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Bis(diisopropylammonium) thiosulfate and bis(tert-butylammonium) thiosulfate
PublikacjaTwo new dialkylammonium thiosulfates, namely bis(diisopropylammonium) thiosulfate, 2C6H16N+S2O3 2-, (I), and bis(tert-butylammonium) thiosulfate, 2C4H12N+S2O3 2-, (II), have been characterized. The secondary ammonium salt (I) crystallizes with Z = 4, while the primary ammonium salt (II), with more...
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Physical crosslinking of hyaluronic acid in the presence of phospholipids in an aqueous nano-environment
PublikacjaHyaluronic acid and phospholipids are two components in the synovial joint cavity that contribute to joint lubrication synergistically. Molecular dynamics simulations were performed and hydrogen bonds in hyaluronic acid were analyzed to identify specific sites that are responsible for its physical cross-linking. Two molecular masses of hyaluronic acid, 10 kDa and 160 kDa, were considered. We use molecular dynamics simulations and...
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Waterborne polyesters partially based on renewable resources
PublikacjaA new experimental approach for preparing biobased, water-soluble polyesters via titanium(IV) n-butoxide-catalyzed bulk polycondensation is presented. In the described method polymers were obtained from isosorbide, maleic anhydride and poly(ethylene glycol). The chemical structure of the synthesized polyesters was confirmed using 2D NMR spectroscopy and by titration methods. Careful analysis of 2D NMR spectra viz. Correlation Spectra...
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Cooperativity of Halogen- and Chalcogen-Bonding Interactions in the Self-Assembly of 4‑Iodoethynyl- and 4,7-Bis(iodoethynyl)benzo-2,1,3-chalcogenadiazoles: Crystal Structures, Hirshfeld Surface Analyses, and Crystal Lattice Energy Calculations
PublikacjaSeveral new 4-iodoethynyl- and 4,7-bis- (iodoethynyl)benzo-2,1,3-chalcogenadiazoles were prepared, and a comprehensive analysis of the most prominent secondary bonding interactions responsible for the crystal self-assembly was performed using X-ray diffraction. The presence of both the iodoethynyl and chalcogenadiazole moieties allows an evaluation of the preference of these molecules to aggregate through either chalcogen- or halogen-bonding...
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Low-Cost Surrogate Models for Microwave Filters
PublikacjaA novel low-cost kriging-based multivariable parametric macromodeling technique for microwave filters is presented. Kriging is used to model both the residues and poles of a microwave filter's reflection coefficient, and the zeros of the transmission coefficient. The proposed residue-pole-zero (RPZ) technique is demonstrated to efficiently model a high dimensional (8D) microwave filter with pseudoelliptic characteristics.
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Thermoplastic elastomer filaments and their application In 3D printig
PublikacjaThe paper provides an overview on the materials used in the 3D printing technology (the Polish and foreign market) with a particular focus on flexible filaments and their possible application in the industry. There are described the techniques of 3D printing and modern filaments available on the market. There is observed the increase of interest in the production of products from filaments based on thermoplastic elastomers (TPE),...
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Gold(III) complexes with chloride and cyanopyridines: Facilitated hydrolysis of nitrile ligand to amide and antibacterial activity
PublikacjaA range of novel simple gold(III) compounds has been synthesized in their monocrystalline form, including two previously unknown chloro-complexes of Au3+ with 2-cyanopyridine or 3-cyanopyridine, respectively. Our investigations have revealed the intricate nature of the reaction between 2-cyanopyridine and tetrachloroauric acid, yielding at least three distinct products. The main product, obtained in high yield, is a salt featuring...
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Chalcogen bonding interactions in a series of aromatic selenocyanates
PublikacjaSelenium atoms in aromatic selenocyanates are characterized by the occurrence of two σ-holes, a stronger one in the prolongation of the NC–Se bond and a weaker one in the prolongation of the Ar–Se bond. The crystal structures of several bis(selenocyanato) derivatives, prepared by a method originally developed for ortho bis-substituted derivatives, illustrate very well this difference, with a short NC–Se⋯NC ChB interaction organizing...
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Buckling of frame braced by linear elastic springs
PublikacjaIn the design codes and specifications, simplifed formulae or diagrams are given for determining the buckling lengths of frame columns based on the ruling criterion of considering frames as sway or non sway. Due to the fact that, the code formulae utilize onlylocal stifness distributions, these formulae may yield in certain cases rather erroneous results. In most code formulas a case of weakly braced frames is usually not considered.In...
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Hopping or Tunneling? Tailoring the Electron Transport Mechanisms through Hydrogen Bonding Geometry in the Boron-Doped Diamond Molecular Junctions
PublikacjaMechanisms of charge transport in molecular junctions involving hydrogen bonds are complex and remain mostly unclear. This study is focused on the elucidation of the electron transfer in a molecular device consisting of two boron-doped diamond interfaces bound with an aromatic linker and a hydrogen bonding surrogating molecule. The projected local density of states (PLODS) analysis coupled with transmission spectra and current−voltage...
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Materiały stosowane do wytwarzania implantów kości
PublikacjaMateriały stosowane do wytwarzania implantów kostnych muszą być biokompatybilne, nietoksyczne, bioaktywne oraz wykazywać odpowiednie właściwości mechaniczne, takie jak wytrzymałość na ściskanie, na zginanie oraz sztywność i twardość. Gama stosowanych materiałów jest bardzo szeroka, obejmuje metale, polimery, ceramikę oraz ich kompozyty. Każdy z tych materiałów ma swoje mocne i słabe strony. Praca stanowi przegląd materiałów stosowanych...
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Crystal structures of the DsbG disulfide isomerase reveal an unstable disulfide
PublikacjaDsb proteins control the formation and rearrangement of disulfide bonds during the folding of secreted and membrane proteins in bacteria. DsbG, a member of this family, has disulfide bond isomerase and chaperone activity. Here, we present two crystal structures of DsbG at 1.7- and 2.0-Angstrom resolution that are meant to represent the reduced and oxidized forms, respectively. The oxidized structure, however, reveals a mixture...
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Comprehensive evaluation of physical properties and carbon dioxide capacities of new 2-(butylamino)ethanol-based deep eutectic solvents
PublikacjaThe aim of this research was to assess the impact of the components of alkanolamine deep eutectic solvents (DESs) on the physical properties of those DESs and their carbon dioxide capacity. To achieve this goal, novel deep eutectic solvents were synthesized by using 2-(butylamino)ethanol (BAE) as the hydrogen bond donor (HBD), along with tetrabutylammonium bromide TBAB), tetrabutylammonium chloride (TBAC), or tetraethy- lammonium...
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3D buckling analysis of a truss with horizontal braces
PublikacjaThe present research is devoted to the study of out-of-plane buckling of a truss with horizontal braces. The truss is a model of real roof truss scaled by factor ¼. A linear buckling and a non-linear analysis with geometric and material nonlinearity were carried out. The truss buckling and limit load for different stiffnesses and number of braces are found. Numerical analysis are verified by experiment. Threshold bracing stiffness...
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Autonomous Driver Based on an Intelligent System of Decision-Making
PublikacjaThe paper presents and discusses a system (xDriver) which uses an Intelligent System of Decision-making (ISD) for the task of car driving. The principal subject is the implementation, simulation and testing of the ISD system described earlier in our publications for the task of autonomous driving. The design of the whole ISD system is a result of a thorough modelling of human psychology based on an extensive literature study. Concepts...
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Monosubstituted hydrazone β-cyclodextrin derivatives for pH-sensitive complex formation with aromatic drugs
PublikacjaA new and convenient synthetic pathway was developed to produce monosubstituted cyclodextrins with high yields. Each of the β-cyclodextrin derivatives described in this work has an aromatic substituent connected with cyclodextrin core by a pH-sensitive hydrazone linker and a carbon chain. Carbon chains differ in lengths having one or three carbon atoms. The correlation between water solubility and linker length was determined using...
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ANALYSIS OF ROLLING RESISTANCE OF TIRES WITH RUN FLAT INSERT APPLYING DRUM METHOD AND RADIAL CHARACTERISTIC
PublikacjaThis paper presents analysis of rolling resistance of tires with RUN FLAT insert applying drum method and radial characteristic. The conducted studies indicated changes in operational properties of wheel, occurring as a result of inflation pressure drop in the wheel. As regards radial elasticity, such changes result in significant drop of radial rigidity and increase of static deflection and increase of tire rolling resistance....
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Study on the prevalence of mobile phone use by car drivers – the case of Poland
Publikacja: Distracted driving is a significant factor affecting road safety and it can occur as a result of using mobile phones while driving. The aim of the current research is to present the prevalence of mobile phone use by Polish car drivers, based on the roadside and online survey. The field study showed that 11.6% of 1867 drivers were using mobile phones while being in motion and 26.1% of 203 drivers when stopped in front of traffic...
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Removal of Siloxanes from Model Biogas by Means of Deep Eutectic Solvents in Absorption Process
PublikacjaThe paper presents the screening of 20 deep eutectic solvents (DESs) composed of tetrapropylammonium bromide (TPABr) and glycols in various molar ratios, and 6 conventional solvents as absorbents for removal of siloxanes from model biogas stream. The screening was achieved using the conductor-like screening model for real solvents (COSMO-RS) based on the comparison of siloxane solubility in DESs. For the DES which was characterized...
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Extractive detoxification of feedstocks for the production of biofuels using new hydrophobic deep eutectic solvents – Experimental and theoretical studies
PublikacjaThe paper presents a synthesis of novel hydrophobic deep eutectic solvents (DESs) composed of natural components, which were used for removal of furfural (FF) and 5-hydroxymethylfurfural (HMF) from lignocellulosic hydrolysates. The main physicochemical properties of DESs were determined, followed by explanation of the DES formation mechanism, using 1H NMR, 13C NMR and FT-IR analysis and density functional theory (DFT). The most...
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Variable Order Differential Models of Bone Remodelling * *This work was supported by FCT, through IDMEC, under LAETA, projects UID/EMS/50022/2013, BoneSys, joint Polish-Portuguese project Modelling and controlling cancer evolution using fractional calculus, PERSEIDS (PTDC/EMS-SIS/0642/2014) and IF/00653/2012
Publikacja -
Chosen aspects of skeletal system modeling: Numerical solid and shell models of femur part
PublikacjaThe purpose of this paper is to present a new method of femur part modeling by using the finite element method. This method treats a femur part as a system composed of cortical and trabecular bone. For the purpose of determining a proper shape of femur part model there were created three models: a) the first one describes a femur part as a solid structure; b) the second one describes a femur part as a connection of cortical bone...
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3D Buckling Analysis of a Truss with Horizontal Braces
PublikacjaThe present research is devoted to the study of out–of–plane buckling of a truss with horizontal braces. The truss is a model of real roof truss scaled by factor 1=4. A linear buckling and a non–linear analysis with geometric and material non–linearity were carried out. The truss buckling and limit load for different stiffnesses and number of braces are found. Numerical analysis are verified by experiment. Threshold bracing stiffness condition...
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Solubility of Carbon Dioxide in Deep Eutectic Solvents Based on 3-Amino-1-Propanol and Tetraalkylammonium Salts at Low Pressure
PublikacjaDeep eutectic solvents (DESs) became an object of a great interest as an alternative to ionic liquids (ILs) and commonly used in CO2 capture amine solutions. In the present study, five different DESs based on 3-amino-1-propanol as physical-chemical CO2 absorbents were used. The composition was chosen in order to estimate the effects of hydrogen bond acceptor:hydrogen bond donor (HBA:HBD) molar ratio, anion type and length of alkyl...
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Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water molecules
PublikacjaThe study investigates the molecular structure of 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) and its derivatives in the gas phase using B3LYP and M06-2X functional methods. Intermolecular interactions are analyzed using natural bond orbital (NBO) and atoms in molecules (AIM) techniques. NO2-substituted TEMPO displays high reactivity, less stability, and softer properties. The study reveals that the stability of TEMPO derivatives...
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Modyfikacja cementu kostnego w celu uzyskania długotrwałej ochrony antybakteryjnej
PublikacjaNiniejsza rozprawa doktorska stanowi przewodnik po jednotematycznym cyklu publikacji, dotyczącym modyfikacji akrylowego cementu kostnego celem uzyskania długotrwałej i efektywnej ochrony antybakteryjnej. W ramach niego przeprowadzono badania eksperymentalne polegające na opracowaniu technologii wytwarzania modyfikowanego cementu kostnego oraz procedury medycznej jego stosowania. Cement kostny był modyfikowany przez zastosowanie...
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Toward Intelligent Vehicle Intrusion Detection Using the Neural Knowledge DNA
PublikacjaIn this paper, we propose a novel intrusion detection approach using past driving experience and the neural knowledge DNA for in-vehicle information system security. The neural knowledge DNA is a novel knowledge representation method designed to support discovering, storing, reusing, improving, and sharing knowledge among machines and computing systems. We examine our approach for classifying malicious vehicle control commands...
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5-Thiocyanato-2′-deoxyuridine as a possible radiosensitizer: electron-induced formation of uracil-C5-thiyl radical and its dimerization
PublikacjaIn this work, we have synthesized 5-thiocyanato-2′-deoxyuridine (SCNdU) along with the C6-deuterated nucleobase 5-thiocyanatouracil (6-D-SCNU) and studied their reactions with radiation-produced electrons. ESR spectra in γ-irradiated nitrogen-saturated frozen homogeneous solutions (7.5 M LiCl in H2O or D2O) of these compounds show that electron-induced S–CN bond cleavage occurs to form a thiyl radical (dU-5-S˙ or 6-D-U-5-S˙) and...
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Validation of Interpolation Algorithms for Multiscale UV-VIS Imaging Using UAV Spectrometer
PublikacjaIn this study, we present a comparison of popular methods for the interpolation of irregular spatial data in order to determine the applicability of each algorithm for hyperspectral reflectance estimation. The algorithms were benchmarked against a very high-resolution orthoimage from an RGB camera and medium-resolution satellite imagery from Sentinel-2A. We tested five interpolation algorithms: Triangulated Irregular Network (TIN),...
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Interpolator wykorzystujący filtr z maskowaniem charakterystyki częstotliwościowej
PublikacjaInterpolator o dużej krotności wymaga stosowania dolnoprzepustowych filtrów cyfrowych o bardzo wąskim paśmie przejściowym. Przekłada się to na dużą złożoność obliczeniową i problemy z projektowaniem filtrów interpolacyjnych. W pracy zaproponowano użycie metody FRM rozbijającej filtr o wąskim paśmie przejściowym na grupę filtrów o obniżonych wymaganiach, co zmniejsza liczbę niezerowych współczynników. W rezultacie użycie tego rozwiązania...
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Tuning the Laser-Induced Processing of 3D Porous Graphenic Nanostructures by Boron-Doped Diamond Particles for Flexible Microsupercapacitors
PublikacjaCarbon (sp3)-on-carbon (sp2) materials have the potential to revolutionize fields such as energy storage and microelectronics. However, the rational engineering and printing of carbon-on-carbon materials on flexible substrates remains a challenge in wearable electronics technology. This study demon-strates the scalable fabrication of flexible laser-induced graphene (LIG)-boron doped diamond nanowall (BDNW) hybrid nanostructures...
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Debonding of coin-shaped osseointegrated implants: Coupling of experimental and numerical approaches
PublikacjaWhile cementless implants are now widely used clinically, implant debonding still occur and is difficult to anticipate. Assessing the biomechanical strength of the bone–implant interface can help improving the understanding of osseointegration phenomena and thus preventing surgical failures. A dedicated and standardized implant model was considered. The samples were tested using a mode III cleavage device to assess the mechanical...
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In vitro antioxidative and binding properties of phenolics in traditional, citrus and exotic fruits
PublikacjaMany polyphenols bind proteins, therefore our research was focused on the potential of protein binding to polyphenols of investigated fruits and their health-related effects. The contents of polyphenols and related antioxidant activities of traditional, citrus and exotic fruits were compared. The presence of polyphenols (flavonoids and phenolic acids) in the investigated samples and their interaction with human serum albumin (HSA)...
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Induced-fit binding of laccase to gold and carbon electrodes for the biological fuel cell applications
PublikacjaAnalogues of laccase natural substrates (syringic, veratric, ferulic, vanillic, isovanillic, 3,5-dimethoxybenzoic aldehydes) were employed to bind and orient laccase molecules in a way which facilitates adsorption of the catalyst molecules and their electrical connection with the conductive support. Laccase was bound efficiently to these substrates both on gold and carbon electrodes forming, respectively, 2D and 3D films sensitive...
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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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Photochemical and thermal reaction of intermediates in the phenylnitrene rearangment inside a hemicarcerand
PublikacjaBroadband irradiation (λ > 320 nm) of hemicarceplex H1 between −74 °C and −84 °C, produces encapsulated didehydroazepine (2), triplet phenylnitrene (3PN), 2-azabicyclo[3.2.0]hepta-1,3,6-triene (6), and 4-azaspiro[2.4]hepta-1,4,6-triene (7). The highly strained anti-Bredt imine 6 is formed from 2 via a photochemical four-electron electrocyclization. Under the irradiation conditions, 6 rearranges further to azaspirene 7. In addition,...
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Polaronic and Mott insulating phase of layered magnetic vanadium trihalide VCl3
PublikacjaTwo-dimensional (2D) van der Waals (vdW) magnetic 3d-transition metal trihalides are a new class of functional materials showing exotic physical properties useful for spintronic and memory storage applications. In this article, we report the synthesis and electromagnetic characterization of single-crystalline vanadium trichloride, VCl 3 , a novel 2D layered vdW Mott insulator, which has a rhombohedral structure (R3, No. 148) at...
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Oxygen concentration regulated the efficient liquefaction of vulcanized natural rubber
PublikacjaOxidative liquefaction represents a promising avenue for the homogeneous and high-value utilization of waste tire rubber. Given that truck tires predominantly comprise natural rubber (NR), this study investigated the efficient liquefaction of vulcanized NR regulated by oxygen concentration. Remarkably, the liquefaction of vulcanized NR was realized with an oxygen concentration of 75 % at 200 °C within 3 min. FTIR spectroscopy showed...
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Molecular basis and potential activity of HIV-1 reverse transcriptase toward trimethylamine-based compounds
PublikacjaReverse 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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Material Parameters Identification of Historic Lighthouse Based on Operational Modal Analysis
PublikacjaIn the present paper, the identification of the material parameters of a masonry lighthouse is discussed. A fully non-invasive method was selected, in which the material properties were determined via numerical model validation applied to the first pair of natural frequencies and their related mode shapes, determined experimentally. The exact structural model was built by means of the finite element method. To obtain experimental...
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Fast EM-Driven Nature-Inspired Optimization of Antenna Input Characteristics Using Response Features and Variable-Resolution Simulation Models
PublikacjaUtilization of optimization technique is a must in the design of contemporary antenna systems. Often, global search methods are necessary, which are associated with high computational costs when conducted at the level of full-wave electromagnetic (EM) models. In this study, we introduce an innovative method for globally optimizing reflection responses of multi-band antennas. Our approach uses surrogates constructed based on response...
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Stability and load bearing capacity of a truss with elastic braces
PublikacjaThe present paper is devoted to the numerical and experimental investigations of stability of a truss stiffened by elastic braces. The model of a real roof truss scaled by factor ¼ was investigated. In the research the linear buckling and non-linear static analysis of the truss shell and beam model with geometric and material non-linearity is presented. The initial imperfections were assumed in the form of the first buckling mode....
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Surrogate modeling of impedance matching transformers by means of variable‐fidelity electromagnetic simulations and nested cokriging
PublikacjaAccurate performance evaluation of microwave components can be carried out using full‐wave electromagnetic (EM) simulation tools, routinely employed for circuit verification but also in the design process itself. Unfortunately, the computational cost of EM‐driven design may be high. This is especially pertinent to tasks entailing considerable number of simulations (eg, parametric optimization, statistical analysis). A possible...
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Structural and dynamic properties of water within the solvation layer around various conformations of the glycine-based polypeptide
PublikacjaSeveral conformations of the solvated glycine-based polypeptides were investigated using molecular dynamics simulations. Some properties of water in the neighbouring space around these molecules were investigated. It was found, that water forms a well-defined layer - the first solvation shell - around the peptide molecule, and thickness of this layer is independent of the peptide structure, and it equals to approximately 0.28 nm....
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A Subspace-Splitting Moment-Matching Model-Order Reduction Technique for Fast Wideband FEM Simulations of Microwave Structures
PublikacjaThis article describes a novel model-order reduction (MOR) approach for efficient wide frequency band finite-element method (FEM) simulations of microwave components. It relies on the splitting of the system transfer function into two components: a singular one that accounts for the in-band system poles and a regular part that has no in-band poles. In order to perform this splitting during the reduction process, the projection...
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Resonances and Dissociative Electron Attachment in HNCO
PublikacjaIn a combined experimental and theoretical study, we probe the dissociative electron attachment in isocyanic acid HNCO. The experimental absolute cross section for the NCO− fragment shows a sharp onset and fine structures near the threshold. The autoionizing state responsible for the dissociative attachment is found in both the R-matrix calculation and using analytic continuation in the coupling constant. The involved A' resonance...
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Experimental and Machine-Learning-Assisted Design of Pharmaceutically Acceptable Deep Eutectic Solvents for the Solubility Improvement of Non-Selective COX Inhibitors Ibuprofen and Ketoprofen
PublikacjaDeep eutectic solvents (DESs) are commonly used in pharmaceutical applications as excellent solubilizers of active substances. This study investigated the tuning of ibuprofen and ketoprofen solubility utilizing DESs containing choline chloride or betaine as hydrogen bond acceptors and various polyols (ethylene glycol, diethylene glycol, triethylene glycol, glycerol, 1,2-propanediol, 1,3-butanediol) as hydrogen bond donors. Experimental...
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Experimental and Machine-Learning-Assisted Design of Pharmaceutically Acceptable Deep Eutectic Solvents for the Solubility Improvement of Non-Selective COX Inhibitors Ibuprofen and Ketoprofen
PublikacjaDeep eutectic solvents (DESs) are commonly used in pharmaceutical applications as excellent solubilizers of active substances. This study investigated the tuning of ibuprofen and ketoprofen solubility utilizing DESs containing choline chloride or betaine as hydrogen bond acceptors and various polyols (ethylene glycol, diethylene glycol, triethylene glycol, glycerol, 1,2-propanediol, 1,3-butanediol) as hydrogen bond donors. Experimental...
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(1H-Pyrazole-[kappa]N)bis(tri-tert-butoxysilanethiolato-[kappa]2O,S)cadmium
PublikacjaThe CdII atom in the title complex, [Cd(C12H27O3SSi)2-(C3H4N2)], is penta-coordinated by two O and two S atoms from the O,S-chelating silanethiolate residue and one pyrazole N atom in a distorted trigonal-bipyramidal geometry. The pyrazole ligand forms an intramolecular N-H---O hydrogen bond.
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The paired-domination and the upper paired-domination numbers of graphs
PublikacjaIn this paper we obtain the upper bound for the upper paired-domination number and we determine the extremal graphs achieving this bound. Moreover we determine the upper paired- domination number for cycles.