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Search results for: QUANTUM SCATTERING CALCULATIONS
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Radial and angular correlations in a confined system of two atoms in two-dimensional geometry
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Capillary waveguide biosensor
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Shrinking-shifting and amplifying-shifting device using transformation optics
PublicationBased on transformation optics (TO), this paper uses geometric divisions and linear coordinate transformations to design “shrinking-shifting—and reshaping”, and “amplifying-shifting—and reshaping” devices. The proposed devices can reshape the sizes and locations of the wrapped-objects inside the core-region. The shrinking-shifting device shrinks the larger object into a smaller one and shifts it to different location, whereas the...
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Structural Insights into New Bi(III) Coordination Polymers with Pyridine-2,3-Dicarboxylic Acid: Photoluminescence Properties and Anti-Helicobacter pylori Activity
PublicationTwo novel coordination polymers, [Bi2(2,3pydc)2(2,3pydcH)2(H2O)]n(1) and {(Et3NH)2[Bi(2,3pydc)(2,3pydcH)Cl2]}n(2) were prepared using as a prolinker pyridine-2,3-dicarboxylic acid(2,3pydcH2). The obtained complexes were fully characterized by elemental analysis, TG/DTG, FT-IR,solid-state photoluminescence, DFT calculations and single-crystal X-ray diffraction. The obtainedcomplexes crystallized in the triclinicP-1 space group (1)...
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The Rayleigh model of the multipath fading channel
Open Research DataThe dataset contains the results of simulations that are part of the research on modelling the multipath fading in the communication channel. The Rayleigh fading envelope is generated using the Monte-Carlo simulation (MCS) in the LabVIEW programming environment.
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Teleportation of geometric structures in 3D
PublicationThe simplest quantum teleportation algorithms can be represented in geometric terms in spaces of dimensions 3 (for real state vectors) and 4 (for complex state vectors). The geometric representation is based on geometric-algebra coding, a geometric alternative to the tensor-product coding typical of quantum mechanics. We discuss all the elementary ingredients of the geometric version of the algorithm: geometric analogs of states...
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Linear game non-contextuality and Bell inequalities—a graph-theoretic approach
PublicationWe study the classical and quantum values of a class of one-and two-party unique games, that generalizes the well-known XOR games to the case of non-binary outcomes. In the bipartite case the generalized XOR(XOR-d) games we study are a subclass of the well-known linear games. We introduce a 'constraint graph' associated to such a game, with the constraints defining the game represented by an edge-coloring of the graph. We use the...
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Ambiphilic phosphorous compounds 2
Open Research DataResults of theoretical and experimental studies on ambiphilic phosphorous compounds:
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Electron collisions with X(CH3)4 molecules (X = C, Si, Ge)
PublicationAbsolute grand-total cross sections (TCSs) for electron scattering from tetramethylmethane [C(CH3)4], tetramethylsilane [Si(CH3)4], and tetramethylgermane [Ge(CH3)4] molecules have been measured at electron-impact energies extending from around 0.5 to 300 eV in the linear electron-transmission experiment. The measured TCS energy dependences show very pronounced broad enhancement, peaking near 5.5 eV for Si(CH3)4 and Ge(CH3)4 molecules...
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Surrogate-Assisted Design of Checkerboard Metasurface for Broadband Radar Cross-Section Reduction
PublicationMetasurfaces have been extensively exploited in stealth applications to reduce radar cross section (RCS). They rely on the manipulation of backward scattering of electromagnetic (EM) waves into various oblique angles. However, arbitrary control of the scattering properties poses a significant challenge as a design task. Yet it is a principal requirement for making RCS reduction possible. This article introduces a surrogate-based...
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Robust amplification of Santha-Vazirani sources with three devices
PublicationWe demonstrate that amplification of arbitrarily weak randomness is possible using quantum resources. We present a randomness amplification protocol that involves Bell experiments. We find a Bell inequality which can amplify arbitrarily weak randomness and give a detailed analysis of the protocol involving it. Our analysis includes finding a sufficient violation of Bell inequality as a function of the initial quality of randomness....
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Modelling charge transfer processes in C2+ -tetrahydrofuran collision for ion-induced radiation damage in DNA building blocks
PublicationInvestigations of collision-induced processes involving carbon ions and molecules of biological interest in particular DNA building blocks, are crucial to model the effect of radiation on cells in order to improve medical treatments for cancer therapy. Using carbon ions appears to be one of the most efficient ways to increase biological effectiveness to damage cancerous cells by irradiating deep-seated tumors. Therefore, interest...
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Measurements of fundamental properties of homogeneous tissue phantoms
PublicationWe present the optical measurement techniques used in human skin phantom studies. Their accuracy and the sources of errors in microscopic parameters’ estimation of the produced phantoms are described. We have produced optical phantoms for the purpose of simulating human skin tissue at the wavelength of 930 nm. Optical coherence tomography was used to measure the thickness and surface roughness and to detect the internal inhomogeneities....
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Finite element/mode-matching analysis of ferrite/dielectric line junctions of arbitrary cross-section
PublicationThis paper is focused on the analysis of line junctions obtained as a cascade of dielectric and ferrite guides of arbitrary cross-section. The main application of such structures is nonreciprocal devices such as isolators, circulators, or phase shifters. The efficient finite element/mode-matching approach is proposed to the analysis of such structures. In this approach, thefiniteelementmethod is applied todetermine propagation...
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PHOTON LUMINESCENCE STUDIES OF TETRAHYDROFURAN FOLLOWING TRIHYDROGEN CATIONS IMPACT IN THE 20–1000 EV ENERGY RANGE
PublicationPhoton emission arising during tetrahydrofuran (C4H8O, THF) fragmentation initiated by H3 + ion impact has been studied experimentally. Luminescence fragmentation spectra and the relative emission cross-sections of the excited fragments have been measured using collision-induced emission spectroscopy in the 20–1000 eV energy range. The main features in the spectra are the H Balmer series lines, whose intensities decrease with increasing...
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Molecular geometry of phenylboronic acid
Open Research DataData presents molecular geometry of the ground singlet state of phenylboronic acid. The geometry was obtained via DFT calculations using Becke–Lee–Yang–Parr density functional (B3LYP) with the balanced polarized triple-zeta def2-TZVP basis set. Geometry is provided in the XYZ file format.
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Molecular geometry of hexachlorobenzene
Open Research DataPresented data shows molecular geometry of the ground singlet state of hexachlorobenzene and hexachlorobenzene with potassium atom in 10 angstrom distance. The geometry was obtained via MP2 and CCSD calculations using balanced polarized triple-zeta def2-TZVP basis set. Geometry is provided in the XYZ file format.
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Equilibrium constants (Keq) of reforming reactions
Open Research DataThe equilibrium constants (K) of reforming reactions in SOFC were supplied with this dataset
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Sudden death of effective entanglement
PublicationSudden death of entanglement is a well-known effect resulting from the finite volume of separable states. We study the case when the observer has a limited measurement capability and analyze the effective entanglement (i.e., entanglement minimized over the output data). We show that in the well-defined system of two quantum dots monitored by single-electron transistors, one may observe a sudden death of effective entanglement when...
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Limitations of WSSUS modeling of stationary underwater acoustic communication channel
PublicationPerformances of underwater acoustic communication (UAC) systems are strongly related to specific propagation conditions of the underwater channel. Due to their large variability, there is a need for adaptive matching of the UAC systems signaling to the transmission properties of the channel. This requires a knowledge of instantaneous channel characteristics, in terms of the specific parameters of stochastic models. The wide-sense...
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Redox State Sensitive Spectroscopy of the Model Compound [(H-dcbpy)(2)Ru-II(NCS)(2)](2-) (dcbpy=2,2 '-Bipyridine-4,4 '-dicarboxylato)
PublicationThe charge transfer reaction mechanism in a ruthenium polypyridine model complex with isothiocyanato ligands, i.e., [(H-dcbpy)(2)Ru(NCS)(2)](2-) 2Bu(4)N(+) (Ru2H) (dcbpy = 2,2'-bipyridine-4,4'-dicarboxylato), has been investigated by combining UV-vis absorption, resonance Raman spectroscopy, and electrochemical methods. Understanding the photophysics of light-harvesting complexes of this class is an indispensable prerequisite to...
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BODIPY‐Perylene Charge Transfer Compounds; Sensitizers for Triplet‐Triplet Annihilation Up‐conversion
PublicationBODIPY heterochromophores, asymmetrically substituted with perylene and/or iodine at the 2 and 6 positions were prepared and investigated as sensitizers for triplet-triplet annihilation up conversion (TTA-UC). Single-crystal X-ray crystallographic analyses show that the torsion angle between BODIPY and perylene units lie between 73.54 and 74.51, though they are not orthogonal. Both compounds show intense, charge transfer absorption...
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Geometry optimization of steroid sulfatase inhibitors - the influence on the free binding energy with STS
PublicationIn the paper we review the application of two techniques (molecular mechanics and quantum mechanics) to study the influence of geometry optimization of the steroid sulfatase inhibitors on the values of descriptors coded their chemical structure and their free binding energy with the STS protein. We selected 22 STS-inhibitors and compared their structures optimized with MM+, PM7 and DFT B3LYP/6–31++G* approaches considering separately...
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Autocorrelation function for the chosen effective potential of the diatomic silver anion
Open Research DataThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
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An Analysis of Periodic Arrangements of Cylindrical Objects of Arbitrary Convex Cross Sections with the Use of Field Matching Method
PublicationA problem of electromagnetic wave scattering from multilayered frequency selective surfaces is presented. Each surface is composed of periodically arranged cylindrical posts of arbitrary convex cross-section. The method of analysis is based on the direct field matching technique for a single cell, and the transmission matrix method with the lattice sums technique for periodic arrangement of scatterers.
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Euilibrium composition of CH4-CO2-CO-H2-H2O-C system under biogas reforming conditions
Open Research DataThe equilibrium compositions of CH4, CO2, CO, H2, H2O and C under the biogas mixture reforming were supplied with this dataset
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List of initial and final geometries of hybrid organic-inborganic perovskites
Open Research DataList of initial and optimized geometries of hybrid organic-inorganic perovskites. Calculations were performed on DFT level of theory. Those results were reported in the Influence of Orientational Disorder on the Optical Absorption Properties of the Hybrid Metal‐Halide Perovskite CH3NH3PbI3 publication. Geometries, HOMO, LUMO, Band gap energies are concatenated...
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Dirac fermions and possible weak antilocalization in LaCuSb2
PublicationLayered heavy-metal square-lattice compounds have recently emerged as potential Dirac fermion materials due to bonding within those sublattices. We report quantum transport and spectroscopic data on the layered Sb square-lattice material LaCuSb2. Linearly dispersing band crossings, necessary to generate Dirac fermions, are experimentally observed in the electronic band structure observed using angle-resolved photoemission spectroscopy,...
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Reexamination of the decoherence of spin registers
PublicationWe revisit the decoherence process of a multiqubit register interacting with a thermal bosonic bath. We generalize the previous studies by considering not only the register’s behavior but also a part of its environment. In particular, we are interested in information flow from the register to the environment, which we describe using recently introduced multipartite quantum state structures called spectrum broadcast structures....
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A Comprehensive Experimental and Theoretical Study on the[{(η5-C5H5)2Zr[P(µ-PNEt2)2P(NEt2)2P]}2O Crystalline System
PublicationThe structure of tetraphosphetane zirconium complex C52H100N8OP10Zr21 was determined by single crystal X-ray diffraction analysis. The crystal belongs to the monoclinic system, space group P21/c, with a = 19.6452(14), b = 17.8701(12), c = 20.7963(14)Å, α = γ = 90°, β = 112.953(7)°, V = 6722.7(8)Å3, Z = 4. The electronic structure of the organometallic complex has been characterized within the framework of Quantum Chemical Topology....
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Waves in a short cable at low frequencies, or just hand-waving? What does physics say? (Invited paper)
PublicationWe address the question of low-frequency signals in a short cable, which are often considered as waves in engineering calculations. Such an assumption violates several laws of physics, but exact calculations can be carried out via linear network theory.
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New kagome prototype materials: discovery of KV3Sb5, RbV3Sb5, and CsV3Sb5
PublicationIn this work, we present our discovery and characterization of a new kagome prototype structure, KV3Sb5. We also present the discovery of the isostructural compounds RbV3Sb5 and CsV3Sb5. All materials exhibit a structurally perfect two-dimensional kagome net of vanadium. Density-functional theory calculations indicate that the materials are metallic, with the Fermi level in close proximity to several Dirac points. Powder and single-crystal...
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Anionic states of C6Cl6 probed in electron transfer experiments
PublicationThis is the first comprehensive investigation on the anionic species formed in collisions of fast neutral potassium (K) atoms with neutral hexachlorobenzene (C6Cl6) molecules in the laboratory frame range from 10 up to 100 eV. In such ion-pair formation experiments, we also report a novel K+ energy loss spectrum obtained in the forward scattering giving evidence of the most accessible electronic states. The vertical electron affinity...
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AFM and SSRM investiagtion of carbon nanowalls properties
Open Research DataStructures with limited dimensionality are of great interest in modern nanotechnology. The properties of these objects are used, among others, for the construction of modern displays or as a base for quantum computers. Carbon nanowalls, which are the subject of the imaging results contained in this collection, are also considered interesting building...
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The luminescence study of (C10H16N)2MnBr4 Organic–Inorganic Hybrid
Open Research DataOrganic–inorganic hybrid metal halides have recently attracted attention in the global research field for their bright light emission, tunable photoluminescence wavelength, and convenient synthesis method. This study reports the detailed properties of (C10H16N)2MnBr4, which emits bright green light with a high photoluminescence quantum yield. Results...
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Properties of ordered titanium templates covered with Au thin films for SERS applications
PublicationtCurrently, roughened metal nanostructures are widely studied as highly sensitive Raman scattering sub-strates that show application potential in biochemistry, food safety or medical diagnostic. In this workthe structural properties and the enhancement effect due to surface enhanced Raman scattering (SERS) ofhighly ordered nano-patterned titanium templates covered with thin (5–20 nm) gold films are reported.The templates are formed...
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Euilibrium composition of CH4-CO2-CO-H2-H2O-C system for CO2/H2/H2O methanation
Open Research DataThe equilibrium compositions of CH4, CO2, CO, H2, H2O and C under the methanation reaction of 1:2 CO:H2 syngas mixtures were supplied with this dataset
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Cykl wykładów o sztucznej inteligencji
EventsAI Bay i DIH4.AI zapraszają na seminarium z cyklem wykładów dotyczących wykorzystania sztucznej inteligencji w naukach fizycznych, inżynierii materiałowej, nanotechnologii oraz informatyce kwantowej.
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Modelling of the Heat Flux Density Distribution for Laser Beam Welding
PublicationGreat interest of the laser beam welding in industry is a new theoretical task, making planning the welding procedure specification and the quality control of welded joints easier. Estimating and calculating the dimensions of a weld pool and temperature distribution near weld mainly concern heat source modelling. In the presented work calculations of welding pool shape and thermal field for cylindrical-powered-normally model of...
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From unextendible product bases to genuinely entangled subspaces
PublicationUnextendible product bases (UPBs) are interesting mathematical objects arising in composite Hilbert spaces that have found various applications in quantum information theory, for instance in a construction of bound entangled states or Bell inequalities without quantum violation. They are closely related to another important notion, completely entangled subspaces (CESs), which are those that do not contain any fully separable pure...
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Information transfer during the universal gravitational decoherence
PublicationRecently Pikovski et al. (Nat Phys 11:668, 2015) have proposed in an intriguing universal decoherence mechanism, suggesting that gravitation may play a conceptually important role in the quantum-to-classical transition, albeit vanishingly small in everyday situations. Here we analyze information transfer induced by this mechanism. We show that generically on short time-scales, gravitational decoherence leads to a redundant information...
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Euilibrium composition of CH4-CO2-CO-H2-H2O-C system under various compositions syngas methanation
Open Research DataThe equilibrium compositions of CH4, CO2, CO, H2, H2O and C under the methanation reaction of various syngas mixtures (different CO/H2 ratio) were supplied with this dataset
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Euilibrium composition of CH4-CO2-CO-H2-H2O system for CO2/H2/H2O methanation
Open Research DataThe equilibrium compositions of CH4, CO2, CO, H2, H2O without C under the methanation reaction of 1:2 CO:H2 syngas mixtures were supplied with this dataset
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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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Simplified Approach for Broadband RF Testing of Low Loss Magneto-Dielectric Samples
PublicationIn this paper, an attractive measurement techniqueis proposed to retrieve the broadband permittivity and permeabil-ity of the magneto-dielectric materials. The proposed techniqueis quite novel which mitigates the major problems associatedwith the conventional broadband RF material characterizationtechniques such as numerical instability and phase uncertaintywhen the length of the sample exceeds...
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Colored Tattoo Ink Screening Method with Optical Tissue Phantoms and Raman Spectroscopy
PublicationDue to the increasing popularity of tattoos among the general population, to ensure their safety and quality, there is a need to develop reliable and rapid methods for the analysis of the composition of tattoo inks, both in the ink itself and in already existing tattoos. This paper presents the possibility of using Raman spectroscopy to examine tattoo inks in biological materials. We have developed optical tissue phantoms mimicking...
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Influence of windsurfing fin stiffness distribution on the lift-drag characteristics
PublicationThis article addresses the problem of determining the hydromechanical loads generated by flexible hydrofoils. The research was done on the example of the composite windsurfing fin for the RS:X monotype class. Despite the assumption of fins identity, everyday practice showed that variations of mechanical properties occur and strongly affect their performance. Therefore, we decided to study the differences between the windsurfing...
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Nonreciprocal properties of elliptical ferrite coupled line junction
PublicationIn this paper the nonreciprocal properties of el-liptical ferrite coupled line (EFCL) junction are examined. In the analysis the technique combining spectral-domain approach (SDA) with coupled-mode method (CMM) is applied. The nu-merical results concerning gyromagnetic coupling coefficient of ferrite coupled lines and scattering matrix of EFCL junction are presented. The obtained results are validated with the use of commercial...
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Prediction of flow boiling heat transfer coefficient for carbon dioxide in minichannels and conventional channels
PublicationIn the paper presented are the results of calculations using authors own model to predict heat transfer coefficient during flow boiling of carbon dioxide. The experimental data from various resea rches were collected. Calculations were conducted for a full range of quality variation and a wide range of mass velocity. The aim of the study was to test the sensitivity of the in-house model. The results show the importance of taking into...
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A tetragonal polymorph of SrMn2P2 made under high pressure – theory and experiment in harmony
PublicationFollowing the predictions of total energy calculations, a tetragonal SrMn2P2 phase is proposed and successfully formed under high pressure. At ambient pressure, SrMn2P2 adopts the primitive trigonal La2O3 structure type (space group P[3 with combining macron]m1). However, the results of total energy calculations indicate that SrMn2P2 should be more stable in the tetragonal ThCr2Si2 structure type (space group I4/mmm) than in its...