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Wyniki wyszukiwania dla: xrd molecular structures
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Application of gas chromatographic data and 2D molecular descriptors for accurate global mobility potential prediction
PublikacjaMobility is a key feature affecting the environmental fate, which is of particular importance in the case of persistent organic pollutants (POPs) and emerging pollutants (EPs). In this study, the global mobility classification artificial neural networks-based models employing GC retention times (RT) and 2D molecular descriptors were constructed and validated. The high usability of RT was confirmed based on the feature selection...
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Analysis of graphene multi-strip planar guiding structures with the use of spectral domain approach
PublikacjaSpectral domain approach is modified and used to analyze some simple structures containing graphene strips. The modification is simple and concerns the Green’s function only. Moreover, the method is combined with the recently published root finding algorithms, which significantly improve the efficiency of the analysis. The results obtained for a simple guiding structure is verified and the field displacement effect is confirmed.
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Time-of-flight electron scattering from molecular hydrogen: Benchmark cross sections for excitation of the X1Σ+g→b3Σ+u transition
PublikacjaThe electron impact X1Σ+g to b3Σ+u transition in molecular hydrogen is one of the most important dissociation pathways to forming atomic hydrogen atoms, and is of great importance in modeling astrophysical and industrial plasmas where molecular hydrogen is a substantial constituent. Recently it has been found that the convergent close-coupling (CCC) cross sections of Zammit et al. [Phys. Rev. A 95, 022708 (2017)] are up to a factor...
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Results of nanoindentation, XRD and microscopic studies of bacterial cellulose
Dane BadawczeThe archive contains the results of research on BNC bacterial biocellulose, which was modified in two ways. When BNC was synthesized, it was subjected to in situ modification involving the addition of hyuloronic acid to the bacterial medium. The second way of ex situ modification consisted of soaking the BNC in water and then convectionally drying it...
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The XRD diffraction patterns of La0.3Sr0.6Ce0.1Ni0.1W0.9O3-s precursor calcined under air atmosphere
Dane BadawczeThe dataset includes XRD patterns of La0.3Sr0.6Ce0.1Ni0.1W0.9O3-s precursor gel prepared using wet chemistry methods, namely modified Pechini route. The powders were calcined at 550oC for 5 h in air.
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The XRD diffraction patterns of La0.3Sr0.6Ce0.1Ni0.1Mo0.9O3-s precursor calcined under air atmosphere
Dane BadawczeThe dataset includes XRD patterns of La0.3Sr0.6Ce0.1Ni0.1Mo0.9O3-s precursor gel prepared using wet chemistry methods, namely modified Pechini route. The powders were calcined at 550oC for 5 h in air.
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The XRD diffraction patterns of La0.3Sr0.6Ce0.1Ni0.1W0.45Mo0.45O3-s precursor calcined under air atmosphere
Dane BadawczeThe dataset includes XRD patterns of La0.3Sr0.6Ce0.1Ni0.1W0.45Mo0.45O3-s precursor gel prepared using wet chemistry methods, namely modified Pechini route. The powders were calcined at 550oC for 5 h in air.
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The Product of Matrix Metalloproteinase Cleavage of Doxorubicin Conjugate for Anticancer Drug Delivery: Calorimetric, Spectroscopic, and Molecular Dynamics Studies on Peptide–Doxorubicin Binding to DNA
PublikacjaMatrix metalloproteinases (MMPs) are extracellular matrix degradation factors, promoting cancer progression. Hence, they could provide an enzyme-assisted delivery of doxorubicin (DOX) in cancer treatment. In the current study, the intercalation process of DOX and tetrapeptide-DOX, the product of the MMPs' cleavage of carrier-linked DOX, into dsDNA was investigated using stationary and time-resolved fluorescence spectroscopy, UV-Vis...
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Efficient model order reduction for FEM analysis of waveguide structures and resonators
PublikacjaAn efficient model order reduction method for three-dimensional Finite Element Method (FEM) analysis of waveguide structures is proposed. The method is based on the Efficient Modal Order Reduction (ENOR) algorithm for creating macro-elements in cascaded subdomains. The resulting macro-elements are represented by very compact submatrices, leading to significant reduction of the overall number of unknowns. The efficiency of the model...
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Slow-wave resonant structures in branch-line coupler miniaturization: a case study
PublikacjaA case study of novel slow-wave resonant structures dedicated to efficient microstrip branch-line coupler size reduction has been presented. A compact 3-dB branch-line coupler has been designed to mimic the performance of its conventional counterpart, simultaneously demonstrating a substantial 88% surface area reduction. The vital usefulness of the approach in the process of microstrip line abbreviation has been experimentally...
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Silver complexes stabilized by large silanethiolate ligands – crystal structures and luminescence properties
PublikacjaBulky silanethiolate and disiladithiolate ligands were applied to synthesize one mononuclear and three trinuclear silver complexes including two cyclic “microclusters” and a linear tri-nuclear silanethiolate complex. All obtained compounds are characterized by X-ray diffraction and FT-IR. NMR and emission spectroscopies were used where possible. The first trinuclear anionic silver thiolate is structurally characterized. The influence...
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Modeling of the M X-ray line structures for tungsten and L X-ray line structures for molybdenum
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Computationally Efficient Design Optimization of Compact Microwave and Antenna Structures
PublikacjaMiniaturization is one of the important concerns of contemporary wireless communication systems, especially regarding their passive microwave components, such as filters, couplers, power dividers, etc., as well as antennas. It is also very challenging, because adequate performance evaluation of such components requires full-wave electromagnetic (EM) simulation, which is computationally expensive. Although high-fidelity EM analysis...
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Crystal and electronic structures of Ni(II) silanethiolates containing flexible diamine ligands
PublikacjaFive nickel(II) complexes containing aliphatic diamines and tri-tert-butoxysilanethiolate ligand have been synthesized for the purpose of studying their structural, spectral (IR, UV–Vis, HF EPR) and thermal properties. Complexes (1)–(5) have been prepared in high yield by reactions of [Ni{SSi(OtBu)3}2(NH3)(H2O)] with 1.3-propanediamine (L1), 1,6-hexanediamine (L2), or 1,7-heptanediamine (L3). The X-ray structures were determined...
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DEM investigations of two-dimensional granular vortex- and anti-vortex- structures during plane strain compression.
PublikacjaDEM investigations of two-dimensional granular vortex- and anti-vortex- structures during plane strain compression.
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Hybrid Finite Element Method Development for Offshore Structures’ Calculation with the Implementation of Industry Standards
PublikacjaIn the design process of offshore steel structures, it is typical to employ commercial calculation codes in which simulationand evaluation of results are performed on the basis of the available standards (e.g. API, DNV, Lloyds). The modelingand solution rely on finite element methods and cover the simulation of the structure’s properties along with the influenceof the marine environment – sea currents, wave...
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Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations
PublikacjaWe present a complete exploration of the different fragmentation mechanisms of furan (C4H4O) operating at low and high energies. Three different theoretical approaches are combined to determine the structure of all possible reaction intermediates, many of them not described in previous studies, and a large number of pathways involving three types of fundamental elementary mechanisms: isomerization, fragmentation, and H/H2 loss...
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Novel 2-alkythio-4-chloro-N-[imino(heteroaryl)methyl]benzenesulfonamide Derivatives: Synthesis, Molecular Structure, Anticancer Activity and Metabolic Stability
PublikacjaA series of novel 2-alkythio-4-chloro-N-[imino-(heteroaryl)methyl]benzenesulfonamide derivatives, 8–24, were synthesized in the reaction of the N-(benzenesulfonyl)cyanamide potassium salts 1–7 with the appropriate mercaptoheterocycles. All the synthesized compounds were evaluated for their anticancer activity in HeLa, HCT-116 and MCF-7 cell lines. The most promising compounds, 11–13, molecular hybrids containing benzenesulfonamide...
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Dawid Ryś dr hab. inż.
OsobySZKOLENIA Szkolenie dotyczące metodyki zarządzania projektami PRINCE 2. Certyfikat kwalifikacji. Szkolenie dotyczące Mikromechaniki Pracy Mieszanek Mineralno-Asfaltowych Szkolenie doyczące interakcji koło pojazdu-nawierzchnia
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Expedited Yield-Driven Design of High-Frequency Structures by Kriging Surrogates in Confined Domains
PublikacjaUncertainty quantification is an important aspect of engineering design, also pertaining to the development and performance evaluation of high-frequency structures systems. Manufacturing tolerances as well as other types of uncertainties, related to material parameters (e.g., substrate permittivity) or operating conditions (e.g., bending) may affect the characteristics of antennas or microwave devices. For example, in the case...
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Modeling protein structures with the coarse-grained UNRES force field in the CASP14 experiment
PublikacjaThe UNited RESidue (UNRES) force field was tested in the 14th Community Wide Experiment on the Critical Assessment of Techniques for Protein Structure Prediction (CASP14), in which larger oligomeric and multimeric targets were present compared to previous editions. Three prediction modes were tested (i) ab initio (the UNRES group), (ii) contact-assisted (the UNRES- contact group), and (iii) template-assisted (the UNRES-template...
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Structural Dynamics and Stability of Composite Structures
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Monitoring of metal structures with the dynamic methods
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Unusual structures of Mg2F5- superhalogen anion
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Geodesic monitoring of tower and mast structures
PublikacjaW artykule przedstawiono obciążenia jakim są poddawane konstrukcje wieżowe i masztowe. Opisano zakres oraz wymagania dotyczące pomiarów geodezyjnych przeprowadzanych w czasie eksploatacji konstrukcji smukłych. Wskazano metody pomiaru oraz zaprezentowano niektóre sposoby pomiaru w praktyce. Zamieszczono wyniki pomiarów przemieszczeń elektrowni wiatrowej o mocy 2 MW i wysokości elementu wsporczego 80 m oraz zaprezentowano pomiary...
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Selected problems of stability of steel structures.
PublikacjaW pracy przedstawiono wyniki badań dotyczących stateczności wybranych konstrukcji stalowych. Prezentowane rozważania są oparte na klasycznych założeniach teorii prętów cienkościennych o nieodkształcalnym przekroju poprzecznym. Wyznaczono pierwszą wariację sił krytycznych pręta cienkościennego o bisymetrycznym otwartym przekroju poprzecznym uwzględniając następujące zmienne projektowe: ⎯wymiary przekroju poprzecznego, ⎯ charakterystyki...
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Geosynthetics tests in hydrotechnical structures design
PublikacjaW celu właściwego stosowania w konstrukcjach budowlanych (w tym również hydrotechnicznych)geosyntetyków - zarówno przepuszczalnych (geotekstylia i wyroby pokrewne) jak i nieprzepuszaczalnych (geomembrany i kompozyty uszczelniające), bardzo ważne jest wcześniejsze poddawanie go odpowiednim badaniom, których procedura musi być ściśle powiązana z późniejszym przeznaczeniem geomateriału i uwzględniać warunki, w jakich materiał będzie...
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Modal diagnostics of civil engineering structures.
PublikacjaKsiążka dotyczy zastosowania analizy modalnej do diagnostyki konstrukcji budowlanych.
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Simulation and identification of damage in bar structures.
PublikacjaPraca zawiera opis i testy 3 procedur badawczych dotyczących lokalizacjizniszczeń w konstrukcjach. Procedury bazują na danych modalnych jakie obiektgeneruje podczas swoich drgań tzn. częstościach własnych i postaciach drgań Badane są zmiany podatności układu, zmiany krzywizn postaci drgań i wrażli-wość częstości na założone zniszczenia. Odpowiednie procedury wiążące się ztymi trzema metodami są przestestowane na przykładzie wspornika...
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Development of quay structures for container harbour .
PublikacjaPrace poświęcono nowym rozwiązaniom konstrukcyjnym nabrzeży przeznaczonym do przeładunku kontenerów. Zwrócono przy tym głównie uwagę na spełnienie warunków stateczności w przypadku występowania dużych prędkości strumieni zaśrubowych wywołanych napędami statków podczas ich manewrowania.
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Strengthening of structures by shock transmission units.
PublikacjaCelem niniejszego artykułu jest analiza możliwości zastosowania tzw. przenośników drgań do wzmacniania konstrukcji budowlanych (w tym mostowych) narażonych na oddziaływania dynamiczne takie jak: wiatr, siły hamowania pojazdów czy trzęsienia ziemi.
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Seismic probabilistic assessment of steel and reinforced concrete structures including earthquake-induced pounding
PublikacjaRecent earthquakes demonstrate that prioritizing the retrofitting of buildings should be of the utmost importance for enhancing the seismic resilience and structural integrity of urban structures. To have a realistic results of the pounding effects in modeling process of retrofitting buildings, the present research provides seismic Probability Factors (PFs), which can be used for estimating collision effects without engaging in...
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BET specific surface area measurements of bismuth oxide (Bi2O3) and gadolinium oxide (Gd2O3) structures
Dane BadawczeThe BET specific surface area was measured using an N2 adsorption/desorption isotherm (Micromeritics ASAP 2460, Norcross, GA, USA).
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Changes on the Surface of the SiO2/C Composite, Leading to the Formation of Conductive Carbon Structures with Complex Nature of DC Conductivity
Dane BadawczeChanges on the Surface of the SiO2/C Composite, Leading to the Formation of Conductive Carbon Structures with Complex Nature of DC Conductivity
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Advanced Control Structures of Turbo Generator System of Nuclear Power Plant
PublikacjaIn the paper a synthesis of advanced control structures of turbine and synchronous generator for nuclear power plant working under changing operating conditions (supplied power level) is presented. It is based on the nonlinear models of the steam turbine and synchronous generator cooperating with the power system. Considered control structure consists of multi-regional fuzzy control systems with local linear controllers, including...
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Advanced Control Structures of Turbo Generator System of Nuclear Power Plant
PublikacjaIn the paper a synthesis of advanced control structures of turbine and synchronous generator for nuclear power plant working under changing operating conditions (supplied power level) is presented. It is based on the nonlinear models of the steam turbine and synchronous generator cooperating with the power system. Considered control structure consists of multi-regional fuzzy control systems with local linear controllers, including...
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Topological modifications for performance improvement and size reduction of wideband antenna structures
PublikacjaCompact antennas belong to the key components of modern communication systems. Their miniaturization is often achieved by introducing appropriate topological changes such as simple ground plane slots or tapered feeds. More sophisticated modifications are rarely considered in the literature because they normally lead to significant increase of the number of tunable parameters, which makes the antenna design process more challenging....
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On Reduced-Cost Design-Oriented Constrained Surrogate Modeling of Antenna Structures
PublikacjaDesign of contemporary antenna structures heavily relies on full-wave electromagnetic (EM) simulation models. Such models are essential to ensure reliability of evaluating antenna characteristics, yet, they are computationally expensive and therefore unsuitable for handling tasks that require multiple analyses, e.g., parametric optimization. The cost issue can be alleviated by using fast surrogate models. Conventional data-driven...
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The molecular function of kallikrein‐related peptidase 14 demonstrates a key modulatory role in advanced prostate cancer
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Catalytic Mechanism of Non-Target DNA Cleavage in CRISPR-Cas9 Revealed by Ab Initio Molecular Dynamics
PublikacjaCRISPR-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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Excited state properties of a series of molecular photocatalysts investigated by time dependent density functional theory.
PublikacjaTime dependent density functional theory calculations are applied on a series of molecular photocatalysts of the type [(tbbpy)2M1(tpphz)M2X2]2+ (M1 = Ru, Os; M2 = Pd, Pt; X = Cl, I) in order to provide information concerning the photochemistry occurring upon excitation of the compounds in the visible region. To this aim, the energies, oscillator strengths and orbital characters of the singlet and triplet excited states are investigated....
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A New Adaptive Method for the Extraction of Steel Design Structures from an Integrated Point Cloud
Dane BadawczeA new automatic and adaptive algorithm for edge extraction from a random point cloud was developed and presented herein. The proposed algorithm was tested using real measurement data. The developed algorithm is able to realistically reduce the amount of redundant data and correctly extract stable edges representing the geometric structures of a studied...
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A Proposed Molecular Mechanism of High-Dose Vitamin D3 Supplementation in Prevention and Treatment of Preeclampsia
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An Efficient PEEC-Based Method for Full-Wave Analysis of Microstrip Structures
PublikacjaThis article introduces an efficient method for the equivalent circuit characterization and full-wave analysis of microstrip structures, leveraging the full-wave partial element equivalent circuit (PEEC). In particular, the multilayered Green's function is evaluated using the discrete complex-image method (DCIM) and employed to establish the mixed potential integral equations. The proposed strategy considers time delays for the...
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Crystal structures of aminotransferases Aro8 and Aro9 from Candida albicans and structural insights into their properties
PublikacjaAminotransferases catalyze reversibly the transamination reaction by a ping-pong bi-bi mechanism with pyridoxal 5′-phosphate (PLP) as a cofactor. Various aminotransferases acting on a range of substrates have been reported. Aromatic transaminases are able to catalyze the transamination reaction with both aromatic and acidic substrates. Two aminotransferases from C. albicans, Aro8p and Aro9p, have been identified recently, exhibiting...
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Particle Shape Effect on Macroscopic Behaviour of Underground Structures: Numerical and Experimental Study
PublikacjaAbstract: The mechanical performance of underground flexible structures such as buried pipes or culverts made of plastics depend not only on the properties of the structure, but also on the material surrounding it. Flexible drains can deflect by 30% with the joints staying tight, or even invert. Large deformations of the structure are difficult to model in the framework of Finite Element Method, but straightforward in Discrete...
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Particle Shape Effect on Macroscopic Behaviour of Underground Structures: Numerical and Experimental Study
PublikacjaThe mechanical performance of underground flexible structures such as buried pipes or culverts made of plastics depend not only on the properties of the structure, but also the material surrounding it. Flexible drains can deflect by 30% with the joints staying tight, or even invert. Large deformations of the structure are difficult to model in the framework of Finite Element Method, but straightforward in Discrete Element Methods....
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Pareto Ranking Bisection Algorithm for Expedited Multi-Objective Optimization of Antenna Structures
PublikacjaThe purpose of this letter is introduction of a novel methodology for expedited multi-objective design of antenna structures. The key component of the presented approach is fast identification of the initial representation of the Pareto front (i.e., a set of design representing the best possible trade-offs between conflicting objectives) using a Pareto-ranking bisection algorithm. The algorithm finds a discrete set of Pareto-optimal...
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Accelerated Re-Design of Antenna Structures Using Sensitivity-Based Inverse Surrogates
PublikacjaThe paper proposes a novel framework for accelerated re-design (dimension scaling) of antenna structures using inverse surrogates. The major contribution of the work is a sensitivity-based model identification procedure, which permits a significant reduction of the number of reference designs required to render the surrogate. Rigorous formulation of the approach is supplemented by its comprehensive numerical validation using a...
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Recent Advances in Performance-Driven Surrogate Modeling of High-Frequency Structures
PublikacjaDesign of high‐frequency structures, including microwave and antenna components, heavily relies on full‐wave electromagnetic (EM) simulation models. Their reliability comes at a price of a considerable computational cost. This may lead to practical issues whenever numerous EM analyses are to be executed, e.g., in the case of parametric optimization. The difficulties entailed by massive simulations may be mitigated by the use of...