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Search results for: density functional calculations
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The impact of filler thermomechanical modifications on static and dynamic mechanical performance of flexible foamed polyurethane/ground tire rubber/zinc borate composites
PublicationThe rapid development of the automotive industry is very beneficial to many aspects of human life, but it is also a very significant environmental burden. The most straightforward impact is related to the generation of exhaust, but the management of post-consumer car parts is also a major challenge. Among them, waste tires are very burdensome due to their enormous numbers. Therefore, it is essential to develop novel, environmentally...
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Effect of the Concentration of Hop Cone Extract on the Antibacterial, Physico-Chemical and Functional Properties of Adhesive Toilet Cleaners
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Functional singlet oxygen generators based on porphyrazines with peripheral 2,5-dimethylpyrrol-1-yl and dimethylamino groups
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Comparative genomics and functional analysis of a highly adhesive dairy Lactobacillus paracasei subsp. paracasei IBB3423 strain
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Genomic and Functional Characterization of the Unusual pLOCK 0919 Plasmid Harboring thespaCBAPili Cluster inLactobacillus caseiLOCK 0919
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Functional Interfaces, Biological Pathways, and Regulations of Interferon-Related DNA Damage Resistance Signature (IRDS) Genes
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Pinus Species as Prospective Reserves of Bioactive Compounds with Potential Use in Functional Food—Current State of Knowledge
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Development of an emulation platform for synchronous machine power generation system using a nonlinear functional level model
PublicationThe article presents the Power Hardware in the Loop (PHIL) approach for an autonomous power system analysis based on the synchronous generator model incorporating magnetic saturation effects. The model was prepared in the MATLAB/Simulink environment and then compiled into the C language for the PHIL platform implementation. The 150 kVA bidirectional DC/AC commercial-grade converter was used to emulate the synchronous generator....
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Extracting functional groups of ALLINI to design derivatives of FDA‐approved drugs: Inhibition of HIV‐1 integrase
PublicationHIV‐1 integrase (IN) is crucial for integration of viral DNA into the host genome and a promising target in development of antiretroviral inhibitors. In this work, six new compounds were designed by linking the structures of two different class of HIV‐1 IN inhibitors (active site binders and allosteric IN inhibitors (ALLINIs)). Among newly designed compounds, INRAT10b was found most potent HIV‐1 IN inhibitor considering different...
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Explicit difference schemes for nonlinear differential functional parabolic equations with time dependent coefficients - convergence analysis
PublicationW pracy wykazano zbieżność metody różnicowej dla zagadnienia początkowego dla równania parabolicznego bez pochodnych mieszanych, ze współczynnikami zależnymi od czasu, z nieliniową i nielokalną prawą stroną równania.
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Certification system of persons responsible for functional Safety = System certyfikacji osób odpowiedzialnych za bezpieczeństwo funkcjonalne
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FE calculations of a deterministic and statistical size effect in concrete under bending within stochastic elasto-plasticity and non-local softening
PublicationW artykule przedstawiony wyniki obliczeń MES deterministycznego i statystycznego efektu skali w belkach betonowych podczas zginania. Zastosowano model w ramach stochastycznej sprężysto-plastyczności i nielokalnego osłabienia. Belki były geometrycznie podobne. Wyniki porównano z modelem efektu skali Bazanta.
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Taksonomia funkcjonalnych kompetencji cyfrowych oraz metodologia pomiaru poziomu funkcjonalnych kompetencji cyfrowych ossb z pokolenia 50 plus (Taxonomy of Functional Digital Skills and Methodology for Measuring the Functional Level of Digital Literacy of People Aged 50 plus)
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Interactions of N-alkyl-N-methylmorpholinium based ionic liquids with acetonitrile studied by density and velocity of sound measurements and molecular dynamics simulations
PublicationMorpholinium-based ionic liquids (ILs) and their mixtures with polar co-solvents are an interesting class of emerging electrolytes in electrochemistry that is relatively poorly studied. In this work, densities and sound velocities of four ILs, N-ethyl-N-methylmorpholinium tetrafluoroborate, N-butyl-N-methylmorpholinium tetrafluoroborate, N-octyl-N-methylmorpho-linium tetrafluoroborate and N-decyl-N-methylmorpholinium tetrafluoroborate...
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Combined Spectroscopic Methods of Determination of Density of Electronic States: Comparative Analysis of Diffuse Reflectance Spectroelectrochemistry and Reversed Double-Beam Photoacoustic Spectroscopy
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Electron Density from Balmer Series Hydrogen Lines and Ionization Temperatures in Inductively Coupled Argon Plasma Supplied by Aerosol and Volatile Species
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Probing the binding selected metal ions and biologically active substances to the antimicrobial peptide LL-37 using DSC, ITC measurements and calculations
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3D calculations of aerodynamic forces causing self-excited vibrations of turbine rotor systems. Part I: Shroud seal flow inwestigations
PublicationOpisano numeryczną i doświadczalną metodę badania przepływu w uszczelnieniu nadbandażowym stopnia turbinowego. Badania numeryczne przeprowadzono programem Fluent, a badania doświadczalne wykonano na powietrznej turbinie modelowej. Uwzględniono niesymetryczny rozkład szczeliny nadbandażowej na skuteknie centrycznego położenia osi wirnika względem osi cylindra. Zamieszczono przykładowe wyniki.
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Elastic cross-section calculations for electron collisions with XY4 (X=Si,Ge; Y=H, F, Cl, Br, I) molecules
PublicationObliczano elastyczne przekroje czynne dla tetraedrycznych związków krzemu i germanu. Otrzymane wyniki porównano z innymi dostępnymi wynikami obliczeń oraz z danymi doświadczalnymi; dla energii powyżej 100 eV uzyskano zadowalającą zgodność.
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Electron collisions with methyl-substituted ethylenes: Cross section measurements and calculations for 2-methyl–2-butene and 2,3-dimethyl–2-butene
PublicationWe report electron-scattering cross sections determined for 2-methyl–2-butene [(H3C)HC==C(CH3)2] and 2,3-dimethyl–2-butene [(H3C)2C=C(CH3)2] molecules. Absolute grand-total cross sections (TCSs) were measured for incident electron energies in the 0.5–300 eV range, using a linear electron-transmission technique. The experimental TCS energy dependences for the both targets appear to be very similar with respect to the shape. In each...
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Functional Bi2O3/Gd2O3 Silica-Coated Structures for Improvement of Early Age and Radiation Shielding Performance of Cement Pastes
PublicationThis study presents a new approach towards the production of sol-gel silica-coated Bi2O3/Gd2O3 cement additives towards the improvement of early mechanical performance and radiation attenuation. Two types of silica coatings, which varied in synthesis method and morphology, were used to coat Bi2O3/Gd2O3 structures and evaluated...
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Antioxidant potential, mineral composition and inhibitory effects of conifer needle extract on hyaluronidase - prospects of application in functional food
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Large-scale converting waste coffee grounds into functional carbon materials as high-efficient adsorbent for organic dyes
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Effect of Inoculation with Probiotics and Ageing Time on Selected Functional Properties and Oxidation of Proteins in Dry-Cured Pork Loins
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Microstructure and functional properties of sorbitol-plasticized pea protein isolate emulsion films: Effect of lipid type and concentration
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Duration of disability, functional independence, coping styles and the quality of life in patients with spinal cord injury – Pilot study
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Regarding to functional outcomes after extracapsular dissection with partial facial nerve dissection for small and large parotid neoplasms
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Clay-filled starch films. Part I: Effect of clay kind and glycerol concentration on functional properties of composites
PublicationThe aim of this work was to improve the mechanical and water barrier properties of composite filmsprepared from starch and clays, plasticized with glycerol at different concentrations. The effects ofhydrophilic Closite Naþand Nanomer PGV were compared with that exerted by organicallymodifiedmorehydrophobicNanofil2 and NanoBent ZR-1. The antimicrobial activity of compositescontaining hydrophobic clays was also investigated. The hydrophilic...
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Multi-functional monodispersed SiO2-TiO2 core-shell nanostructure and TEOS in the consolidation of archaeological lime mortars surfaces
PublicationArchaeological traditional lime mortars are susceptible to many environmental conditions such as the impact of water (rain, humidity, groundwater, etc.), variation of temperatures' degrees, wind and/or pollution. Accordingly, this research aims to provide newly assessed multifunctional Nano-coating for the purpose of archaeological lime mortar protection. For this, the study combined physicochemical and mechanical characterizations...
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The metabolic activity of denitrifying microorganisms accumulating polyphosphate in response to addition of fusel oil
PublicationThe effect of distillery waste product (fusel oil) as an alternative external organic carbon source (EOCS) was investigated in terms of the metabolic properties of denitrifying polyphosphate accumulating organisms (DPAOs). Samples of the non-acclimated biomass were collected from a local full-scale wastewater treatment plant employing A2/O type bioreactors. The acclimated biomass was obtained after cultivation (with fusel oil added)...
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Enhancing chain-elongating microbiomes: Sequential fungi-bacteria cooperation for efficient food waste upgrading using endogenous electron donors
PublicationThe upgrading of organic waste such as food waste (FW) into medium-chain carboxylates (MCC) is within a bio-based circular economy concept. An efficient chain elongation (CE) microbiome is difficult to obtain, which normally requires long-term acclimatization and an exogenous supplement of electron donor (ED, especially ethanol). In this study, the CE microbiome was rapidly shaped within 18 days and an efficient endogenous ethanol-based...
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Art and Healthcare - Healing Potential of Artistic Interventions in Medical Settings
PublicationThe stereotype of a machine for healing seems to be well rooted in common thinking and social perception of hospital buildings. The technological aspect of healthcare architecture has been influenced for several years by three major factors. The first is linked to the necessity of providing safety and security in the environment of elevated epidemiological risk. The second concerns the need for incorporating advanced technology...
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Role of Human UDP-Glucuronosyltransferases in the Biotransformation of the Triazoloacridinone and Imidazoacridinone Antitumor Agents C-1305 and C-1311 : Highly Selective Substrates for UGT1A10
Publication5-Diethylaminoethylamino-8-hydroxyimidazoacridinone, C-1311 (NSC-645809), is an antitumor agent shown to be effective against breast cancer in phase II clinical trials. A similar compound, 5-dimethylaminopropylamino-8-hydroxytriazoloacridinone, C-1305, shows high activity against experimental tumors and is expected to have even more beneficial pharmacological properties than C-1311. Previously published studies showed that these...
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Characterization of single-stranded DNA-binding proteins from the psychrophilic bacteria Desulfotalea psychrophila, Flavobacterium psychrophilum, Psychrobacter arcticus, Psychrobacter cryohalolentis, Psychromonas ingrahamii, Psychroflexus torquis, and Photobacterium profundum
PublicationBackground: Single-stranded DNA-binding proteins (SSBs) play essential roles in DNA replication, recombination and repair in Bacteria, Archaea and Eukarya. In recent years, there has been an increasing interest in SSBs, since they find numerous applications in diverse molecular biology and analytical methods. Results: We report the characterization of single-stranded DNA-binding proteins from the psychrophilic bacteria Desulfotalea...
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Cloning and characterization of a novel cold-active glycoside hydrolase family 1 enzyme with beta-glucosidase, beta-fucosidase and beta-galactosidase activities.
PublicationBackground: Cold-active enzymes, sourced from cold-adapted organisms, are characterized by high catalytic efficiencies at low temperatures compared with their mesophilic counterparts, which have poor activity. This property makes them advantageous for biotechnology applications as it: (i) saves energy costs, (ii) shortens the times for processes operated at low temperatures, (iii) protects thermosensitive substrates or products...
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PARP inhibition potentiates the cytotoxic activity of C-1305, a selective inhibitor of topoisomerase II, in human BRCA1-positive breast cancer cells
PublicationTwo cellular proteins encoded by the breast and ovarian cancer type 1 susceptibility (BRCA1 and BRCA2) tumor suppressor genes are essential for DNA integrity and the maintenance of genomic stability.Approximately 5-10% of breast and ovarian cancers result from inherited alterations or mutations in these genes.Remarkably, BRCA1/BRCA2-deficient cells are hypersensitive to selective inhibition of poly(ADPribose) polymerase 1 (PARP-1),...
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Membrane Sterols Modulate the Binding Mode of Amphotericin B without Affecting Its Affinity for a Lipid Bilayer
PublicationMembrane-active antibiotics are known to selectively target certain pathogens based on cell membrane properties, such as fluidity, lipid ordering, and phase behavior. These are in turn modulated by the composition of a lipid bilayer and in particular by the presence and type of membrane sterols. Amphotericin B (AmB), the golden standard of antifungal treatment, exhibits higher activity toward ergosterol-rich fungal membranes, which...
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Electrochemical performance of indium-tin-oxide-coated lossy-mode resonance optical fiber sensor
PublicationAnalysis of liquids performed in multiple domain, e.g., optical and electrochemical (EC), has recently focus significant attention. Our previous works have shown that a simple device based on indium-tin-oxide (ITO) coated optical fiber core may be used for optical monitoring of EC processes. At satisfying optical properties and thickness of ITO a lossy-mode resonance (LMR) effect can be obtained and used for monitoring of optical...
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ENERGY AND EMISSION QUALITY RANKING OF NEWLY PRODUCED LOW-SULPHUR MARINE FUEL
PublicationThe article describes the methodology of engine tests on new types of low-sulphur marine fuels in laboratory conditions in order to conduct a comprehensive assessment of their suitability for powering full-size marine engines. The innovativeness of the proposed solution consists of adapting the laboratory Diesel Engine Test Bed to carry out experimental tests using residual and alternative fuels so that it is possible to imitate...
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Preliminary safety assessment of Polish interchanges
PublicationInterchanges are a key and the most complex element of a road infrastructure. The safety and functionality of interchanges determine the traffic conditions and safety of the entire road network. This applies particularly to motorways and express-ways, for which they are the only way to access and exchange traffic. A big problem in Poland is the lack of comprehensive tools for designers at individual stages of the design process....
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Progress in ATRP-derived materials for biomedical applications
PublicationThe continuing wave of technological breakthroughs and advances is critical for engineering well- defined materials, particularly biomaterials, with tailored microstructure and properties. Over the last few decades, controlled radical polymerization (CRP) has become a very promising option for the synthesis of precise polymeric materials with an unprecedented degree of control over mo lecular architecture. Atom transfer radical...
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Rapid Design Centering of Multi-Band Antennas Using Knowledge-Based Inverse Models and Response Features
PublicationAccounting for manufacturing tolerances as well as uncertainties concerning operating conditions and material parameters is one of the important yet often neglected aspects of antenna development. Appropriate quantification of uncertainties allows for estimating the fabrication yield but also to carry out robust design (e.g., yield maximization). For reliability reasons, statistical analysis should be executed at the accuracy level...
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The Impact of Isocyanate Index and Filler Functionalities on the Performance of Flexible Foamed Polyurethane/Ground Tire Rubber Composites
PublicationThe structure and performance of polyurethane (PU) foams are strongly driven by the stoichiometry of the polyaddition reaction, quantitatively described by the isocyanate index. It determines the balance between isocyanate and hydroxyl groups in the reacting system and is affected by the introduction of additional functionalities originated, e.g., from applied fillers. Nevertheless, this issue is hardly taken into account in research...
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Radiation dose distributions in three dimensions from tomographic optical density scanning of polymer gels: II. Optical properties of the BANG polymer gel
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Evaluation by means of magneto-acoustic emission and Barkhausen effect of time and space distribution of magnetic flux density in ferromagnetic plate magnetized by a C-core
PublicationPokazano wyniki badań emisji magnetoakustycznej (EMA) i efektu Barkhausena (HEB) dla dwóch płyt stalowych o różnych wymiarach. Wyniki te są porównane z wynikami modelowania zjawiska EMA z wykorzystaniem metody elementów skończonych z uwzględniem efektu prądów wirowych. Uzyskano zadawalające dopasowanie modelu, który odtwarzał poszerzenie maksimum EMA oraz przesunięcie fazowe i zmianę amplitudy HEB.
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Anion–π recognition between [M(CN)6]3− complexes and HAT(CN)6: structural matching and electronic charge density modification
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Electrical signatures of Nimbostratus and Stratus clouds in ground-level vertical atmospheric electric field and current density at mid-latitude station Swider, Poland
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Dermal microvessel density and maturity is closely associated with atherogenic dyslipidemia and accumulation of advanced glycation end products in adult patients with type 1 diabetes
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Annealing Rate as a Crucial Parameter Controlling the Photoelectrochemical Properties of AuCu Mosaic Core–Shell Nanoparticles
PublicationThermal processing is an essential step during the synthesis of various metal nanostructures and for tailoring their morphology, optical, and electrochemical properties. Herein, a profound impact of the annealing rate and time on photoactivity of gold–copper nanostructures by changes in the position and alignment of energy levels and surface states is reported. AuCu nanoparticles (NPs) are fabricated by sputtering of thin metal...
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Theoretical estimation of acid–base properties of Lewis and Brønsted centres at the V-W-O catalyst surface: water molecule as the probe in DFT calculations
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