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Search results for: CONFORMATIONAL TRANSITION
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Magnetic Phase Transition and Exchange Bias in $$\hbox {Ni}_{45}\hbox {Co}_{5}\hbox {Mn}_{35.5}\hbox {In}_{14.5}$$ Ni 45 Co 5 Mn 35.5 In 14.5 Heusler Alloy
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Molecular geometry and optical activity of helically chiral N-nitrosamines derived from 1,2,3,4-tetrahydro- and 1,2,3,4,7,8,9,10-octahydro-1,10-phenanthroline
PublicationX-ray crystallographic analysis of the title N-nitrosamines revealed that they assume helical conformations in the solid state. Nitrosamines 1b and 2b were resolved by inclusion crystallization with optically active diols (TADDOLs). The absolute configuration of the guest molecules in the complexes 1b·3b and 2b·3b was assigned as M. The optical activity of the resolved compounds is manifested by their solid state CD spectra, which...
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Data on LEGO sets release dates and worldwide retail prices combined with aftermarket transaction prices in Poland between June 2018 and June 2023
PublicationThe dataset contains LEGO bricks sets item count and pricing history for AI-based set pricing prediction. The data spans the timeframe from June 2018 to June 2023. The data was obtained from three sources: Brickset.com (LEGO sets retail prices, release dates, and IDs), Lego.com official web page (ID number of each set that was released by Lego, its retail prices, the current status of the set) and promoklocki.pl web page (the retail...
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The demand for skills and labour costs in partner countries
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The shape of an ROC curve in the evaluation of credit scoring models
PublicationThe AUC, i.e. the area under the receiver operating characteristic (ROC) curve, or its scaled version, the Gini coefficient, are the standard measures of the discriminatory power of credit scoring. Using binormal ROC curve models, we show how the shape of the curves affects the economic benefits of using scoring models with the same AUC. Based on the results, we propose that the shape parameter of the fitted ROC curve is reported...
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The demand for skills and labour cost in partner countries. Evidence from the enlarged EU
PublicationWe analyse the consequences of trade integration in Europe (1995-2005) detecting how the labour costs in partner countries affect the domestic demand for high- and low-skilled labour in 'Old' (EU-15) and five 'New' EU member states. In general, independently of the skill level of workers, the results suggest complementarity between domestic and foreign labour. However, when we take into account the typology of sectors, the demand...
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Pre- and Post-consolidated Sediment Deformations in the Transitional Terrigeneous Series PZt (Zechstein/Lower Buntsandstein)in the Grodziec Syncline, Sudetes: Process Interpretation and Regional Implications
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Ab Initio Study of the Electronic Spectrum of 7-Hydroxyquinoline
PublicationThe electronic spectrum of 7-hydroxyquinoline has been studied by using ab initio Multi-State Multi-Reference Møller-Plesset Second-Order Perturbation Theory (MSMRMP2). The energy range up to 6.5 eV is taken into consideration. The lowest π–π* transition is calculated to have an energy of 3.65 eV in good agreement with experimental data. Several other π–π* transitions are predicted to have excitation energies of 4.93, 5.20, 5.47,...
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Избранные проблемы перевода специальных текстов (на примере польского и русского языков) [Selected problems in translation of specialized texts as exemplified in the Polish and Russian languages]
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L1 Cell Adhesion Molecule Overexpression Down Regulates Phosphacan and Up Regulates Structural Plasticity-Related Genes Rostral and Caudal to the Complete Spinal Cord Transection
PublicationL1 cell adhesion molecule (L1CAM) supports spinal cord cellular milieu after contusion and compression lesions, contributing to neuroprotection, promoting axonal outgrowth, and reducing outgrowth-inhibitory molecules in lesion proximity. We extended investigations into L1CAM molecular targets and explored long-distance effects of L1CAM rostral and caudal to complete spinal cord transection (SCT) in...
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Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods
PublicationWe present the experimental high-resolution vacuum ultraviolet (VUV) photoabsorption spectra of phenol covering for the first time the full 4.3–10.8 eV energy-range, with absolute cross sections determined. Theoretical calculations on the vertical excitation energies and oscillator strengths were performed using time-dependent density functional theory and the equation-of-motion coupled cluster method restricted to single and double...
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Evaluation of Readiness of IT Organizations to Agile Transformation Based on Case-Based Reasoning
PublicationNowadays many of IT organization decides to change the way of delivering from classic, waterfall approach to agile. This transition is called “agile transformation” (AT). The problem of this process is that part of companies started AT without any analysis. This causes that many of transitions fails and organizations must return to old methods of delivering. Cost of return is significant and number of projects with violated project...
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The Matter of Decision-Making Control Over Operation Processes of Marine Power Plant Systems with the Use of their Models in the form of Semi-Markov Decision-Making Processes
PublicationThe article presents the possibility to control the real operation process of an arbitrary device installed in the marine power plant based on the four-state semi-Markov process, being the model of the process, which describes the transition process of operational states of the device and the transition process of its technical states. All these states are precisely defined for the ship main engine (SG). A hypothesis is proposed...
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Series of MI[Co(bpy)3][Mo(CN)8]·nH2O (MI = Li (1), K (2), Rb (3), Cs (4); n = 7−8) Exhibiting Reversible Diamagnetic to Paramagnetic Transition Coupled with Dehydration−Rehydration Process
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From flow to jamming: Lattice Gas Automaton simulations in granular materials
PublicationWe introduce the first extension of a Lattice Gas Automaton (LGA) model to accurately replicate observed emergent phenomena in granular materials with a special focus on previously unexplored jamming transitions by incorporating gravitational effects, energy dissipation in particle collisions, and wall friction. We successfully reproduce flow rate evolution, density wave formation, and jamming transition observed in experiments....
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Magnetic properties of BiFeO3micro-cubes synthesized by microwave agitation
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Layer contraction of smectic liquid crystals and the compensation model
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Superconductivity in amorphous thin films of tin–copper
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Effect of Cr and Mn doping on ferroelectric and dielectric properties of Li1.72Na0.28Ge4O9 single crystals
PublicationLi1.72Na0.28Ge4O9 single crystals pure and slightly doped with chromium and manganese, obtained by Czochralski growth, were investigated for their ferroelectric and dielectric properties. The change in stoichometry of Li2− x Na x Ge4O9 (x = 0.28) crystals doped with Cr and Mn (0.1 mol.%) had an influence on the value of ferroelectric-to-paraelectric phase transition temperature, T c. The applied doping affects the T c value by...
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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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PTD4 Peptide Increases Neural Viability in an In Vitro Model of Acute Ischemic Stroke
PublicationIschemic stroke is a disturbance in cerebral blood flow caused by brain tissue ischemia and hypoxia. We optimized a multifactorial in vitro model of acute ischemic stroke using rat primary neural cultures. This model was exploited to investigate the pro-viable activity of cell-penetrating peptides: arginine-rich Tat(49–57)-NH2 (R49KKRRQRRR57-amide) and its less basic analogue, PTD4 (Y47ARAAARQARA57-amide). Our model included glucose...
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Online stores' credibility: the moderating role of customers' gender and self-efficacy
PublicationThe evaluation of online stores’ credibility by customers in regard of gender and self-efficacy is presented. Two groups of attributes, usability and informational content, were characteristics of credibility. The survey involved students as representatives of the largest group of the Internet users. As shown by the results obtained, the informational content of online stores (such as recommendations) and its professionalism was...
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Połączenie G3 dwóch kierunków prostych z użyciem krzywej NURBS
PublicationW artykule przedstawiono nową metodę projektowania układu geometrycznego toru kolejowego opartą na zastosowaniu krzywych NURBS (Non-Uniform Rational B-Spline) do opisu krzywizny. Punkty kontrolne krzywej NURBS wyznaczane są w procesie optymalizacji za pomocą algorytmu genetycznego. Jako kryterium optymalizacji przyjęto minimalizację oddziaływań dynamicznych występujących w układzie tor-pojazd przy spełnieniu warunków geometrycznych...
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Synthesis, spectroscopy and crystal structure determination of heteroleptic cobalt(II) silanethiolates with pyridine derivatives
PublicationCztery nowe tri-tert-butoksysilanotiolanowe kompleksy kobaltu(II) z 3- i 4-metylopirydyną zostały zsyntetyzowane i scharakteryzowane. Monometaliczne kompleksy otrzymano w reakcji bimetalicznego kompleksu [Co(SSi(OtBu)3(NH3)]2, który posłużył jako substrat kobaltu(II). Nowe związki zostały scharakteryzowane przy użyciu rentgenografii strukturalnej oraz spektroskopii UV-vis i FT-IR, a także za pomocą analizy elementarnej. Kompleksy...
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Rosyjskie piśmiennictwo naukowe z zakresu przekładoznawstwa. Rzecz o monografii bibliograficznej Ewy Konefał pt. Przekładoznawstwo rosyjskie. Tom 1: Autoreferaty dysertacji 1937–2015 (Wydawnictwo Uniwersytetu Gdańskiego, Gdańsk 2016) [Russian academic literature in the field of translation studies. About Eva Konefał’s bibliographic monograph Russian translation studies. Volume 1: Abstracts of dissertations 1937-2015 (Publishing house of Gdansk University, Gdansk 2016)]
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Systematic Management of Simulation State for Multi-Branch Simulations in Simulink
PublicationSystematic simulation is a technique related and motivated by the formal analysis of hybrid dynamic systems. It combines the exhaustive and conservative nature of traditional model checking with numerical simulation for providing efficient algorithms to manage simulations. Multi-branch simulation is the concept advancing simulation efficiency by reducing the number of state transitions. This paper introduces an approach to implement...
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Interaction of cisplatin and two potential antitumoral platinum(ii) complexes with a model lipid membrane: a combined NMR and MD study
PublicationIn this study, the interaction of cisplatin (1) and two potential antitumoral Pt(II) complexes (2 and 3) with a model DMPC bilayer was investigated by multinuclear NMR spectroscopy and MD simulations in order to understand its implication for the different antitumoral properties shown by the three complexes. In particular, 31P, 13C and 2H solid state NMR experiments were performed to obtain information on the phase structure, phase...
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Effect of pH on optical sensing with poly-L-lysine-modified nanodiamonds
PublicationNitrogen-vacancy (NV) centers are crystallographic defects which provide diamonds with unique physical properties. The centers are known for their intensive, time-stable fluorescence, and an electron spin, which exhibits long coherence time and may be manipulated using external stimuli. Nanodiamonds containing the NV centers are promising tools in biolabeling, biosensing, and drug delivery due to the aforementioned properties of...
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Chiral and achiral crystals, charge-assisted hydrogen-bond patterns and self-organization of selected solid diaminium thiosulfates
PublicationAbstract A series of diaminium thiosulfates, derivatives of diamines: NH2CH2CH(CH3)NH2 (1) and NH2(CH2)nNH2, n = 3-6 (2-5 respectively)and thiosulfuric acid were prepared and their structures determined by crystal X-ray diffraction analysis. Compounds 1, 2 and 4 turned out to be hydrates. The crystal structure of 1,2-proylenediaminium thiosulfate is chiral and exhibits spontaneous resolution. Crystals for both enantiomers...
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A coarse‐grained approach to NMR ‐data‐assisted modeling of protein structures
PublicationThe ESCASA algorithm for analytical estimation of proton positions from coarse-grained geometry developed in our recent work has been implemented in modeling protein structures with the highly coarse-grained UNRES model of polypeptide chains (two sites per residue) and nuclear magnetic resonance (NMR) data. A penalty function with the shape of intersecting gorges was applied to treat ambiguous distance restraints, which automatically...
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Enzymatic cross-linking of β-lactoglobulin in solution and at air–water interface: Structural constraints
PublicationEffective and controlled use of cross-linking enzymes in structure engineering of food systems depends on characterization of the favorable conditions for enzyme-substrate complex and the limiting factors for the desired modification. In this respect, we analyzed the susceptibility of bovine β-lactoglobulin (BLG) to enzymatic cross-linking by Trichoderma reesei tyrosinase (TrTyr) and transglutaminase (TG). Changes in BLG molecular...
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Photoelectron spectroscopy of a series of acetate and propionate esters
PublicationThe electronic state and photoionization spectroscopy of a series of acetate esters: methyl acetate, isopropyl acetate, butyl acetate and pentyl acetate as well as two propionates: methyl propionate and ethyl propionate, have been determined using vacuum-ultraviolet photoelectron spectroscopy. These experimental investigations are complemented by ab initio calculations. The measured first adiabatic and vertical ionization energies...
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Influence of Sn and Pb Ions Substitutions on Dielectric Properties of Barium Titanate
PublicationThe results of the microstructural and dielectric measurements of (Ba1-xPbx)(Ti1-xSnx)O3 (BPTSx) (x = 0, 0.05, 0.10, 0.30) polycrystalline samples are presented. The samples were obtained by means of a high temperature synthesis and their expected stoichiometry was confirmed by energy dispersive spectroscopy (EDS) measurements. The dielectric properties of BPTSx were studied with the use of broadband dielectric spectroscopy. The...
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Book Chapter in the Prime Archives in Chemistry: 2nd Edition (dissemination of knowledge)
PublicationTo cite a chapter in a book include: Jaroslaw Spychala. The CON−H….+NH2 Blue-Shifting H-Bond Stabilizing Effect on Z Secondary Amides and Cyclic System Conformational Rearrangement through an Alkylamine-Chain Migration Pathway. In: VSR Rajasekhar Pullabhotla, editor. Prime Archives in Chemistry: 2nd Edition. Hyderabad, India: Vide Leaf. 2022. https://doi.org/10.1155/2022/1707245
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The synthesis and structure of a potential immunosuppressant: N-mycophenoyl malonic acid dimethyl ester
PublicationThe synthesis of a potential immunosuppressant, i.e. dimethyl ester of N-mycophenoyl malonic acid was optimized in the reaction of mycophenolic acid (MPA) with amino malonic dimethyl ester in the presence of propanephosphonic anhydride (T3P) as a coupling reagent. The structural properties of the obtained MPA derivative were investigated by NMR, MS and single crystal X-ray diffraction methods. Theoretical considerations of conformational...
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Anion recognition by phosphonium calix[4]arens: synthesis and physico-chemical studies
Publicationp-tert-butylcalix[4]arenes in the cone conformation, di-and tetra substituted at the narrow rim with charged phosphonium groups have been synthesies and characterised.
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Dissociation and fragmentation of furan by electron impact
PublicationDissociation and fragmentation processes that produce electronically excited atomic and molecular fragments, following electron impact excitation, have been studied in furan. The optical excitation technique has been employed over the electron incident energy range 15-95 eV. Formation of excited hydrogen atoms H(n) in the n = 4-10 states has been detected by observation of the Balmer series. The diatomic CH fragments are formed...
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Z polskiej leksykografii przekładowej. Bibliografia słowników z językiem rosyjskim za lata 2005–2011 w układzie chronologicznym [From the Polish translation lexicography. A bibliography of dictionaries with the Russian language, years 2005–2011, in a chronological order]
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Dispiro[cyclopropane-1,50-endo-tricyclo-[5.2.1.02,6]deca-3,8-diene-100,100-cyclopropane]
PublicationThe title compound, C14H16, is built up from three fivememberedrings. Two of the five-membered rings display anenvelope conformation and the third one is almost planar(r.m.s. deviation = 0.014 A ° ).
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Heat treatment effect on Eu3+ doped TeO2-BaO-Bi2O3 glass systems with Ag nanoparticles.
PublicationGlass systems of 73TeO2-4BaO-3Bi2O3-2Eu2O3-xAg ( in molar ratio where x= 0, 1, 2, 3) compositions have been successfully synthesized. Silver nanoparticles were obtained with the employment of heat treatment (HT) procedure executed at 350 °C. Glass transition temperatures of different compositions have been determined through DSC measurements. XRD measurement results presented characteristic amorphous halo indicating lack of long...
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Complexation of amino acids derivatives in water by calix[4]arene phosphonic acids
PublicationSeries of the calix[4]arene phosphonic acids with various substituents at the lower rim was synthesized. Complexing properties of these receptors towards methyl esters of six amino acids strongly depended on the calix[4]arene conformation flexibility. The complex formation processes were monitored using 1H NMR spectroscopy (deuterated phosphate buffer at pD 7.3, 22 oC) and association constant values were evaluated. Inherently...
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Molecular basis and potential activity of HIV-1 reverse transcriptase toward trimethylamine-based compounds
PublicationReverse transcriptase (RT) inhibitors are currently used to treat human immunodeficiency virus (HIV)-1 infections. In this work, novel triethylamine derivatives were designed and studied by rigid and flexible docking and molecular dynamics (MD) approaches. An apo form of HIV-1 RT was also studied by MD simulation to analyze comparative response of protein in ligand-bound and ligand-unbound forms. Among newly designed HIV-1 RT inhibitors,...
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Ferromagnetism in Pr-rich binary Pr7Ru3 intermetallic compound
PublicationWe present the synthesis and experimental characterization of the binary intermetallic compound Pr7Ru3. The polycrystalline sample was prepared by arc melting pure Pr and Ru, followed by homogenization at 500 °C and 600 °C for 48 and 89 h, respectively. Powder x-ray diffraction confirms that Pr7Ru3 crystallizes in an orthorhombic crystal structure (Pnma, space group no. 62) with the lattice parameters: a = 7.3606(7) Å, b = 23.120(1)...
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The regional energy transformation in the context of renewable energy sources potential
PublicationThe topics addressed in the article concern the problem of exploiting the potential of renewable energy sources (RES) at the regional level and the problem of the course of regional energy transition processes. Throughout the world, energy transition proceeds in a specific way for each country, due to the different potential of the selected RES and political, institutional and socio-economic conditions. Energy transition processes...
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Unraveling the Interplay between DNA and Proteins: A Computational Exploration of Sequence and Structure-Specific Recognition Mechanisms
PublicationMy PhD dissertation focused on DNA-protein interactions and the recognition of specific DNA sequences and structures. I discovered that acidic amino acid residues (Asp/Glu) play a crucial role by exhibiting a preference for cytosine. Their contribution to binding affinity depends on nearby cytosines, balancing electrostatic repulsion with specific interactions. Acidic residues act as negative selectors, discouraging non-cytosine...
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Structural and spectroscopic analysis of a new family of monomeric diphosphinoboranes
PublicationWe present a series of amino- and aryl(diphosphino)boranes R2PB(R’’)PR’2, where R2P, R’2P = tBu2P, tBuPhP, Ph2P, Cy2P, and R’’ = iPr2N, Ph, which were obtained via the metathesis reaction of iPr2NBBr2 or PhBBr2 with selected lithium phosphides. The structures of isolated diphosphinoboranes were characterized in the solid state and in solution by means of X-ray diffraction and NMR spectroscopy, respectively. The utility of these...
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Adaptive Method for Modeling of Temporal Dependencies between Fields of Vision in Multi-Camera Surveillance Systems
PublicationA method of modeling the time of object transition between given pairs of cameras based on the Gaussian Mixture Model (GMM) is proposed in this article. Temporal dependencies modeling is a part of object re-identification based on the multi-camera experimental framework. The previously utilized Expectation-Maximization (EM) approach, requiring setting the number of mixtures arbitrarily as an input parameter, was extended with the...
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Network Approach to Increments of RR-intervals for Visualization of Dynamics of Cardiac Regulation
PublicationThe transition network for RR -increments is pre- sented in a directed and weighted graph, with vertices represent- ing RR -increments and edges corresponding to the order in a sequence of increments. The adjacency matrix and the transition matrix of this network provide a graphical tool which could be useful in the assessment of cardiac regulation. As an example, the method is applied in detecting differences between diurnal activity...
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Effect of Semiconductor Element Substitution on the Electric Properties of Barium Titanate Ceramics
PublicationThe investigated ceramics were prepared by a solid-state reaction from simple oxides and carbonates with the use of a mixed oxide method (MOM). The morphology of BaTi0.96Si0.04O3 (BTSi04) ceramics was characterised by means of a scanning electron microscopy (SEM). It was found that Si+4 ion substitution supported the grain growth process in BT-based ceramics. The EDS results confirmed the high purity and expected quantitative composition...
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Analityczna weryfikacja dokładności komercyjnych programów komputerowych wspomagających projektowanie układów geometrycznych toru
PublicationW pracy podjęto próbę wyjaśnienia kwestii uzyskiwanej dokładności w projektowaniu układów geometrycznych toru z wykorzystaniem komercyjnych programów komputerowych typu CAD. Użytkownikowi najczęściej nie są znane zasady działania tych programów, w tym również wykorzystywane algorytmy obliczeniowe. Opisano w sposób ogólny funkcjonowanie dwóch wiodących programów. Przedstawiono własną, analityczną metodę projektowania układów torowych,...