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Search results for: abi
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Ab Initio Analysis of a Quantum Dot Induced by a Local External Potential in a Semiconducting Carbon Nanotube
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Band structure, Born effective charges, and lattice dynamics of CuInS2 from ab initio calculations
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First Evidence of Rhombic (NaCl)2-. Ab Initio Reexamination of the Sodium Chloride Dimer Anion
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Endodontic Treatment Outcomes in Cone Beam Computed Tomography Images—Assessment of the Diagnostic Accuracy of AI
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Structure and thermoelectric properties of Bi–Te alloys obtained by novel method of oxide substrates reduction
PublicationA novel method of thermoelectric materials fabrication has been developed. Oxide reagents have been melted at high temperature in air, quenched, milled to powder and reduced in hydrogen to form Bi–Te alloys. Structural and thermoelectric properties of samples have been investigated depending on initial composition and temperature of reduction process. Sample 25Bi2O3–75TeO2 reduced at 340 °C for 10 h has been found to be a p-type...
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Kinetic analysis of the reduction of a ternary system of Bi, Sb and Te oxides by hydrogen for BiSbTe3 synthesis
PublicationReduction in a hydrogen atmosphere of Bi2O3, Sb2O3 and TeO2 mixes oxides for the synthesis of BiSbTe3 was analysed. The reduction reactions of Sb2O3 and Sb2O4 oxides, as well as Bi2O3+Sb2O3 and Sb2O3+3TeO2 mix- tures, were also evaluated. The reduction of Sb2O4 is investigated for the first time. The reactions of the mixed oxides systems also were not the subject of research so far despite being used for synthesis of the (Bi,Sb)2Te3...
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Solvent Exchange around Aqueous Zn(II) from Ab Initio Molecular Dynamics Simulations
PublicationHydrated zinc(II) cations, due to their importance in biological systems, are the subject of ongoing research concerning their hydration shell structure and dynamics. Here, ab initio molecular dynamics (AIMD) simulations are used to study solvent exchange events around aqueous Zn2+, for which observation in detail is possible owing to the considerable length of the generated trajectory. While the hexacoordinated Zn(H2O)62+ is the...
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Cost-Efficient Bi-Layer Modeling of Antenna Input Characteristics Using Gradient Kriging Surrogates
PublicationOver the recent years, surrogate modeling has been playing an increasing role in the design of antenna structures. The main incentive is to mitigate the issues related to high cost of electromagnetic (EM)-based procedures. Among the various techniques, approximation surrogates are the most popular ones due to their flexibility and easy access. Notwithstanding, data-driven modeling of antenna characteristics is associated with serious...
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Theoretical study of the photoelectron spectrum of ethyl formate: Ab initio and density functional theory investigation
PublicationThe first ionization energy and associated photoelectron spectrum of ethyl formate are investigated with quantum chemistry calculations. The geometries, harmonic vibrational frequencies and first ionization energy are computed at the Hartree-Fock (HF) and at the second order Moller-Plesset perturbation theory (MP2). Moreover, accurate ionization energies are obtained with the Coupled-Cluster theory including singles and doubles...
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Initial stage of (Bi-Pb)2Sr2Ca1Cu2Ox high Tc superconductor crystallisation from the amorphous phase.
PublicationWysokotemperaturowe nadprzewodniki bizmutowe 2201, 2212 i 2223 były wytwarzane metodą krystalizacji w fazie stałej. Zmiany struktury i mikrostruktury badano metodą dyfrakcji rentgenowskiej oraz skanningowej mikroskopii elektronowej. Zbadano kinetykę krystalizacji oraz przedyskutowano jej przebieg.
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Charge distribution and magnetic interactions in PrBa2Cu3O7 with substitutional defects and oxygen disorder: the ab initio approach
PublicationW artykule zaprezentowano rezultaty kwantowomechanicznych obliczeń ''ab initio: struktury elektronowej układu PrBa2Cu3O7 zawierającego defekty substytucyjne (Pr_Ba) w podsieci barowo-tlenowej oraz wykazującego zaburzoną stechiometrię tlenową (O5). Badane defekty są odpowiedzialne za redystrybucję ładunku w układzie. Defekty Pr_Ba generują silnie zlokalizowane momenty magnetyczne, które oddziałują głównie na płaszczyzny miedziowo-tlenowe.
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The study on the appearance of deformation defects in the yacht lamination process using an AI algorithm and expert knowledge
PublicationThis article describes the application of the A-priori algorithm for defining the rule-based relationships between individual defects caused during the lamination process, affecting the deformation defect of the yacht shell. The data from 542 yachts were collected and evaluated. For the proper development of the algorithm, a technological process of the yacht lamination supported by expert decisions was described. The laminating...
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Compatibility of Sustainable Mater-Bi/poly(ε-caprolactone)/cellulose Biocomposites as a Function of Filler Modification
PublicationDespite their popularity and multiplicity of applications, wood–polymer composites (WPCs) still have to overcome particular issues related to their processing and properties. The main aspect is the compatibility with plant-based materials which affects the overall performance of the material. It can be enhanced by strengthening the interfacial adhesion resulting from physical and/or chemical interactions between the matrix and...
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Rapid and sensitive determination of acrylamide in potato crisps using reversed-phase direct immersion single drop microextraction-gas chromatography
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Evolution of left ventricular function after Wharton's jelly mesenchymal stem cells transcoronary administration: 5-year follow up in a pilot cohort of CIRCULATE-AMI Randomized Trial
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Resistance of human prostate carcinoma cells to a new antitumor compound capridine beta is associated with changed drug metabolism combined with both inherent and drug-induced overexpression of ABC transporters
PublicationW pracy charakteryzujemy mechanizm oporności na nową pochodną 1-nitroakrydyny, związku capridine beta (C-1748) o wysokiej aktywności przeciwnowotworowej, znajdującego się w badaniach klinicznych. Nasze dane wskazują, że oporność na ten związek jest wynikiem zmienionego metabolizmu inaktywującego C-1748 oraz wzrostem ekspresji pompy błonowej ABCG2 a także innych białek transportowych typu ABC.
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Dom Deschamps (1716-1774) i jego Prawdziwy system, czyli jak wyjść ze stanu prawnego, aby dojść do kresu ludzkich dziejów, stanu obyczajowości
PublicationLeger Marie Deschamps jest autorem jeden z najdziwniejszych i najbardziej radykalnych utopii powstałychy w XVIII w. Według niego ludzkość przeszła dotychczas dwa stadia ewolucji; stan dzikość i określany przez niego jako stan "rozłączenia i niezgody" w którym relacjami kierowała siła fizyczna oraz nie istniały żadne prawa stanowione; drugie stadium to tan prawny zapoczątkowany utworzeniem pierwszych społeczeństw - stan " rozłączenia...
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Determination of the thermal conductivity of material dividing the metallic core elements of the bi-calorimeter using modified theory
PublicationW pracy przedstawiono zmodyfikowaną teorię bikalorymetru z dzielonym metalowym rdzeniem. Pomiędzy dwiema częściami rdzenia umieszczano próbki badanego ciała stałego lub gazu. Ogrzewano jedną stronę rdzenia. Mierzono temperaturę obu części rdzenia w funkcji czasu. Uzyskane wyniki umożliwiły wyznaczenie różnicy temperatur i strumienia ciepła, przepływającego przez próbkę. Z zastosowaniem prawa Fouriera obliczano współczynnik przewodności...
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Influence of magnetic field on electronic conduction of (Bi,Pb)–Sr–Ca–Cu–O granular superconductors
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Ab-initio investigations for structural, mechanical, optoelectronic, and thermoelectric properties of Ba2SbXO6 (X Nb, Ta) compounds
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The comparison of semiempirical and ab initio molecular modeling methods in activity and property evaluation of selected antimicrobial sulfonamides
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Use of Bi-Temporal ALS Point Clouds for Tree Removal Detection on Private Property in Racibórz, Poland
PublicationTrees growing on private property have become an essential part of urban green policies. In many places, restrictions are imposed on tree removal on private property. However, monitoring compliance of these regulations appears difficult due to a lack of reference data and public administration capacity. We assessed the impact of the temporary suspension of mandatory permits on tree removal, which was in force in 2017 in Poland,...
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Catalytic Mechanism of Non-Target DNA Cleavage in CRISPR-Cas9 Revealed by Ab Initio Molecular Dynamics
PublicationCRISPR-Cas9 is a cutting-edge genome editing technology, which uses the endonuclease Cas9 to introduce mutations at desired sites of the genome. This revolutionary tool is promising to treat a myriad of human genetic diseases. Nevertheless, the molecular basis of DNA cleavage, which is a fundamental step for genome editing, has not been established. Here, quantum–classical molecular dynamics (MD) and free energy methods are used...
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Mono- and bi-metallic plasmonic photocatalysts for degradation of organic compounds under UV and visible light irradiation
PublicationTitania powders were surface modified with gold and/or silver nanoparticles (NPs) by photodeposition method. Gold modified titania exhibited much higher photocatalytic activity during methanol dehydrogenation under UV irradiation than titania modified with monometallic silver and bimetallic Au–Ag NPs. Bimetallic photocatalysts exhibited either enhanced or reduced visible light activity, depending on properties of noble metal NPs,...
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Dimeric structure of the N-terminal domain of PriB protein from Thermoanaerobacter tengcongensis solved ab initio
PublicationPriB is one of the components of the bacterial primosome, which catalyzes the reactivation of stalled replication forks at sites of DNA damage. The N-terminal domain of the PriB protein from the thermophilic bacterium Thermoanaerobacter tengcongensis (TtePriB) was expressed and its crystal structure was solved at the atomic resolution of 1.09 Å by direct methods. The protein chain, which encompasses the first 104 residues of the...
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Mixed ionic polaron transport and rapid crystallization in (Bi, Pb)-Sr-Ca-Cu-O glass.
PublicationPrzedstawiono rezultaty pomiarów zmiennoprądowego przewodnictwa elektrycznego w szkłach (Bi,Pb)-Sr-Ca-Cu-O. Zaobserwowano dwa mechanizmy przewodnictwa.Zaproponowano hopping małych polaronów i dyfuzję jonów Cu(I) jako mechanizmy przewodnictwa.
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Effect of preparation conditions on superconducting properties of (Bi,Pb)-Sr-Ca-Cu-O glass-ceramics
PublicationPraca przedstawia wpływ warunków krystalizacji na właściwości nadprzewodzące nadprzewodników wysokotemperaturowych (Bi,Pb)-Sr-Ca-Cu-O otrzymanyh metodą krystalizacji w fazie stałej. Nadprzewodniki otrzymano poprzez wygrzewanie amorficznego materiału o składzie (Bi0.8Pb0.2)4Sr3Ca3Cu4Ox w temperaturze pomiędzy 750°C i 865°C przez czas od 1 minuty do 43 godzin. Najlepsze właściwości, w w tym dużą gęstość prądu krytycznego otrzymano...
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Structure and thermoelectric properties of Cs-Bi-Te alloys fabricated by different routes of reduction of oxide reagents
PublicationCesium-bismuth-telluride polycrystalline materials were fabricated using a cost-effective method based on a reduction of oxide reagents, leading to a production of a material with good thermoelectric properties. Several samples with various initial stoichiometry were prepared by melting of oxide powders at 1050 °C, quenching, milling to powders and then reducing in pure hydrogen at 400 °C. Another concept was to obtain the CsBi4Te6...
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Effective Air Quality Prediction Using Reinforced Swarm Optimization and Bi-Directional Gated Recurrent Unit
PublicationIn the present scenario, air quality prediction (AQP) is a complex task due to high variability, volatility, and dynamic nature in space and time of particulates and pollutants. Recently, several nations have had poor air quality due to the high emission of particulate matter (PM2.5) that affects human health conditions, especially in urban areas. In this research, a new optimization-based regression model was implemented for effective...
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Influence of reduction process on the structural and mechanical properties of (Pb,Bi)-(Si,Ge)-O oxide glasses
PublicationThe effect of the reduction process in H2 at 380 °C on the microstructure and elemental composition of a glass Bi0.4Pb0.2Si0.4Ox has been investigated. It has been shown that after reduction a clearly separated top layer with a thickness of approx. 50 µm was formed on the surface of the sample. This layer is depleted of oxygen and has higher electrical conductivity than the interior of the glass. It has also been found that some...
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Technological Capability and Absorptive Capacity Dynamics through Cluster Organizations, In: Sekliuckienė J., Susnienė R. (Eds). AIB-CEE 2019. Book of abstracts (pp. 127), 6th Academy of International Business Central Eastern European (AIB-CEE) chapter annual conference: „International business in the dynamic environment: changes in digitalization, innovation and entrepreneurship”, Kaunas University of Technology, Lithuania, September 25-27 (eISBN 9786090216378)
PublicationThe purpose of the paper is to portrait how members of cluster organizations (COs) perceive the role of clusters in enabling them accumulation of technological capability significant for their innovation. The authors report the findings from the qualitative study based on analysis of four COs from the metal and the highly internationalized ICT industry that concerns the role of knowledge and other cluster benefits in technological...
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Wpływ procesu redukcji na właściwości strukturalne i mechaniczne szkieł tlenkowych z grupy (Pb,Bi)-(Si,Ge)-O = Influence of reduction process on the structural and mechanical properties of (Pb,Bi)-(Si,Ge)-O oxide glasses
PublicationThe effect of the reduction process in H2 at 380 °C on the microstructure and elemental composition of a glass Bi0.4Pb0.2Si0.4Ox has been investigated. It has been shown that after reduction a clearly separated top layer with a thickness of approx. 50 µm was formed on the surface of the sample. This layer is depleted of oxygen and has higher electrical conductivity than the interior of the glass. It has also been found that some...
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Acute myocardial infarction reparation/regeneration strategy using Wharton’s jelly multipotent stem cells as an ‘unlimited’ therapeutic agent: 3-year outcomes in a pilot cohort of the CIRCULATE-AMI trial
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Types of Depression More Frequent in Bipolar than in Unipolar Affective Illness: Results of the Polish DEP-BI Study
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Ab initio study of phenyl benzoate: structure, conformational analysis, dipole moment, IR and Raman vibrational spectra
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Ab initio studies of the structure, physicochemical properties and behavior of lead chlorides and chloroplumbate anions in gaseous and aqueous phases
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Ab initio electronic structure of HCN− and HNC− dipole-bound anions and a description of electron loss upon tautomerization
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Challenges associated with development of AUV - unmanned autonomous underwater vehicles to be operated using the AI-based control systems
PublicationThe last decade has been devoted towards further development of the UUV unmanned underwater vehicles which may be of two types. There are the USV unmanned surface vehicles and UUV unmanned underwater vehicles. There is a growing interest to work out and implement the fully advanced AUV autonomous underwater vehicles. The main drivers towards development of such the vehicles are the technologies of autonomous systems, sensors and...
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Structure changes in (Bi-Pb)-Sr-Ca-Cu-O glass ceramics during the first minutes of crystallization.
Publication(Bi0.8Pb0.2)4Sr3Ca3Cu4Ox szkło otrzymano standardową metodą chłodzenia stopionych substratów. Częściowo skrystalizowane próbki otrzymano poprzez wygrzewanie szkła w temperaturze między 700stC i 870stC. Obecność faz krystalicznych badano metodą dyfrakcji rentgenowskiej w temperaturze pokojowej oraz w temperaturze krystalizacji. Stwierdzono obecność faz nadprzewodzących (Bi0.8Pb0.2)2Sr2CuOx, (Bi0.8Pb0.2)2Sr2CaCu2Ox i (Bi0.8Pb0.2)2Sr2Ca2Cu3Ox...
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Electrical conductivity and superconductivity in (Bi-Pb)-Sr-Ca-Cu-O glassceramics during the first minutes of crystallisation.
Publication(Bi0.8Pb0.2)4Sr3Ca3Cu4Ox częściowo skrystalizowane próbki otrzymano poprzez wygrzewanie szkła w temperaturze między 700st.C i 870st.C przez krótki czas.Pomiary temperaturowej zależności oporności przeprowadzono metodą 4-punktową w temperaturze od 3K do 300K. Przeprowadzono również pomiary przewodności w czasie trwania wygrzewania. Stwierdzono, że w czasie wygrzewania następuje stopniowa zmiana mechanizmu przewodnictwa. Niektóre...
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The effects of crystallization on the magnetic properties and critical cur-rent in Bi-Sr-Ca-Cu-O glass-ceramics
PublicationW publikacji przedstawiono wpływ procesu krystalizacji na podatność magnetyczną oraz wewnątrzziarnowe i międzyziarnowe prądy krytyczne krystalizowanego szkła Bi4Sr4Ca3Cu4Ox. Próbki krystalizowano w temperaturze 800C w czasie od0,5 godz do 216 godz. Wszystkie próbki poniżej temp. 80k wykazywały cechy diamagnetyczne. Otrzymano małe wartości prądów krytycznych w badanych próbkach (50-100Acm-2 dla prądów wewnątrzziarnowych, w zależności...
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Bimetallic Bi/Cu0-catalyzed persulfate-based advanced oxidation processes towards clofibric acid degradation in wastewater
PublicationClofibric acid (CFA), an important blood-lipid regulatory drug is an emerging organic pollutant and widely reported in water resources. A novel bimetallic, bismuth/zero valent cupper (Bi/Cu0) catalyst was prepared which showed better physiological, structural, and catalytic properties than Cu0. The Bi/Cu0 effectively catalyzed persulfate (S2O82−) and caused 85% degradation of CFA. The Bi coupling improved reusability and stability...
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Sustainable Chemically Modified Mater-Bi/Poly(ε-caprolactone)/Cellulose Biocomposites: Looking at the Bulk through the Surface
PublicationSustainable polymer composites are progressively under development in a technological paradigm shift from "just use more and more" to "convert into value-added products". The bio-based blends based on Mater-Bi bio-plastic (A) and poly(ε-caprolactone) (B), at a weight ratio of 70:30 (A:B) were developed, followed by the addition of UFC100 cellulose (C) filler to yield 70/30 (w/w) (A:B)/C sustainable biocomposites. The effects of...
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Measuring the effectiveness of digital communication - social media performance: an example of the role played by AI-assisted tools at a university
PublicationThe aim of the article is to show the role played by AI-powered tools in measuring the effectiveness of digital communication in social media using a university case study. Therefore, a research problem was formulated to identify the metrics (KPIs) used to measure the effectiveness – non-financial outcomes – of digital social media communication at the university using AI tools. The literature review on the role of AI in digital...
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The Way One Defines Specification Matters: On the Performance Criteria for Efficient Antenna Optimization in Aggregated Bi-Objective Setups
PublicationDesign of antenna structures for real-world applications is a challenging task that often involves addressing multiple design requirements at a time. Popular solution approaches to this class of problems include utilization of composite objectives. Although configuration of such functions has a significant effect on the cost and performance of the optimization, their specific structure is normally determined based on engineering...
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Multi-modality imaging in the CIRCULATE-AMI pilot study cohort: a framework for an imaging-based randomized controlled trial of Wharton jelly mesenchymal stem cell use to stimulate myocardial repair/regeneration
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Genetic Background and Antibiotic Resistance Profiles of K. pneumoniae NDM-1 Strains Isolated from UTI, ABU, and the GI Tract, from One Hospital in Poland, in Relation to Strains Nationally and Worldwide
PublicationIn recent years, there has been an observed increase in infections caused by carbapenem-resistant Klebsiella pneumonia (Kp) strains. The aim of this study was the phenotypic and genotypic analysis of eight K. pneumoniae NDM (Kp NDM) isolates, recovered in Poland during the years 2016 and 2018 from seven patients with urinary tract infections (UTIs), asymptomatic bacteriuria (ABU), or colonization of the gut. PCR melting profile...
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Structural, spectral and magnetic properties of Ni(II), Co(II) and Cd(II) compounds with imidazole derivatives and silanethiolate ligands
PublicationA series of new metal heteroleptic complexes have been obtained in simple reactions of 1-(3-aminopropyl)-imidazole (api) and 1,4-bis(imidazol-1-yl)-butane (bbi) ligands with metal silanethiolates or acetylacetonates. The obtained complexes are the coordination polymers [Ni{SSi(tBuO)3}2(μ-api)]n1, [Co{SSi(tBuO)3}2(μ-api)]n2, [Cd{SSi(tBuO)3}2(μ-api)·2CH3OH]n3, [Cd{SSi(tBuO)3}2(μ-bbi)·CHCl3]n4 and the dimer [Co{SSi(tBuO)3}2(μ-bbi)·3CH3OH]25....
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Struktura szkieł krzemianowych z atomami Pb i Bi w świetle badań widm ab-sorpcyjnych promieniowania rentgenowskiego i symulacji dynamiczno-moleku- larnych.**2002, 156 s. 96 rys. 21 tab. bibliogr. 163 poz. maszyn. Rozprawa doktorska /20.12.2002/ WFTiMS PG. Promotor: dr hab.inż. L. Murawski, prof. ndzw. PG.
PublicationCelem niniejszej rozprawy było zbadanie blisko- i średniozasięgowego upo-rządkowania wokół atomów Pb, Bi w szkłach niemodyfikowanych i modyfikowanychpoprzez wygrzewanie w atmosferze wodoru, zbadanie wpływu warunków redukcji iskładu szkła na proces aglomeracji atomów Pb i Bi, określenie podatności ba-danych szkieł na modyfikącję strukturalną oraz weryfikacja oddziaływań mię-dzyatomowych używanych w symulacjach MD.
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Experimental and numerical investigation of crosstalk effect in coupled coplanar waveguides - part i: bi-mode coupled line representation
PublicationW pracy przedstawiono analizę zjawiska przesłuchu w strukturze sprzężonych falowodów koplanarnych. Analiza wykorzystując metodę przestrzeni widmowej i bazując na dwurodzajowym modelu pary linii sprzężonych uwzględnia efekty dyspersji obserwowane w zakresie wysokich częstotliwośći. Przedyskutowano zagadnienie sposobu definicji impedancji charakterystycznych dla prowadzonych rodzajów pola. Wyniki modelowania numerycznego potwierdzono...