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Search results for: AMBIGUOUS RESTRAINTS, COARSE-GRAINED MODELS, NMR-ASSISTED PROTEIN-STRUCTURE MODELING, UNRES
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Optimization of the UNRES Force Field by Hierarchical Design of the Potential-Energy Landscape. 3. Use of Many Proteins in Optimization
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Reliable computationally-efficient behavioral modeling of microwave passives using deep learning surrogates in confined domains
PublicationThe importance of surrogate modeling techniques has been steadily growing over the recent years in high-frequency electronics, including microwave engineering. Fast metamodels are employed to speedup design processes, especially those conducted at the level of full-wave electromagnetic (EM) simulations. The surrogates enable massive system evaluations at nearly EM accuracy and negligible costs, which is invaluable in parameter...
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Why is the cubic structure preferred in newly formed ice?
PublicationMolecular dynamics was employed to explain the preference for the cubic structure in newly formed crystals of ice. The results showed that in supercooled liquid water the molecules connected by hydrogen bonds are more likely to adopt relative orientations similar to the ones characteristic for cubic ice. The observed preference for certain relative orientations of molecules in the hydrogen-bonded pairs results in the higher probability...
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Isolation and structure of a covalent cross-link adduct between mitomycin C and DNA
PublicationA DNA cross-link adduct of the antitumor agent mitomycin C (MC) to DNA has been isolated and characterized; the results provide direct proof for bifunctional alkylation of DNA by MC. Exposure of MC to Micrococcus luteus DNA under reductive conditions and subsequent nuclease digestion yielded adducts formed between MC and deoxyguanosine residues. In addition to the two known monoadducts, a bisadduct was obtained. Reductive MC activation...
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Influence of dopants on structure of polycrystalline bismuth niobate
PublicationBismuth niobate (BiNbO4) has attracted attention as a low-fired ceramics with promising microwave application potential. BiNbO4 ceramics was fabricated by mixed oxide method and sintered at temperature T<1000˚C. As the sintering aids a small amount of CuO oxide was used. The crystalline structure of the ceramic samples was examined by X-ray diffraction method at room temperature. The Rietveld refinement method was used for analysis...
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Justification of models of changing project environment for harvesting grain, oilseed and legume crops
PublicationAn analysis of the condition of implementation of projects in agricultural production is carried out. The disadvantages of existing methods and models of planning of the content and time of execution of works in the projects, which mostly do not take into account the changing components of their project environment, are substantiated. The proposed methodology for justifying the models of a changing project environment for harvesting...
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Evaluation of Foundation Input Motions Based on Kinematic Interaction Models
PublicationThe present study was designed to demonstrate the importance of baseslab averaging and embedment effects on the foundation-level input motions due to earthquake excitations. Evaluation of foundation-level input motions based on the most commonly adopted kinematic interaction models are presented. In order to conduct this investigation, original records of horizontal accelerations for two casestudy buildings were utilized. Computed...
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Signal propagation in electromagnetic media described by fractional-order models
PublicationIn this paper, signal propagation is analysed in electromagnetic media described by fractional-order (FO) models (FOMs). Maxwell’s equations with FO constitutive relations are introduced in the time domain. Then, their phasor representation is derived for one-dimensional case of the plane wave propagation. With the use of the Fourier transformation, the algorithm for simulation of the non-monochromatic wave propagation is introduced....
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Fast Multi-Objective Optimization of Narrow-Band Antennas Using RSA Models and Design Space Reduction
PublicationComputationally efficient technique for multi-objective design optimization of narrow-band antennas is presented. In our approach, the corrected low-fidelity antenna model (obtained through coarse-discretization EM simulations) is enhanced using frequency scaling and response correction, sampled, and utilized to obtain a fast response surface approximation (RSA) antenna surrogate. The RSA model is constructed in the reduced design space....
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Which Curve Fits Best: Fitting ROC Curve Models to Empirical Credit-Scoring Data
PublicationIn the practice of credit-risk management, the models for receiver operating characteristic (ROC) curves are helpful in describing the shape of an ROC curve, estimating the discriminatory power of a scorecard, and generating ROC curves without underlying data. The primary purpose of this study is to review the ROC curve models proposed in the literature, primarily in biostatistics, and to fit them to actual credit-scoring ROC data...
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Inverse Modeling and Optimization of CSRR-based Microwave Sensors for Industrial Applications
PublicationDesign optimization of multivariable resonators is a challenging topic in the area of microwave sensors for industrial applications. This paper proposes a novel methodology for rapid re-design and parameter tuning of complementary split-ring resonators (CSRRs). Our approach involves inverse surrogate models established using pre-optimized resonator data as well as analytical correction techniques to enable rapid adjustment of geometry...
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Function and Frustration of Multi-Drug ABC Exporter Protein and Design of Model Proteins for Drug Delivery Using Protein Hydration Thermodynamics
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Analysis of Reconstituted Tripartite Complex Supports Avidity-based Recruitment of Hsp70 by Substrate Bound J-domain Protein
PublicationHsp70 are ubiquitous, versatile molecular chaperones that cyclically interact with substrate protein(s). The initial step requires synergistic interaction of a substrate and a J-domain protein (JDP) cochaperone, via its J-domain, with Hsp70 to stimulate hydrolysis of its bound ATP. This hydrolysis drives conformational changes in Hsp70 that stabilize substrate binding. However, because of the transient nature of substrate and JDP...
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GIS-based hydrodynamic modeling for urban flood mitigation in fast-growing regions: a case study of Erbil, Kurdistan Region of Iraq
PublicationFloods threaten urban infrastructure, especially in residential neighborhoods and fast-growing regions. Flood hydrodynamic modeling helps identify flood-prone locations and improve mitigation plans' resilience. Urban floods pose special issues due to changing land cover and a lack of raw data. Using a GIS-based modeling interface, input files for the hydrodynamic model were developed. The physical basin's properties were identified...
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Inverse and forward surrogate models for expedited design optimization of unequal-power-split patch couplers
PublicationIn the paper, a procedure for precise and expedited design optimization of unequal power split patchcouplers is proposed. Our methodology aims at identifying the coupler dimensions that correspond to thecircuit operating at the requested frequency and featuring a required power split. At the same time, thedesign process is supposed to be computationally efficient. The proposed methodology involves two typesof auxiliary models (surrogates):...
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UV-assisted fluctuation-enhanced gas sensing by ink-printed MoS2 devices
PublicationIn this work, MoS2 flakes were printed on ceramic substrates and investigated toward 1–10 ppm of nitrogen dioxide (NO2), 2–12 ppm of ammonia (NH3), and 2–12 ppm acetone (C3H6O) under UV light (275 nm). The structure of overlapping MoS2 flakes and UV light assistance affected high responsivity to NO2 when DC resistance was monitored, and superior sensitivity to NH3 was obtained from the low-frequency noise spectra. MoS2 exhibited...
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Evaluation of foundation input motions based on kinematic interaction models
PublicationThe present study was designed to demonstrate the importance of base-slab averaging and embedment effects on the foundation-level input motions due to earthquake excitations. Evaluation of foundation-level input motions based on the most commonly adopted kinematic interaction models are presented. In order to conduct this investigation, original records of horizontal accelerations for two case-study buildings were utilized. Computed...
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Examining Quality of Hand Segmentation Based on Gaussian Mixture Models
PublicationResults of examination of various implementations of Gaussian mix-ture models are presented in the paper. Two of the implementations belonged to the Intel’s OpenCV 2.4.3 library and utilized Background Subtractor MOG and Background Subtractor MOG2 classes. The third implementation presented in the paper was created by the authors and extended Background Subtractor MOG2 with the possibility of operating on the scaled version of...
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Turbulence models impact on the flow and thermal analyses of jet impingement
PublicationAccurate numerical reconstruction of heat and mass transfer processes in particular applications, such a jet impingement, is difficult to obtain even with the use of modern computational methods. In the proposed paper, the flow and thermal phenomena occurring during single minijet impingement on the flat, concave and convex, heated surfaces were considered. Problem of impingement on non-flat surface, still not common and purely...
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Ultrafine-Grained Ti-31Mo-Type Composites with HA and Ag, Ta2O5 or CeO2 Addition for Implant Applications
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Influence of 45S5 Bioglass addition on microstructure and properties of ultrafine grained (Mg-4Y-5.5Dy-0.5Zr) alloy
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Modeling the global atmospheric transport and deposition of mercury to the Great Lakes
PublicationMercury contamination in the Great Lakes continues to have important public health and wildlife ecotoxicology impacts, and atmospheric deposition is a significant ongoing loading pathway. The objective of this study was to estimate the amount and source-attribution for atmospheric mercury deposition to each lake, information needed to prioritize amelioration efforts. A new global, Eulerian version of the HYSPLIT-Hg model was used...
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Minimal parameter implicit solvent model for ab initioelectronic-structure calculations
PublicationAbstract - We present an implicit solvent model for ab initio electronic-structure calculations which is fully self-consistent and is based on direct solution of the nonhomogeneous Poisson equation. The solute cavity is naturally defined in terms of an isosurface of the electronic density according to the formula of Fattebert and Gygi (J. Comput. Chem., 23 (2002) 662). While this model depends on only two parameters, we demonstrate...
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Data-Driven Surrogate-Assisted Optimization of Metamaterial-Based Filtenna Using Deep Learning
PublicationIn this work, a computationally efficient method based on data driven surrogate models is pro-posed for the design optimization procedure of a Frequency Selective Surface (FSS)-based filtering antenna (Filtenna). A Filtenna acts as a as module that simultaneously pre-filters unwanted sig-nals, and enhances the desired signals at the operating frequency. However, due to a typically large number of design variables of FSS unit elements,...
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Towards bees detection on images: study of different color models for neural networks
PublicationThis paper presents an approach to bee detection in videostreams using a neural network classifier. We describe the motivationfor our research and the methodology of data acquisition. The maincontribution to this work is a comparison of different color models usedas an input format for a feedforward convolutional architecture appliedto bee detection. The detection process has is based on a neural...
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Nanocrystalline Polymer Impregnated [Fe(pz)Pt(CN)4] Thin Films Prepared by Matrix-Assisted Pulsed Laser Evaporation
PublicationIn this work, the fabrication of [Fe(pz)Pt(CN)4] (pz = pyrazine) thin films by means of matrix-assisted pulsed laser evaporation (MAPLE) was investigated. As starting material, a cryogenically cooled suspension of anocrystalline [Fe(pz)Pt- (CN)4] (0.35wt.-%) in a mixture of 1,1-dichloroethane and polyethylene glycol (PEG) was used. Films of a thickness up to 150–200 nm were deposited on Si substrates by laser ablation at λ = 1064...
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MARSTRUCT benchmark study on nonlinear FE simulation of an experiment of an indenter impact with a ship side-shell structure
PublicationThis paper presents a benchmark study on collision simulations that was initiated by the MARSTRUCT Virtual Institute. The objective was to compare assumptions, finite element models, modelling techniques and experiences between established researchers within the field. Fifteen research groups world-wide participated in the study. An experiment involving a rigid indenter penetrating a ship-like side structure was used as the case...
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Estimation of Vehicle Energy Consumption at Intersections Using Microscopic Traffic Models
PublicationThis paper addresses issues related to modeling energy consumption and emissions using microscopic traffic simulations. This paper develops a method in which a traffic model is used to calculate the energy needed to travel through selected types of intersections. This paper focuses on energy consumption and derived values of calculated energy, which can be, for example, carbon dioxide emissions. The authors present a review of...
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Statistical Method for Analysis of Interactions Between Chosen Protein and Chondroitin Sulfate in an Aqueous Environment
PublicationWe present the statistical method to study the interaction between a chosen protein and another molecule (e.g., both being components of lubricin found in synovial fluid) in a water environment. The research is performed on the example of univariate time series of chosen features of the dynamics of mucin, which interact with chondroitin sulfate (4 and 6) in four different saline solutions. Our statistical approach is based on recurrence...
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Superconducting properties and electronic structure of NaBi
PublicationResistivity, dc magnetization, and heat capacity measurements are reported for superconducting NaBi. Tc, the electronic contribution to the specific heat γ, the ΔCp/γTc ratio, and the Debye temperature are found to be 2.15 K, 3.4 mJ mol−1 K−2, 0.78, and 140 K respectively. The calculated electron–phonon coupling constant (λep = 0.62) implies that NaBi is a moderately coupled superconductor. The upper critical field and coherence...
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The structure of demand and its economic consequences for urban transport
PublicationThe structure of demand for urban transport services, determined by the share of passengers entitled to free and reduced fares, is an important factor influencing its economic condition. The aim of this article is to present the results of research into the structure of demand for urban transport as well as its economic consequences. The article begins by considering the nature of the determinants and consequences of the public...
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Models of Information Systems Integration in CompaniesW : Information Systems Architecture and Technology : IT Models in Management Process
PublicationThis work indicates the need for supporting IT organizations with incident and change management IT tools. The work presents tche characteristics of a computer system for the comprehensive management of projects, wich can be used to resolve the issues of version management, releases and incidents.
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On the electronic structure of methyl butyrate and methyl valerate
PublicationWe present novel results of the analysis of the electronic structure of two aliphatic esters: methyl butyrate and methyl valerate. High-resolution photoabsorption spectra were collected and analyzed over the energy range 4.0–10.8 eV and showed for both the molecules not only a clear band of the HOMO to LUMO transition, but also vibronic structure associated with the first Rydberg-valence transition. Photoelectron spectra recorded...
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Resonant Frequencies in Microstrip Structure with Omega Medium Substrate
PublicationThe paper presents the research on a rectangular microstrip structure with multilayer substrate containing dielectric and omega medium layers. The effect of pseudochiral medium layer location in the substrate and its thickness on the resonant frequency of the rectangular microstrip structure is investigated. The numerical analysis of investigated structures is based on expansion of electric and magnetic fields. Utilizing the continuity...
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Modeling organic nitrogen conversions in activated sludge bioreactors
PublicationFor biological nutrient removal (BNR) systems designed to maximize nitrogen removal, the effluent total nitrogen (TN) concentration may range from 2.0 to 4.0 g N/m3 with about 25-50% in the form of organic nitrogen (ON). In this study, current approaches to modeling organic N conversions (separate processes vs. constant contents of organic fractions) were compared. A new conceptual model of ON conversions was developed and combined...
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Synthesis and structure of Dicyclohexylammonium Tri-tert-pentoxysilanethiolate and 5-aminopentylammonium Tri-tert-pentoxysilanethiolate
PublicationTri-tert-pentoksysilanotiol reaguje z dicykloheksyloaminą i 1,5-diaminopentanem dając odpowiednie sole amoniowe. Sole te scharakteryzowano poprzez analizę elementarną, widma IR i NMR oraz metodą rentgenowskiej analizy strukturalnej. Są to pierwsze pochodne tri-tert-pentoksysilanotiolu, dla których wyznaczono strukturę krystaliczną.
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Catalysts for advanced oxidation processes: Deep eutectic solvents-assisted synthesis – A review
PublicationNew catalyst synthesis techniques, including green materials, are extensively studied for heterogeneous photocatalytic advanced oxidation processes (AOPs) on spotlight of sustainable development. Deep eutectic solvents (DESs) started to be used in this field as environmentally friendly alternative to ionic liquids (ILs). During the catalyst synthesis, DESs can act as stabilizers, capping agents, structure directing agents, templates,...
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Recent Advances in Accelerated Multi-Objective Design of High-Frequency Structures using Knowledge-Based Constrained Modeling Approach
PublicationDesign automation, including reliable optimization of engineering systems, is of paramount importance for both academia and industry. This includes the design of high-frequency structures (antennas, microwave circuits, integrated photonic components), where the appropriate adjustment of geometry and material parameters is crucial to meet stringent performance requirements dictated by practical applications. Realistic design has...
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Electrochemically assisted deposition of hydroxyapatite on Ti6Al4V substrates covered by CVD diamond films — Coating characterization and first cell biological results
PublicationAlthough titaniumand its alloys are widely used as implant material for orthopedic and dental applications they show only limited corrosion stability and osseointegration in different cases. The aim of the presented research was to develop and characterize a novel surface modification system from a thin diamond base layer and a hydroxyapatite (HAp) top coating deposited on the alloy Ti6Al4V widely used for implants in contact with bone....
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Early warning models against bankruptcy risk for Central European and Latin American enterprises
PublicationThis article is devoted to the issue of forecasting the bankruptcy risk of enterprises in Latin America and Central Europe. The author has used statistical and soft computing methods to program the prediction models. It compares the effectiveness of twelve different early warningmodels for forecasting the bankruptcy risk of companies. In the research conducted, the author used data on 185 companies listed on the Warsaw Stock Exchange...
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Free volume in physical absorption of carbon dioxide in ionic liquids: Molecular dynamics supported modeling
PublicationUnderstanding the mechanisms underlying the carbon dioxide (CO2) absorption in ionic liquids (ILs) is the key to their efficient utilization in industrial flue gas treatment. One of the parameters considered substantially important in the process is the Free Volume. In this study, the Fractional Free Volume (FFV) of 73 ILs was calculated using Molecular Dynamics (MD). A quantitative Structure-Property Relationship (QSPR) study...
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Finite element modeling of plastic hinges based on ductility demand-capacity method using nonlinear material for dynamic analysis
PublicationThe article discusses modeling plastic hinges in reinforced concrete interme-diate supports using finite elements methods. The ductility demand-capacitymethod was used to determine the geometrical parameters of cross-section plas-ticization zones, their ability to move and rotate, as well as their ductility. Dueto the varied geometry and stiffness of the supports and their nonlinear behav-ior under dynamic load, this method was...
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Sano-Tachiya-Noolandi-Hong, Onsager and Braun models vs Monte Carlo simulation of charge photogeneration in organic solids
PublicationThe Sano-Tachiya-Noolandi-Hong (STNH), Onsager, and Braun models as well as Monte Carlo (MC) simulations of charge recombination/separation have been applied for the first time to reproduce the results of the electromodulated photoluminescence measurements in vacuum-evaporated films of fluorescent materials commonly used in optoelectronic devices. The values of the electron-hole pair final recombination speed in the monomer emitters:...
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Ultrasound-assisted wet-impregnation of Ag–Co nanoparticles on cellulose nanofibers: Enhanced catalytic hydrogenation of 4-nitrophenol
PublicationIn this study, a novel nanocomposite of bimetallic Ag–Co nanoparticles supported on cellulose nanofibers (CNFs) was synthesised using the ultrasound-assisted wet-impregnation method for catalytic applications. CNFs were prepared from cellulose acetate using the electrospinning technique. Fourier transform infrared spectroscopy (FTIR) analysis confirmed the successful synthesis of CNFs. Further, scanning electron microscopy (SEM)...
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Simulation of Wave Propagation in Media Described by Fractional-Order Models
PublicationIn this paper, algorithms for simulation of the wave propagation in electromagnetic media described by fractional-order (FO) models (FOMs) are presented. Initially, fractional calculus and FO Maxwell's equations are introduced. The problem of the wave propagation is formulated for media described by FOMs. Then, algorithms for simulation of the non-monochromatic wave propagation are presented which employ computations in the time...
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DYNAMIC RESPONSE OF FORUM GDANSK STRUCTURE DUE TO RAIL TRAFFIC
PublicationThe paper presents the study of the impact of vibration induced by the movement of the railway rolling stock on the Forum Gdańsk structure. This object is currently under construction and is located over the railway tracks in the vicinity of the Gdańsk Główny and Gdańsk Śródmieście railway stations. The analysis covers the influence of vibrations on the structure itself and on the people within. The in situ measurements on existing...
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Structure analysis and thermal degradation characteristics of bio-based poly(propylene succinate)s obtained by using different catalyst amounts
PublicationLinear bio-based polyester polyols were prepared with the use of succinic acid and 1.3-propanediol (both with natural origin). As a catalyst was used tetraisopropyl orthotitanate (TPT). In order to determine the effect of various catalyst content on the thermal degradation characteristics, three different TPT amounts, as a 1.3-propanediol equivalent, were used, namely 0.1 mass% (PPS-0.1), 0.2 mass% (PPS-0.2) and 0.25 mass% (PPS-0.25)....
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The hydration properties of protein stabilizer, trimethylamine-N-oxide in aqueous solutions of N-methylacetamide – The volumetric and compressibility studies between 288.15 and 308.15 K
PublicationApparent molar volumes and apparent molar isentropic compressions of the protein stabilizer, trimethylamine-N-oxide (TMAO) were determined from the densities and speed of sound measured at T = (288.15, 298.15 and 308.15) K in aqueous solutions of N-methylacetamide (NMA) at four different concentrations (2, 4, 6 and 8 mol/kg). The concentration dependencies of the calculated quantities extrapolated to the infinite dilution lead...
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Module structure in Conley theory with some applications
PublicationA multiplicative structure in the cohomological versjon of Conley index is described . In the case of equivariant flows we apply the normalization procedure known from equivariant degree theory and we propose a new continuation invariant. The theory is then applied to obtain a mountain pass type theorem. Another application is a result on multiple bifurcations for some elliptic PDE.
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A new method of presosns identification based on comparative analysis of 3D face models
PublicationThe article presents the use of modern close range photogrammetry for possessing highly accurate 3D models of the human face (including the ears). Modern methods used to obtain precise data describing the construction of a human face, and even the whole human body, should allow to get finished measurement material in a very short time. Those features belong to the optical scanning technology. Comparative analysis of models of the...