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Search results for: COVID-19 MOLECULAR DOCKING MULTI-EPITOPES VACCINESMM-PBSA/MM-GBSA ANALYSIS SARS-COV-2 VARIANTS
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The labor market in industrial cluster analysis
PublicationThe paper offers a description of methodologies used in industrial cluster analysis in conjunction with the labor market analysis. The author explores many tools utilized in cluster identi-fication: quantitative methods (LQ, shift-share), qualitative methods (MSQA) and mixed tools (cluster analysis in conjunction with discriminant analysis, spider diagram, GEM model, ne-twork analysis). Each tool is described in terms of its connection...
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The first compound with an unusual type of anion, [Li(SR)2]-:bis(µ2-aqua-d2)tetrakis(aqua-d2)]dilithium(I)bis[bis(tri-tert-butoxysilanethiolato-k2O,S)lithate(I)]dihydrate-d2
PublicationTytułowy związek [Li2(D2O)6][Li(C9H27SSiO3)2]2*2D2O, jest pierwszym związkiem z wiązaniem S-M (M-metal alkaliczny), zawierającym niespotykany typ anionu litanowego: [Li(SR)2]-,gdzie R=Si{OC{CH3)3}3. Centrum symetrii związku znajduję się pośrodku pierścienia Li2O2 wchodzącego w skład kationu. Wszystkie atomy litu budujące rdzenie kationów - LiO4 i anionów - LiO2S2, są czterokoordynacyjne. Jednoujemne aniony [Li(SR)2]- są dobrze...
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Interactive information and decision support system for urban and industrial air quality management based on multi-agent system
PublicationThis article presents conception of interactive information and decision support system for urban and industrial air quality management. The emphasis of the project is on real-time analysis and multi-media information, and the support of distributed and mobile clients through the Internet. The approach integrates meteorological data and forecasts, air quality and emission monitoring, dynamic 3D simulation modelling and forecasting,...
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Bio and slide biobearings, their lubrication by non-newtonian fluids and application in non-conventional systems. Vol. 2, The theory of human joint unsteady lubrication.
PublicationW monografii przedstawiono zasady niestacjonarnego smarowania stawów człowieka o odkształcalnych chrząstkach i powierzchniach kostnych w polach indukcji magnetycznej. W opisie stochastycznym uwzględnione zostały nienewtonowskie, lepkosprężyste właściwości cieczy synowialnych jako czynnika smarującego. Monografia prezentuje rozkłady wartości ciśnienia i nośności stawów człowieka w warunkach niestacjonarnego smarowania dla drgań...
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W-dominance: Tradeoff-inspired dominance relation for preference-based evolutionary multi-objective optimization
PublicationThe paper presents a method of incorporating decision maker preferences into multi-objective meta-heuristics. It is based on tradeoffcoefficients and extends their applicability from bi-objective to multi-objective. The method assumes that a decision maker specifies a priori each objective’s importance as a weight interval. Based on this, w-dominance relation is introduced, which extends Pareto dominance. By replacing reference...
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Ekspertyza(2)
PublicationEkspertyza dotycząca odrzucenia odwołania złożonego przez firmę MLU Sp. z o.o. z siedzibą w Katowicach, ul. Połomińska 16 40-585 Katowice w Krajowej Izbie Odwoławczej przy Prezesie Urzędu Zamówień Publicznych, ul. Postępu 17a 02-676 Warszawa, wobec treści ogłoszenia o zamówieniu opublikowanym dnia 8 maja 2013r. w Dzienniku Urzędowym Unii Europejskiej pod numerem 151218-2013, dotyczącym postępowania o udzielenie zamówienia publicznego...
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Some variants of perfect graphs related to the matching number, the vertex cover and the weakly connected domination number
PublicationGiven two types of graph theoretical parameters ρ and σ, we say that a graph G is (σ, ρ)- perfect if σ(H) = ρ(H) for every non-trivial connected induced subgraph H of G. In this work we characterize (γw, τ )-perfect graphs, (γw, α′)-perfect graphs, and (α′, τ )-perfect graphs, where γw(G), τ (G) and α′(G) denote the weakly connected domination number, the vertex cover number and the matching number of G, respectively. Moreover,...
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Multi-fidelity robust aerodynamic design optimization under mixed uncertainty
PublicationThe objective of this paper is to present a robust optimization algorithm for computationally efficient airfoil design under mixed (inherent and epistemic) uncertainty using a multi-fidelity approach. This algorithm exploits stochastic expansions derived from the Non-Intrusive Polynomial Chaos (NIPC) technique to create surrogate models utilized in the optimization process. A combined NIPC expansion approach is used, where both...
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Memetic approach for multi-objective overtime planning in software engineering projects
PublicationSoftware projects often suffer from unplanned overtime due to uncertainty and risk incurred due to changing requirement and attempt to meet up with time-to-market of the software product. This causes stress to developers and can result in poor quality. This paper presents a memetic algorithmic approach for solving the overtime-planning problem in software development projects. The problem is formulated as a three-objective optimization...
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High-Speed Binary-to-Residue Converter Design Using 2-Bit Segmentation of the Input Word
PublicationIn this paper a new approach to the design of the high-speed binary-to-residue converter is proposed that allows the attaining of high pipelining rates by eliminating memories used in modulo m generators. The converter algorithm uses segmentation of the input binary word into 2-bit segments. The use and effects of the input word segmentation for the synthesis of converters for five-bit moduli are presented. For the number represented...
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Expression of Osteoblast-Specific Factor 2 (OSF-2, Periostin) Is Associated with Drug Resistance in Ovarian Cancer Cell Lines
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Assessment of the Accuracy of a Virtual Multi-Channel Temperature Measuring Instrument
PublicationThe multi-channel temperature measurement system developed works with NTC thermistors. The article presents the results of theoretical and empirical evaluation of accuracy obtained in measurement channels. The basis for the theoretical assessment is the mathematical model for each of the measurement channels and the characteristics of the system elements included in the circuits of the measurement channel. Two different methods were...
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An Alternative Proof of a Lower Bound on the 2-Domination Number of a Tree
PublicationA 2-dominating set of a graph G is a set D of vertices of G such that every vertex not in D has a at least two neighbors in D. The 2-domination number of a graph G, denoted by gamma_2(G), is the minimum cardinality of a 2-dominating set of G. Fink and Jacobson [n-domination in graphs, Graph theory with applications to algorithms and computer science, Wiley, New York, 1985, 283-300] established the following lower bound on the 2-domination...
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Simple multi-laminate model for soft soils incorporating structural anisotropy and destructuration
PublicationZaproponowano nowy model konstytutywny należący do rodziny tzw. modeli wielopłaszczyznowych (multi-laminate) dla gruntów słabonośnych. Oryginalnymi rozwiązaniami w modelu są: wprowadzenie kierunkowo zależnej prekonsolidacji oraz uwzględnienie zmian anizotropii wytrzymałości na ściskanie podczas destrukturyzacji naturalnych gruntów słabonośnych. Model zweryfikowano dla podstawowych badań elementowych.
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Structure of liquid gold from tight-binding driven molecular-dynamics
PublicationPraca przedstawia wyniki symulacji ciekłego złota w nadkomórce periodycznej przy użyciu stworzonego przez autorów programu komputerowego, za pomocą połączonych metod dynamiki molekularnej (MD) i ciasnego wiązania (TB). Omówiono strukturę tak symulowanej cieczy, porównując ją z dostępnymi danymi doświadczalnymi oraz wynikami innych symulacji, pod kątem radialnej i kątowej funkcji rozkładu i elektronowej gęstości stanów.A tight-binding...
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Multi-sensor monitoring of the corrosion rate and the assessment of the efficiency of a corrosion inhibitor in utility water installations
PublicationThis paper presents an implementation of the monitoring of the corrosion rate and the assessment of the efficiency of a corrosion inhibitor in a utility water installation using an automated corrosion monitoring system. Due to the fact that the corrosion inhibitor was added to water intended for human consumption, it was necessary to build a multi-sensor monitoring system. In order to implement corrosion monitoring using a linear...
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Modified Preisach model of hysteresis in multi air gap ferrite core medium frequency transformer
PublicationThis article presents the modified Preisach model of hysteresis for a 3-phase medium frequency transformer in a 100 kW dual active bridge converter. The transformer magnetic core is assembled out of ferrite I-cores, which results in multiple parasitic air gaps. For this transformer, the hysteresis loops were measured and parameters of the Preisach model were determined. The Preisach distribution function is approximated with a...
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Self-Organization in Multi-Agent Systems Based on Examples of Modeling Economic Relationships between Agents
PublicationThe goal of the research was to observe and analyze self-organization patterns in Multi-Agent Systems (MAS) by modeling basic economic relationships between agents forming a closed loop of relations necessary for their survival. The paper describes a worked-out MAS including an example of a production cycle and used economic rules. A special focus is put on behavior rules and decision systems of an individual agent such as: product...
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Same but different — Molecular comparison of human KTI12 and PSTK
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Molecular dynamics simulations of the growth of poly(chloro-para-xylylene) films
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The molecular mechanism of genistein action in lysosomal storage diseases: A transcriptomic approach
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Advances in Atomic and Molecular Spectroscopy
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Molecular detection of Candida krusei
PublicationThe species identification of fungi belonging to genus Candida is an important issue as this genus becomes the emerging problem of nosocomial infections. As Candida krusei presents intrinsicresistance to the fluconazole that is the drug of the first choice in case of invasive candidiasis the PCR identifying the DNA of C. krusei was elaborated. The analytical sensitivity of the assay on spiked blood samples was estimated at 3-5...
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Molecular Simulations of Rhodopsin Tetrameter
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Potassium Tri-tert-butoxysilanethiolates: Synthesis, Properties, and Crystal and Molecular Structures of [(tBuO)3SiSK]6[THF]2·2THF, {[(tBuO)3SiS]2K2}n, and [(tBuO)3SiSK]4[H2O]4·C6H6
PublicationW reakcji tri-tert-butoksysilanotiolu z potasem otrzymano trzy nowe związki:[(tBuO)3SiSK]6[THF]2·2THF, {[(tBuO)3SiS]2K2}n, i[(tBuO)3SiSK]4[H2O]4·C6H6. Stanowią one dogodne substraty w syntezach kompleksów silanotiolanowych metali przejściowych. Charakteryzują się one również różnorodnością tworzonych układów. Rentgenowska analiza strukturalna wykazała, iż tworzą one trzy typy makrocząsteczkowych układów, w których...
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Seasonal Patterns and Trends in Dermatoses in Poland
PublicationThe amount of data available online is constantly increasing, including search behavior and tracking trends in domains such as Google. Analyzing the data helps to predict patient needs and epidemiological events more accurately. Our study aimed to identify dermatology-related terms that occur seasonally and any search anomalies during the SARS-CoV-2 pandemic. Methods: The data were gathered using Google Trends, with 69 entries...
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The Application of a Multi-Criteria Decision-Making for Indication of Directions of the Development of Renewable Energy Sources in the Context of Energy Policy
PublicationThis paper presents the application of multi-criteria decision-making (MCDM) for evaluating what technologies using renewable energy sources (RES) for electricity production have the chance to develop in Poland under the current socio-economic conditions. First, the Analytical Hierarchy Process (AHP) method was used to determine the weights of the optimization criteria. Five main criteria and 30 sub-criteria were identified. Next,...
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Addressing the Weaknesses of Multi-Criteria Decision-Making Methods using Python
PublicationThe book aims to draw attention to the weaknesses in Multi-Criteria Decision-Making (MCDM) methods and provide insights to improve the decision-making process. By addressing these weaknesses, it seeks to enhance the accuracy and effectiveness of MCDM methods in selecting the best alternatives in various fields. The book covers popular MCDM methods such as TOPSIS, ELECTRE, VIKOR, and PROMETHEE. It compares traditional methods with...
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Molecular mechanism of proton-coupled ligand translocation by the bacterial efflux pump EmrE
PublicationThe current surge in bacterial multi-drug resistance (MDR) is one of the largest challenges to public health, threatening to render ineffective many therapies we rely on for treatment of serious infections. Understanding different factors that contribute to MDR is hence crucial from the global “one health” perspective. In this contribution, we focus on the prototypical broad-selectivity proton-coupled antiporter EmrE, one of the...
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Multi-Agent Signal Filtering for Electrical Energy Demand Management
PublicationConsumers participating in electrical energy Demand Response (DR) programs may be exposed to energy-use related decisions at instants of time which are generally hard to predict. This is especially cumbersome to residential consumers who are less capable of investing in special equipment, or devoting significant time to analyze information and take decisions. To ease residential consumer participation, a multi-agent system proposed...
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Gender approaches to evolutionary multi-objective optimization using pre-selection of criteria
PublicationA novel idea to perform evolutionary computations (ECs) for solving highly dimensional multi-objective optimization (MOO) problems is proposed. Following the general idea of evolution, it is proposed that information about gender is used to distinguish between various groups of objectives and identify the (aggregate) nature of optimality of individuals (solutions). This identification is drawn out of the fitness of individuals...
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Investigation of sweet substances of different molecular structure by potentiometric taste sensor with all solid state electrodes
PublicationA five channel potentiometric taste sensor consisting of an array of All Solid State Electrodes (ASSESs) with different lipid-polymer membranes has been developed. The electrodes are constructed of glassy carbon discs with electrochemically deposited poly(3,4-ethylenedioxythiophene) (PEDOT) acting as ion to electron transducer. The outer layer of the electrode is lipid-polymer membrane. Lipid substances immobilized in PVC membranes...
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Toward consensus in the analysis of urinary 8‐oxo‐7,8‐dihydro‐2′‐deoxyguanosine as a noninvasive biomarker of oxidative stress
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Multi-region fuzzy logic controller with local PID controllers for U-tube steam generator in nuclear power plant
PublicationIn the paper, analysis of multi-region fuzzy logic controller with local PID controllers for steam generator of pressurized water reactor (PWR) working in wide range of thermal power changes is presented. The U-tube steam generator has a nonlinear dynamics depending on thermal power transferred from coolant of the primary loop of the PWR plant. Control of water level in the steam generator conducted by a traditional PID controller...
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Task Assignments in Logistics by Adaptive Multi-Criterion Evolutionary Algorithm with Elitist Selection
PublicationAn evolutionary algorithm with elitist selection has been developed for finding Pareto-optimal task assignments in logistics. A multi-criterion optimization problem has been formulated for finding a set of Pareto- optimal solutions. Three criteria have been applied for evaluation of task assignment: the workload of a bottleneck machine, the cost of machines, and the numerical performance of system. The machine constraints have...
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Convenient and Efficient Synthesis of Functionalized 2-Sulfenylindoles
PublicationA simple, efficient, and practical sulfenylation at the C2 position of N-tosylindoles under mild conditions was developed. The designed transformation is based on the reaction of N-tosylindoles with BuLi and S-alkyl, and S-aryl phosphorodithioates or thiotosylates to produce 2-sulfenylindoles in moderate to high yields. The presence of additional hydroxy, carboxy, or amino functionalities did not disturb the formation of products
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Expedited Multi-Objective Design Optimization of Miniaturized Microwave Structures Using Physics-Based Surrogates
PublicationIn this paper, a methodology for fast multi-objective design optimization of compact microwave circuits is presented. Our approach exploits an equivalent circuit model of the structure under consideration, corrected through implicit and frequency space mapping, then optimized by a multi-objective evolutionary algorithm. The correction/optimization of the surrogate is iterated by design space confinement and segmentation based on...
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Multi-Criteria Knowledge-Based Recommender System for Decision Support in Complex Business Processes
PublicationIn this paper, we present a concept of a multi-criteria knowledge-based Recommender System (RS) designed to provide decision support in complex business process (BP) scenarios. The developed approach is based on the knowledge aspects of Stylistic Patterns, Business Sentiment and Decision-Making Logic extracted from the BP unstructured texts. This knowledge serves as an input for a multi-criteria RS algorithm. The output is prediction...
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Wavelet analysis of frequency of air bubble departure
PublicationPrzedstawiono wyniki nieliniowej analizy częstotliwośći generowania pęcherzyków powietrza z dysz o średnicy 0.75 mm, 1.61 mm oraz 2.76 mm umieszczonych 15 cm poniżej poziomu wody.
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Rapid multi-objective simulation-driven design of compact microwave circuits
PublicationA methodology for rapid multi-objective design of compact microwave circuits is proposed. Our approach exploits point-by-point Pareto set identification using surrogate-based optimization techniques, auxiliary equivalent circuit models, and space mapping as the major model correction method. The proposed technique is illustrated and validated through the design of a compact rat-race coupler. A set of ten designs being trade-offs...
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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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Structural elucidation of transmembrane transporter protein bilitranslocase: Conformational analysis of the second transmembrane region TM2 by molecular dynamics and NMR spectroscopy
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The extended version of restriction analysis approach for the examination of the ability of low-molecular-weight compounds to modify DNA in a cell-free system
PublicationOne of the primary requirements in toxicology is the assessment of ability of chemicals to induce DNA covalent modification. There are several well-established methods used for this purpose such as 32P-Postlabeling or HPLC-MS. However, all of these approaches have difficult to overcome limitations, which prevents their use in genotoxin screening. Here, we describe the simple protocol exploiting specificity of restriction enzymes...
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Hydration of amino acids: FTIR spectra and molecular dynamics studies
PublicationThe hydration of selected amino acids, alanine, glycine, proline, valine, isoleucine and phenylalanine, has been studied in aqueous solutions by means of FTIR spectra of HDO isotopically diluted in H2O. The difference spectra procedure and the chemometric method have been applied to remove the contribution of bulk water and thus to separate the spectra of solute-affected HDO. To support interpretation of obtained spectral results,...
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An upper bound on the 2-outer-independent domination number of a tree
PublicationA 2-outer-independent dominating set of a graph G is a set D of vertices of G such that every vertex of V(G)D has a at least two neighbors in D, and the set V(G)D is independent. The 2-outer-independent domination number of a graph G, denoted by gamma_2^{oi}(G), is the minimum cardinality of a 2-outer-independent dominating set of G. We prove that for every nontrivial tree T of order n with l leaves we have gamma_2^{oi}(T) <= (n+l)/2,...
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Crystallographic studies of (Z) and (E) isomers of 2-amino-5-(2-chlorobenzylidene)-1-methyl-1H-imidazol-4(5H)-one
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Excited-state proton transfer and geminate recombination in the molecular cage of β-cyclodextrin
PublicationExcited-state proton transfer and geminate recombination in aqueous heptakis(2,6-di-O-methyl)-β-cyclodextrin have been compared with those in water by monitoring the photoinduced prototropic tautomerization of 6-hydroxyquinoline, which occurs via forming anionic intermediate. Enol deprotonation decelerates by 18 times whereas its reverse process accelerates slightly with encapsulation. The imine protonation of the intermediate...
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Inhibition Ability of Natural Compounds on Receptor-Binding Domain of SARS-CoV2: An In Silico Approach
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Silica In Silico: A Molecular Dynamics Characterization of the Early Stages of Protein Embedding for Atom Probe Tomography
PublicationA novel procedure for the application of atom probe tomography (APT) to the structural analysis of biological systems, has been recently proposed, whereby the specimen is embedded by a silica matrix and ablated by a pulsed laser source. Such a technique, requires that the silica primer be properly inert and bio-compatible, keeping the native structural features of the system at hand, while condensing into an amorphous, glass-like...
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Multi-Objective Design Optimization of Compact Quasi-Isotropic Dielectric Resonator Antenna
PublicationMulti-objective optimization of a quasi-isotropic dielectric resonator antenna (DRA) is presented. Utilization of variable-fidelity electromagnetic (EM) DRA models, response surface approximations, and response correction techniques, allows us to obtain—at a low computational cost—a set of alternative antenna designs representing the best possible trade-offs between three conflicting objectives: antenna size, its reflection response,...