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Search results for: DIPOLE-BOUND STATES
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Unraveling the role of boron dimers in the electrical anisotropy and superconductivity in boron-doped diamond
PublicationWe use quantum mechanics (QM) to determine the states formed by B dopants in diamond. We find that isolated B sites prefer to form BB dimers and that the dimers pair up to form tetramers (BBCBB) that prefer to aggregate parallel to the (111) surface in the <110> direction, one double layer below the H-terminated surface double layer. These tetramers lead to metallic character (Mott metal Insulator Transition) with holes in the...
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Biocompatibility and potential functionality of lanthanum-substituted cobalt ferrite spinels
PublicationBulk and nanostructurized lanthanum-cobalt spinels have attracted a lot of interest from researchers, due to their unique physical and chemical properties as well as functionalities, which are interesting for biomedical and electronic industries. In this manuscript we show that introducing small lanthanum (La3+) content can tune magnetic, electronic and cytotoxic properties of the CoFe2− xLaxO4 system (x ≤ 0.1). The mechanisms...
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Theory versus experiment for vacuum Rabi oscillations in lossy cavities
PublicationThe 1996 experiment by Brune et al. [Phys. Rev. Lett. 76, 1800 (1996)] on vacuum Rabi oscillation is analyzed by means of alternative models of atom-reservoir interaction. Agreement with experimental Rabi oscillation data can be obtained if one defines jump operators in the dressed-state basis and takes into account thermal fluctuations between dressed states belonging to the same manifold. Such low-frequency transitions could...
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The electronic structure of p-xylylene and its reactivity with vinyl molecules
PublicationThe electronic states of p-xylylene molecule were described at the multi-configurational CASSCF/MRMP2 level of theory. The closed-shell singlet state representing the quinoidal p-xylylene molecule was pre-dicted to be the ground electronic state whereas the triplet (benzoidal) and the singlet open-shell states were found to be much higher in energy (by 159 and 423 kJ/mol, respectively, as found at the CASSCF(8,8)/6-31+G(d) level)....
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Magnetic switching of Kerker scattering in spherical microresonators
PublicationMagneto-optical materials have become a key tool in functional nanophotonics, mainly due to their ability to offer active tuning between two different operational states in subwavelength structures. In the long-wavelength limit, such states may be considered as the directional forward- and back-scattering operations, due to the interplay between magnetic and electric dipolar modes, which act as equivalent Huygens sources. In this...
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Non-Perfect Propagation of Information to a Noisy Environment with Self-Evolution
PublicationWe study the non-perfect propagation of information for evolving a low-dimensional environment that includes self-evolution as well as noisy initial states and analyse the interrelations between the degree of objectivization and environment parameters. In particular, we consider an analytical model of three interacting qubits and derive its objectivity parameters. The numerical analysis shows that the quality of the spectrum broadcast...
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Review of International Standards and Policy Guidelines for Smart Sustainable Cities
PublicationSmart cities are often criticized for preoccupation with technology, for ignoring the negative effects of technology, for irrelevance to the needs of the poor, and for ubiquitous data collection creating perfect conditions for surveillance societies and autocratic states. In response, cities pursue smartness and sustainability simultaneously, becoming global (by participation in global digital networks) and local (by addressing...
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Receptor for advanced glycation end‐products: Biological significance and imaging applications
PublicationThe receptor for advanced glycation end-products (RAGE or AGER) is a transmembrane, immunoglobulin-like receptor that, due to its multiple isoform structures, binds to a diverse range of endo- and exogenous ligands. RAGE activation caused by the ligand binding initiates a cascade of complex pathways associated with producing free radicals, such as reactive nitric oxide and oxygen species, cell proliferation, and immunoinflammatory...
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Emotion recognition and its application in software engineering
PublicationIn this paper a novel application of multimodal emotion recognition algorithms in software engineering is described. Several application scenarios are proposed concerning program usability testing and software process improvement. Also a set of emotional states relevant in that application area is identified. The multimodal emotion recognition method that integrates video and depth channels, physiological signals and input devices...
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Experimental Extraction of Secure Correlations from a Noisy Private State
PublicationWe report experimental generation of a noisy entangled four-photon state that exhibits a separation between the secure key contents and distillable entanglement, a hallmark feature of the recently established quantum theory of private states. The privacy analysis, based on the full tomographic reconstruction of the prepared state, is utilized in a proof-of-principle key generation. The inferiority of distillation-based strategies...
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Enhanced trap-assisted recombination in organic semiconductors
PublicationAn analytical model to describe the interaction of excitons and charge transfer states with deep traps is formulated for the case of molecular materials. Here, we have considered the influence of a trap-assisted recombination on this phenomenon. The final expression for the effective recombination rate has been derived from the Shockley–Read–Hall theory and kinetic equations which characterize different photophysical processes....
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Usefulness of Keystroke Dynamics Features in User Authentication and Emotion Recognition
PublicationThe study presented in the article focuses on keystroke dynamics analysis applied to recognize emotional states and to authenticate users. An overview of some studies and applications in these areas is presented. Then, an experiment is described, i.e. the way of collecting data, extracting features, training classifiers and finding out the most appropriate feature subsets. The results show that it is difficult to indicate a universal...
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mRNA adenosine methylase (MTA) deposits m 6 A on pri-miRNAs to modulate miRNA biogenesis in Arabidopsis thaliana
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Lessons from application of the UNRES force field to predictions of structures of CASP10 targets
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A method for optimizing potential-energy functions by a hierarchical design of the potential-energy landscape: Application to the UNRES force field
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Recent improvements in prediction of protein structure by global optimization of a potential energy function
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Folding kinetics of WW domains with the united residue force field for bridging microscopic motions and experimental measurements
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Physics-based protein-structure prediction using a hierarchical protocol based on the UNRES force field: Assessment in two blind tests
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Conformation-family Monte Carlo: A new method for crystal structure prediction
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Population dynamics of Baltic herring since the Viking Age revealed by ancient DNA and genomics
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Quantum communication complexity advantage implies violation of a Bell inequality
PublicationWe obtain a general connection between a quantum advantage in communication complexity and non-locality. We show that given any protocol offering a (sufficiently large) quantum advantage in communication complexity, there exists a way of obtaining measurement statistics which violate some Bell inequality. Our main tool is port-based teleportation. If the gap between quantum and classical communication complexity can grow arbitrarily...
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Effect of electron count and chemical complexity in the Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor
PublicationHigh-entropy alloys are made from random mixtures of principal elements on simple lattices, stabilized by a high mixing entropy. The recently discovered body-centered cubic (BCC) Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor appears to display properties of both simple crystalline intermetallics and amorphous materials; e.g., it has a well-defined superconducting transition along with an exceptional robustness against disorder....
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The supramolecular organization of self-assembling chlorosomal bacteriochlorophyll c, d, or e mimics
PublicationBacteriochlorophylls (BChls) c, d, and e are the main light-harvesting pigments of green photosynthetic bacteria that self-assemble into nanostructures within the chlorosomes forming the most efficient antennas of photosynthetic organisms. All previous models of the chlorosomal antennae, which are quite controversially discussed because no single crystals could be grown so far from these organelles, involve a strong hydrogen-bonding...
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Torsional elasticity and energetics of F1-ATPase
PublicationFoF1-ATPase is a rotary motor protein synthesizing ATP from ADP driven by a cross-membrane proton gradient. The proton flow through the membrane-embedded Fo generates the rotary torque that drives the rotation of the asymmetric shaft of F1. Mechanical energy of the rotating shaft is used by the F1 catalytic subunit to synthesize ATP. It was suggested that elastic power transmission with transient storage of energy in some compliant...
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How acidic amino acid residues facilitate DNA target site selection
PublicationDespite the negative charge of the DNA backbone, acidic residues (Asp/Glu) commonly participate in the base readout, with a strong preference for cytosine. In fact, in the solved DNA/protein structures, cytosine is recognized almost exclusively by Asp/Glu through a direct hydrogen bond, while at the same time, adenine, regardless of its amino group, shows no propensity for Asp/Glu. Here, we analyzed the contribution of Asp/Glu...
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Large Hall and Nernst responses from thermally induced spin chirality in a spin-trimer ferromagnet
PublicationThe long-range order of noncoplanar magnetic textures with scalar spin chirality (SSC) can couple to conduction electrons to produce an additional (termed geometrical or topological) Hall effect. One such example is the Hall effect in the skyrmion lattice state with quantized SSC. An alternative route to attain a finite SSC is via the spin canting caused by thermal fluctuations in the vicinity of the ferromagnetic ordering transition....
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Crystal structures of the DsbG disulfide isomerase reveal an unstable disulfide
PublicationDsb proteins control the formation and rearrangement of disulfide bonds during the folding of secreted and membrane proteins in bacteria. DsbG, a member of this family, has disulfide bond isomerase and chaperone activity. Here, we present two crystal structures of DsbG at 1.7- and 2.0-Angstrom resolution that are meant to represent the reduced and oxidized forms, respectively. The oxidized structure, however, reveals a mixture...
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Cold recycled mixtures for binder courses - laboratory evaluation of mechanical properties
PublicationCold recycled mixtures composed with cement and bituminous emulsion are nowadays commonly used material for base layer. Typical pavement with cold recycled mixtures usually consists of two asphalt courses (wearing and binding course) constructed over cold recycled base. Therefore the next step in cold recycling is possibility of design of binding courses with recycled materials, but with potential to obtain high quality mixtures...
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Number of registered BEV and PHEV vehicles in 2011-2016 (in thousands)
Open Research DataThere are three main types of vehicles that are generally regarded as an electric car. These include:
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Theory of valence-band and core-level photoemission from plutonium dioxide
PublicationThe correlated-band theory implemented as a combination of the local-density approximation with the dynamical mean-field theory is applied to PuO2. An insulating electronic structure, consistent with the experimental valence-band photoemission spectra, is obtained. The calculations yield a nonmagnetic ground state that is characterized by a noninteger filling of the plutonium 5f shell. The noninteger filling as well as the satellites...
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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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Magnetizabilities of relativistic hydrogenlike atoms in some arbitrary discrete energy eigenstates
PublicationWe present the results of numerical calculations of magnetizability of the relativistic hydrogenlike atoms. Exploiting the analytical formula for $\chi$ we have found the values of the magnetizability for the ground state and for the first and the second set of excited states of the atom. The results for ions with the atomic number $0
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Emotion Recognition and Its Applications
PublicationThe paper proposes a set of research scenarios to be applied in four domains: software engineering, website customization, education and gaming. The goal of applying the scenarios is to assess the possibility of using emotion recognition methods in these areas. It also points out the problems of defining sets of emotions to be recognized in different applications, representing the defined emotional states, gathering the data and...
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Why does the Agile leader mindset matter the most?
Open Research DataThe literature widely states that agility is not as much an issue of the technological-methodological management approach as it is an issue of an employee’s mindset. Given that leaders play a pivotal role in any organization, this study underscores the crucial role of the agile mindset of leaders. It aims to uncover how agile mindset leaders influence...
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Forecast of basic fuel prices in imports to Poland (constant prices in USD in 2007)
Open Research DataThis dataset presents price growth forecasts for conventional energy sources. It should be noted that the Ministry of Economy forecasts a more than two-fold increase in oil prices (although these forecasts may be greatly underestimated) over 23 years, an almost two-fold increase in natural gas prices and a 40% increase in coal prices.
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Photosensitization of TiO2 and SnO2 by Artificial Self-Assembling Mimics of the Natural Chlorosomal Bacteriochlorophylls
PublicationOf all known photosynthetic organisms, the green sulfur bacteria are able to survive under the lowest illumination conditions due to highly efficient photon management and exciton transport enabled by their special organelles, the chlorosomes, which consist mainly of self-assembled bacteriochlorophyll c, d, or e molecules. A challenging task is to mimic the principle of self-assembling chromophores in artificial light-harvesting...
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Properties of water in the region between a tubulin dimer and a single motor head of kinesin
PublicationA kinesin is a molecular motor that can perform movement on a microtubule track in a stepping-like manner. This motion is connected with processes of association and dissociation of kinesin and tubulin. Water is an important participant in these kinds of molecular interactions. This is why we have decided to investigate the dynamical and structural properties of water in the region between the kinesin catalytic domain and the tubulin...
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Cross sections for electron collision with pyridine [C5H5N] molecule
PublicationThe absolute grand -total cross section (TCS) for electron scattering from pyridine, C5H5N, molecules has been measured at impact energies from 0.6 to 300 eV in the linear electron-transmission experiment. The obtained TCS energy dependence appears to be typical for targets of high electric-dipole moment; the cross section generally decreases with rising energy, except for the 3–20 eV range, where a broad enhancement peaked near...
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Facilitating free travel in the Schengen area—A position paper by the European Association for Biometrics
PublicationDue to migration, terror-threats and the viral pandemic, various EU member states have re-established internal border control or even closed their borders. European Association for Biometrics (EAB), a non-profit organisation, solicited the views of its members on ways which biometric technologies and services may be used to help with re-establishing open borders within the Schengen area while at the same time mitigating any adverse...
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Improving performance of large thrust bearings through modeling and experimentation
PublicationLarge thrust bearings are highly loaded machine elements and their failures cause serious losses. Start ups and stoppages of the bearing under load are specially critical regimes of operation. Load carrying capacity depends on the profile of the oil gap. In transient states this profile is also changing. In the design of large thrust bearings minimizing thermo-elastic deformations is an important goal, which can be accomplished...
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Geminate-pair dissociation yield in systems with exponential energetic disorder — A Monte Carlo study
PublicationGeminate electron–hole recombination in systems with exponential energetic disorder is studied by Monte Carlo method. The field and temperature dependencies of geminate-pair dissociation probability are calculated. It is established that the dissociation yield of carrier pairs depends mainly on the extent of carrier thermalization, which influences the Einstein relationship. The approximate limiting temperature is given by Te =...
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External Security Strategies of Belarus
PublicationUnder President Lukashenko, three Belarusian national security strategies have been announced: the first in 1995, the second in 2001 and the third in 2011. The first proposal, formulated after Lukashenko’s victory in the presidential elections in 1994, outlined Belarus as a neutral state, unbound to any military block in the absence of external enemies. The direction of the foreign policy pursued by the president of Belarus was...
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From the multiple frequency tracker to the multiple frequency smoother
PublicationThe problem of extraction/elimination of nonstationary sinusoidalsignals from noisy measurements is considered. This problem is usually solved using adaptive notch filtering (ANF)algorithms. It is shown that the accuracy of frequency estimates can be significantly increased if the results obtained from ANF are backward-time filtered by an appropriately designed lowpass filter. The resulting adaptive notch smoothing (ANS)algorithm...
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Partial dominated schedules and minimizing the total completion time of deteriorating jobs
PublicationA problem of scheduling deteriorating jobs on a single processor is considered. The processing time of a job is given by a function pi=ai+bisi, where si is the starting time of the job, ai>=0, bi>=0, for i=1,...,n. Jobs are non-preemptive and independent and there are neither ready times nor deadlines. The goal is to minimize the total weighted completion time. We show how to employ the concept of non-dominated schedules to construct...
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99mTc-Galacto-RGD2: A Novel 99mTc-Labeled Cyclic RGD Peptide Dimer Useful for Tumor Imaging
PublicationThis study sought to evaluate [99mTc(HYNIC-Galacto-RGD2)-(tricine)(TPPTS)] (99mTc-Galacto-RGD2: HYNIC = 6-hydrazinonicotinyl; Galacto-RGD2 = Glu[cyclo[Arg-Gly-Asp-D-Phe-Lys(SAA-PEG2-(1,2,3-triazole)-1-yl-4-ethylamide)]]2 (SAA = 7-amino-L-glycero-L-galacto-2,6-anhydro-7-eoxyheptanamide, and PEG2 = 3,6-dioxaoctanoic acid); and TPPTS = trisodium triphenylphosphine-3,3',3''-trisulfonate) as a new radiotracer for tumor imaging. Galacto-RGD2...
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Nanotubular oxide layers and hydroxyapatite coatings on ‘Ti–13Zr–13Nb’ alloy
PublicationThe presented research was aimed to determine the mechanical properties of the nanotubular oxide layer covered with hydroxyapatite coating. The Ti–13Zr–13Nb alloy was oxidised in 1M phosphoric acid with an addition of 0?5% HF for HF solution at 20 V voltage. The electrochemically assisted deposition of hydroxyapatite was performed at cyclic polarisation in NH4H2PO4 and CaCl2 solution at 80uC. The mechanical properties were determined...
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Elemental and tight monogamy relations in nonsignaling theories
PublicationPhysical principles constrain the way nonlocal correlations can be distributed among distant parties. These constraints are usually expressed by monogamy relations that bound the amount of Bell inequality violation observed among a set of parties by the violation observed by a different set of parties. We prove here that much stronger monogamy relations are possible for nonsignaling correlations by showing how nonlocal correlations...
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Collision-free network exploration
PublicationMobile agents start at different nodes of an n-node network. The agents synchronously move along the network edges in a collision-free way, i.e., in no round two agents may occupy the same node. An agent has no knowledge of the number and initial positions of other agents. We are looking for the shortest time required to reach a configuration in which each agent has visited all nodes and returned to its starting location. In...
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On-line Search in Two-Dimensional Environment
PublicationWe consider the following on-line pursuit-evasion problem. A team of mobile agents called searchers starts at an arbitrary node of an unknown network. Their goal is to execute a search strategy that guarantees capturing a fast and invisible intruder regardless of its movements using as few searchers as possible. As a way of modeling two-dimensional shapes, we restrict our attention to networks that are embedded into partial grids:...
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Modelling of steady state and transient performance of the synchronous generator considering harmonic distortions caused by non-uniform saturation of the pole shoe
PublicationIn this paper a synchronous generator model is described. This model is developed on the assumption that in loaded and no load conditions the saturation effect affects the pole shoe in a different way. The developed model is based on the multiple saliency model and is formulated using winding function approach in machine variables. The influence of the non-uniform saturation of the pole shoe in load conditions on the performance...