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Search results for: THEORETICAL PHYSICS
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What is in a name: Defining “high entropy” oxides
PublicationABSTRACT High entropy oxides are emerging as an exciting new avenue to design highly tailored functional behaviors that have no traditional counterparts. Study and application of these materials are bringing together scientists and engineers from physics, chemistry, and materials science. The diversity of each of these disciplines comes with perspectives and jargon that may be confusing to those outside of the individual fields,...
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Modeling the Structure, Dynamics, and Transformations of Proteins with the UNRES Force Field
PublicationThe physics-based united-residue (UNRES) model of proteins ( www.unres.pl ) has been designed to carry out large-scale simulations of protein folding. The force field has been derived and parameterized based on the principles of statistical-mechanics, which makes it independent of structural databases and applicable to treat nonstandard situations such as, proteins that contain D-amino-acid residues. Powered by Langevin dynamics...
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Recent total cross section measurements in electron scattering from molecules
PublicationThe grand-total cross sections (TCSs) for electron scattering from a range of molecules, measured over the period 2009-2019 in various laboratories, with the use of different electron transmission systems, are reviewed. Where necessary, the presented TCS data are also compared to earlier results. Collection of investigated molecular targets (biomolecules, biofuels, molecules of technological application,hydrocarbons) reflects their...
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Quantum Coherence as a Resource
PublicationThe coherent superposition of states, in combination with the quantization of observables, represents one of the most fundamental features that mark the departure of quantum mechanics from the classical realm. Quantum coherence in many-body systems embodies the essence of entanglement and is an essential ingredient for a plethora of physical phenomena in quantum optics, quantum information, solid state physics, and nanoscale thermodynamics....
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Contact with coupled adhesion and friction: Computational framework, applications, and new insights
PublicationContact involving soft materials often combines dry adhesion, sliding friction, and large deformations. At the local level, these three aspects are rarely captured simultaneously, but included in the theoretical models by Mergel et al., (2019). We here develop a corresponding finite element framework that captures 3D finite-strain contact of two deformable bodies. This framework is suitable to investigate sliding friction even...
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Formation of OH Radicals as Evidence of Intramolecular Hydrogen Migration in Cation-Induced Dissociation of Furan Molecules
PublicationWe present the experimental results on a hydrogen atom migration preceding fragmentation of the furan molecules induced by the H3+ and C+ impact. The excited OH(A2Σ+) radical has been detected among the furan decomposition products using collision-induced emission spectroscopy. However, the OH moiety is absent in the furan ring skeleton, so detecting the OH(A2Σ+→X2Π) luminescence indicates the intramolecular H atom relocation prior...
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Low energy differential elastic electron scattering from acetonitrile (CH3CN)
PublicationMeasurements of elastic differential cross sections for electron scattering from acetonitrile (CH3CN) have been performed utilizing a crossed electron-molecular beam experiment and with the relative flow method, for the incident electron energy range of 0.7 eV–30 eV and the scattering angle range of 10◦–130◦. These differential cross sections have been used to calculate the elastic integral and momentum- transfer cross sections,...
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Absence of superconductivity in fluorine-doped neptunium pnictide NpFeAsO
PublicationX-ray diffraction, specific heat, magnetic susceptibility and inelastic x-ray scattering measurements on the transurarium oxypnictides NpFeAsO and NpFeAsO0.85F0.15 are presented. No superconductivity down to 2 K was observed upon fluorine doping, contrary to the structurally analogous rare-earth pnictides. No modification of the phonon density of states was observed upon doping with fluorine. We discuss our results in light of...
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Topology recognition and leader election in colored networks
PublicationTopology recognition and leader election are fundamental tasks in distributed computing in networks. The first of them requires each node to find a labeled isomorphic copy of the network, while the result of the second one consists in a single node adopting the label 1 (leader), with all other nodes adopting the label 0 and learning a path to the leader. We consider both these problems in networks whose nodes are equipped with...
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The complexity of zero-visibility cops and robber
PublicationWe consider the zero-visibility cops & robber game restricted to trees. We produce a characterisation of trees of copnumber k and We consider the computational complexity of the zero-visibility Cops and Robber game. We present a heavily modified version of an already-existing algorithm that computes the zero-visibility copnumber of a tree in linear time and we show that the corresponding decision problem is NP-complete on a nontrivial...
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Brushing with additional cleaning restrictions
PublicationIn graph cleaning problems, brushes clean a graph by traversing it subject to certain rules. We consider the process where at each time step, a vertex that has at least as many brushes as incident, contaminated edges, sends brushes down these edges to clean them. Various problems arise, such as determining the minimum number of brushes (called the brush number) that are required to clean the entire graph. Here, we study a new variant...
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Theoretical studies of the dependence of nuclear quadrupole coupling constants on intermolecular forces
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Synchronous black hole search in directed graphs
PublicationThe paper considers a team of robots which has to explore a graph G, where some nodes can be harmful. Robots are initially located at the so-called home base node. The dangerous nodes are the so-called black hole nodes, and once a robot enters in one of them, it is destroyed. The goal is to find a strategy in order to explore G in such a way that minimum number of robots is wasted. The exploration ends if there is at least one...
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Smaller representation of finite state automata
PublicationThis paper is a follow-up to Jan Daciuk's experiments on space-efficient finite state automata representation that can be used directly for traversals in main memory (Daciuk, 2000)[4]. We investigate several techniques for reducing memory footprint of minimal automata, mainly exploiting the fact that transition labels and transition pointer offset values are not evenly distributed and so are suitable for compression. We achieve...
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Universal Augmentation Schemes for Network Navigability
PublicationRozważano problem uzupełniania grafu (reprezentującego np. sieci społeczne) poprzez dodanie w każdym węźle jednego dodatkowego skierowanego połączenia (długodystansowego). Dokładniej, dla każdego węzła definiuje się listę prawdopodobieństw istnienia połączenia wychodzącego z danego węzła do wszystkich pozostałych węzłów; wartości tych prawdopodobieństw muszą sumować się do jedności. Routing zachłanny w takiej sieci polega na przekazywaniu...
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Global dynamics in a stage-structured discrete-time population model with harvesting
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A Proposal for Using Modified Site-specific Recombination Systems for Making Insertions into a Chosen Chromosomal Sitein vivoBased on the Analysis of I Phage Integration
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Reducing the Number of Microlocations in Oligonucleotide Microchip Matrices by the Application of Degenerate Oligonucleotides
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Prediction of protein structure using a knowledge-based off-lattice united-residue force field and global optimization methods
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The maximum edge-disjoint paths problem in complete graphs
PublicationRozważono problem ścieżek krawędziowo rozłącznych w grafach pełnych. Zaproponowano wielomianowe algorytmy: 3.75-przybliżony (off-line) oraz 6.47-przybliżony (on-line), poprawiając tym samym wyniki wcześniej znane z literatury [P. Carmi, T. Erlebach, Y. Okamoto, Greedy edge-disjoint paths in complete graphs, in: Proc. 29th Workshop on Graph Theoretic Concepts in Computer Science, in: LNCS, vol. 2880, 2003, pp. 143-155]. Ponadto...
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Quality of service in optical burst switched networks
PublicationIn the paper analytical models of two service differentiation schemes for optical burst switched network: extended offset time based and PPS (Preemptive Priority Scheme) are revised. Also accordance of analytical models for those schemes is studied when complete class isolation is assumed. Furthermore authors introduce an analytical model which describes an effective degree of isolation when burst switched network employs both...
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Metal salts reduction during parylenes polymerization
PublicationPublikacja o wynikach obliczeń kwantowych o możliwości redukcji niektórych soli metali przy pomocy rodników parylenu w czasie jego polimeryzacji.
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Approximate search strategies for weighted trees
PublicationW pracy podajemy 3-przybliżony algorytm dla problemu spójnego przeszukiwania drzew ważonych.
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Conformation of six fentanyls revisited
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The acid strength of the HClO4/n(AlF3) and HClO4/n(SbF5) (n = 1–3) Lewis–Brønsted superacids containing the excess of the Lewis acid component
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Ab initio studies of the structure, physicochemical properties and behavior of lead chlorides and chloroplumbate anions in gaseous and aqueous phases
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Mechanism of the ethanol-based (C2H5OH2)+(SbF6)− salt formation by the superacid-catalyzed acetaldehyde hydrogenation
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The formation of formaldehyde via the carbon monoxide hydrogenation catalyzed by the HSbF6 superacid
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A hartree-fock approach to the steklov eigenproblem for a two-electron atom in an s2 state
PublicationW pracy rozważono zagadnienie własne typu Stekłowa (z wartścią własną występującą wyłącznie w liniowym warunku brzegowym) dla nierelatywistycznego atomu dwuelektronowego w stanie s2, znajdującego się wewnątrz wnęki kulistej. Startując z zasady wariacyjnej, wyprowadzono równanie typu Hartree-Focka dla jednoelektronowej radialnej funkcji falowej.
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Phutball is PSPACE-hard
PublicationW pracy dowodzimy, że gra ''Phutball'' (Philosopher's Football) jest PSPACE-trudna.
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Taking advantage of symmetries: Gathering of many asynchronous oblivious robots on a ring
PublicationOne of the recently considered models of robot-based computing makes use of identical, memoryless mobile units placed in nodes of an anonymous graph. The robots operate in Look-Compute-Move cycles; in one cycle, a robot takes a snapshot of the current configuration (Look), takes a decision whether to stay idle or to move to one of the nodes adjacent to its current position (Compute), and in the latter case makes an instantaneous...
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Consensus models: Computational complexity aspects in modern approaches to the list coloring problem
PublicationArtykuł poświęcony jest nowym modelom konsensusowego kolorowania grafów. Artykuł zawiera omówienie trzech takich modeli, analizę ich złożoności obliczeniowej oraz wielomianowy algorytm dla częściowych k-drzew, dla tzw. modelu addytywnego.
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Connected searching of weighted trees
PublicationW pracy pokazano, że problem spójnego przeszukiwania drzew ważonych jest silnie NP-zupełny. Problem pozostaje trudnym dla drzew z jednym wierzchołkiem o stopniu większym niż 2. Ponadto, przedstawiony został wielomianowy optymalny algorytm dla klasy drzew z ograniczonym stopniem.
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Finite automata for compact representation of tuple dictionaries.
PublicationOpisane zostaje uogólnienie struktury danych - słownika, zwane słownikiem n-tek. Słownik n-tek przedstawia odwzorowanie n-tek łańcuchów znaków na pewne wartości. Motywacją dla powstania tej struktury danych są praktyczne zastosowania w przetwarzaniu języka i mowy, w których obszerne słowniki n-tek używane są do przedstawiania modeli języka. Przedstawiona zostaje technika oszczędnej reprezentacji słowników n-tek. Ta technika...
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Rank two bibartite bound entangled states do not exist.
PublicationWykazano, że nie istnieją stany rzędu dwa które zawierałyby splątanie. Pokazano związki między lokalnym a globalnym rzędem macierzy gęstości oraz ewentualną możliwością wydestylowania kwantowego splątania.
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Tip-Based Nanofabrication as a Rapid Prototyping Tool for Quantum Science and Technology
PublicationTip-Based Nanofabication as a Rapid Prototyping Tool for Quantum Science and Technology discusses the development of cantilevered nanotips techniques of quantum devices prototyping and how they evolved from scanning probe microscopy. Also covered are the advantages and future prospects of atomic resolution capability and how to use this enabling technology as a rapid prototyping tool for quantum science and technology.
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Durability of snow cover and its long-term variability in the Western Sudetes Mountains
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Winter severity and snowiness and their multiannual variability in the Karkonosze Mountains and Jizera Mountains
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Sunshine duration and its variability in the main ridge of the Karkonosze Mountains in relation to with atmospheric circulation
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Comparison of sunshine duration measurements from Campbell-Stokes sunshine recorder and CSD1 sensor
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Long-term air temperature variation in the Karkonosze mountains according to atmospheric circulation
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On minimum cost edge searching
PublicationWe consider the problem of finding edge search strategies of minimum cost. The cost of a search strategy is the sum of searchers used in the clearing steps of the search. One of the natural questions is whether it is possible to find a search strategy that minimizes both the cost and the number of searchers used to clear a given graph G. We call such a strategy ideal. We prove, by an example, that ideal search strategies do not...
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The complexity of bicriteria tree-depth
PublicationThe tree-depth problem can be seen as finding an elimination tree of minimum height for a given input graph G. We introduce a bicriteria generalization in which additionally the width of the elimination tree needs to be bounded by some input integer b. We are interested in the case when G is the line graph of a tree, proving that the problem is NP-hard and obtaining a polynomial-time additive 2b-approximation algorithm. This particular...
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The influence of atmospheric circulation on the occurrence of dry and wet periods in Central Poland in 1954–2018
PublicationThis work presents the influence of atmospheric circulation on the occurrence of dry and wet periods in the central Polish region of Kujawy. The material on which the authors relied encompassed monthly totals of precipitation obtained from 10 weather stations in the period 1954–2018. Both dry and wet periods have been identified on the basis of monthly values of the Standardised Precipitation Index (SPI). Additionally, the calendar...
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Gossiping by energy-constrained mobile agents in tree networks
PublicationEvery node of an edge-weighted tree network contains a data packet. At some nodes are placed mobile agents, each one possessing an amount of energy (not necessarily the same for all agents). While walking along the network, the agents spend the energy proportionally to the distance traveled and collect copies of the data packets present at the visited network nodes. An agent visiting a node deposits there copies of all currently...
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Weighted 2-sections and hypergraph reconstruction
PublicationIn the paper we introduce the notion of weighted 2-sections of hypergraphs with integer weights and study the following hypergraph reconstruction problems: (1) Given a weighted graph , is there a hypergraph H such that is its weighted 2-section? (2) Given a weighted 2-section , find a hypergraph H such that is its weighted 2-section. We show that (1) is NP-hard even if G is a complete graph or integer weights w does not exceed...
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Finding small-width connected path decompositions in polynomial time
PublicationA connected path decomposition of a simple graph $G$ is a path decomposition $(X_1,\ldots,X_l)$ such that the subgraph of $G$ induced by $X_1\cup\cdots\cup X_i$ is connected for each $i\in\{1,\ldots,l\}$. The connected pathwidth of $G$ is then the minimum width over all connected path decompositions of $G$. We prove that for each fixed $k$, the connected pathwidth of any input graph can be computed in polynomial-time. This answers...
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Cops, a fast robber and defensive domination on interval graphs
PublicationThe game of Cops and ∞-fast Robber is played by two players, one controlling c cops, the other one robber. The players alternate in turns: all the cops move at once to distance at most one each, the robber moves along any cop-free path. Cops win by sharing a vertex with the robber, the robber by avoiding capture indefinitely. The game was proposed with bounded robber speed by Fomin et al. in “Pursuing a fast robber on a graph”,...
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The searchlight problem for road networks
PublicationWe consider the problem of searching for a mobile intruder hiding in a road network given as the union of two or more lines, or two or more line segments, in the plane. Some of the intersections of the road network are occupied by stationary guards equipped with a number of searchlights, each of which can emit a single ray of light in any direction along the lines (or line segments) it is on. The goal is to detect the intruder,...
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Distinguishing views in symmetric networks: A tight lower bound
PublicationThe view of a node in a port-labeled network is an infinite tree encoding all walks in the network originating from this node. We prove that for any integers n ≥ D ≥ 1, there exists a port-labeled network with at most n nodes and diameter at most D which contains a pair of nodes whose (infinite) views are different, but whose views truncated to depth Omega( D log(n/ D )) are identical.