing, drastically limiting the lifetime and inducing capacity loss. Nonetheless, the nucleation mechanism of metallic Li on graphite anodes is still poorly understood. But in-depth understanding is needed to rationally design mitigation measures. In this work, we conducted FirstPrinciples studies to elucidate...
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An isogeometric finite element formulation for boundary and shell viscoelasticity based on a multiplicative surface deformation split
PublicationThis work presents a numerical formulation to model isotropic viscoelastic material behavior for membranes and thin shells. The surface and the shell theory are formulated within a curvilinear coordinate system,which allows the representation of general surfaces and deformations. The kinematics follow from Kirchhoff–Love theory and the discretization makes use of isogeometric shape functions. A multiplicative split of the surface...
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Evolutionary benefits of personality traits when facing workplace bullying
PublicationFacing workplace bullying negatively affects physical and mental health, and consequently quality of life and well-being. Personality traits that can help an individual survive and reproduce entail more benefits than costs. Building on two evolutionary theories, Life History Theory and Costly Signaling Theory, this study aims to provide novel insights into how and why personality traits are associated with facing workplace bullying...
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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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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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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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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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Trees with equal restrained domination and total restrained domination numbers
PublicationW publikacji scharakteryzowano wszystkie drzewa, w których liczby dominowania powściągniętego oraz podwójnie totalnego są sobie równe.
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Boundary value problems for ordinary differential equations with deviated arguments
PublicationDyskutowane są równania różniczkowe z dwupunktowym nieliniowym warunkiem brzegowym z argumentami typu odchylonego. Podano warunki dostateczne które gwarantują iż problem wyjściowy ma kwazi-rozwiązania. Podano też warunki przy których problem ten ma rozwiązanie. Wyniki uzyskano stosując metodę iteracji monotonicznych.Badano też pewne nierówności różniczkowe z odchylonymi argumentami.
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Cooperative mobile guards in grids
PublicationPraca dotyczy problemu strzeżenia dwuwymiarowych krat ortogonalnych, przy założeniu, że obszar widoczności strażnika obejmuje jedną ulicę oraz wszystkie ulice ją przecinające. Rozważano wariant straży słabo współpracujących, w którym dodatkowo każdy strażnik musi widzieć przynajmniej jednego innego strażnika. Podano dowód NP-trudności problemu optymalizacyjnego w przypadku ogólnym, algorytm dokładny o złożoności O(n log n) dla...
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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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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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Low-dimensional bound entanglement with one-way distillable cryptographic key
PublicationIn this paper, we provide a class of bound entangled states that have positive distillable secure key rate. The smallest state of this kind is 4 circle times 4, which shows that peculiar security contained in bound entangled states does not need high-dimensional systems. We show that for these states a positive key rate can be obtained by one-way Devetak-Winter (DW) protocol. Subsequently, the volume of bound entangled key-distillable...
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Quantum key distribution based on private states: Unconditional security over untrusted channels with zero quantum capacity
PublicationIn this paper, we prove unconditional security for a quantum key distribution (QKD) protocol based on distilling pbits (twisted ebits) from an arbitrary untrusted state that is claimed to contain distillable key. Our main result is that we can verify security using only public communication-via parameter estimation of the given untrusted state. The technique applies even to bound-entangled states, thus extending QKD to the regime...
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Minimum vertex ranking spanning tree problem for chordal and proper interval graphs
PublicationW pracy rozważamy problem szukania, dla danego grafu prostego, drzewa spinającego, którego uporządkowana liczba chromatyczna jest minimalna. K.~Miyata i inni dowiedli w [Np-hardness proof and an approximation algorithm for the minimum vertex ranking spanning tree problem,Discrete Appl. Math. 154 (2006) 2402-2410], że odpowiedni problem decyzyjny jest NP-trudny już w przypadku pytania o istnienie uporządkowanego 4-pokolorowania....
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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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Efficient list cost coloring of vertices and/or edges of bounded cyclicity graphs
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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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Weakly connected domination subdivision numbers
PublicationLiczba podziału krawędzi dla dominowania słabo spójnego to najmniejsza liczba krawędzi jaką należy podzielić, aby wzrosła liczba dominowania słabo wypukłego. W pracy przedstawione są własności liczby podziału krawędzi dla dominowania słabo spójnego dla różnych grafów.
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Some remarks on the Euler ring U(G)
PublicationNiech G będzie zwartą grupą Liego i niech U(G) oznacza pierściń Eulera G skonstruoawany przez tom Diecka w [5,6]. Główny wynikpracy (Twierdzenie 4.1) opisuje homomorfizm pierścienia U(SO(3)) w pierścień U(SO(2))indukowany przez włożenie grupy SO(2) w grupę SO(3).
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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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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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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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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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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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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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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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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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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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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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Convex universal fixers
PublicationPraca dotyczy dominowania wypukłego w grafach pryzmowych.
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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...