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Direct determination of paraquat herbicide by square-wave voltammetry by two-step transfer mechanism at heterogeneous boron-doped carbon nanowall electrodes
PublicationBoron-doped carbon nanowalls (B:CNW) versus boron-doped diamond (BDD) materials were investigated for the effective electrochemical detection of highly toxic herbicide paraquat (PQ). Depending on the surface morphology and functional groups of BDD and B:CNWs, the electrochemical absorption and detection of the target analyte PQ revealed different detection mechanisms. The surface absorption mechanism was mainly observed for BDD,...
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Analiza temperatury ekwiwalentnej do projektowania nawierzchni asfaltowych w Polsce z wykorzystaniem metody AASHTO 2004
PublicationW artykule przedstawiono analizę temperatury ekwiwalentnej obliczanej w oparciu o kryterium spękań zmęczeniowych warstw asfaltowych z metody AASHTO 2004 oraz kryterium deformacji strukturalnych Instytutu Asfaltowego. Do obliczeń przyjęto konstrukcję nawierzchni KR5 oraz wykorzystano dane temperaturowe z 50 stacji meteorologicznych z okresu 30 lat od roku 1989 do roku 2019 włącznie udostępnione przez Instytut Meteorologii i Gospodarki...
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New generation of the satellite hydraulic pumps
PublicationHydraulic satellite machines are known and produced in many versions, recognizable by the number of humps on their inner rotor and external gear, and therefore by the number of cooperating gears (satellites). All known shapes were however designed on the base of preliminary assumption that rotor’s and external gear’s pitch lines are formed by merging arcs, tangent to each other in the. This assumption makes calculations easier,...
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Efficient Method for the Concentration Determination of Fmoc Groups Incorporated in the Core-Shell Materials by Fmoc–Glycine
PublicationIn this paper, we described the synthesis procedure of TiO2@SiO2 core-shell modified with 3-(aminopropyl)trimethoxysilane (APTMS). The chemical attachment of Fmoc–glycine (Fmoc–Gly–OH) at the surface of the core-shell structure was performed to determine the amount of active amino groups on the basis of the amount of Fmoc group calculation. We characterized nanostructures using various methods: transmission electron microscope...
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Solvothermal growth of {0 0 1} exposed anatase nanosheets and their ability to mineralize organic pollutants. The effect of alcohol type and content on the nucleation and growth of TiO2 nanostructures
PublicationHerein, the series of {0 0 1} exposed anatase nanosheets from HF-assisted solvothermal growth synthesis were obtained. The two-dimensional TiO2 were characterized, including both bulk (XRD, DR-UV–Vis, Mott-Schottky) and surface characteristics (N2 sorption, XPS, SEM) with experimental results compiled with Density Functional Theory (DFT) calculations. The effect of alcohol amount and type was studied, demonstrating the crucial...
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Solvothermal synthesis and structural characterization of three polyoxotitanium-organic acid clusters
PublicationThree new titanium oxo-clusters Ti4O2(OiPr)10(OOCPhMe)2 (I), Ti6O4(OEt)8(OOCPhMe)8 (II) and Ti6O6(OEt)6(OOCCHPh2)6 (III) were obtained by easy one-step solvothermal reactions of titanium(IV) isopropoxide, alcohols and carboxylic acids. The three compounds were characterized by single-crystal and powder X-ray diffraction, TGA/DSC, optical and electron microscopy, and FTIR and NMR spectroscopy. X-ray powder diffraction and spectroscopy...
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Design of Jack-up Platform for 6 MW Wind Turbine: Parametric Analysis Based Dimensioning of Platform Legs
PublicationThe article presents the results of the research conducted within the framework of the project entitled WIND-TU-PLA (ERA-NET, MARTEC II), the general aim of which was to design and analyse supporting structures for wind turbines intended for operation on the South Baltic area. The research part described in the article aimed at developing a preliminary design for a jack-up platform which can operate on water areas with depth of...
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Fault detection in measuring systems of power plants
PublicationThis paper describes possibility of forming diagnostic relations based on application of the artifical neural networks (ANNs), intended for the identifying of degradation of measuring instruments used in developed power systems. As an example a steam turbine high-power plant was used. And, simulative calculations were applied to forming diagnostic neural relations. Both degradation of the measuring instruments and simultaneously...
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Experimental and theoretical studies on the Sulfamethazine-Urea and Sulfamethizole-Urea solid-liquid equilibria
PublicationThe miscibility of active pharmaceutical ingredients with excipients is an important aspect in pharmaceutical technology protocols. In this study, the differential scanning calorimetry (DSC) was used for Sulfamethazine-Urea (SI–U) and Sulfamethizole-Urea (SO–U) solid-liquid phase diagrams determination. Both sulfonamides form simple binary eutectics with Urea. The lack of new co-crystal phase formation was confirmed by inspection...
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Justifying the prolongation of the service life of the bearing structure of a tank car when using Y25 bogies
PublicationThis paper substantiates the use of Y25 bogies under tank cars in order to prolong their service life. The reported study has been carried out for a tank car with rated parameters, as well as the actual ones, registered during full-scale research. Mathematical modeling was performed to determine the basic indicators of the tank car dynamics. The differential equations of motion were solved by a Runge-Kutta method using the Mathcad...
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Effect of Coating Material Properties on Tilting-pad Thrust Bearing Performance
PublicationPolymer lined tilting-pad bearings demonstrate many advantages over traditional bearing systems. Bearings with a polymer layer in comparison with a babbitted layer show, for example: lower value of friction coefficient (important during start/stops), higher fatigue strength of the coating, better distribution of the load on individual pads due to lower elasticity of the polymers, wider range of operational temperatures or the ability...
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In silico modelling for predicting the cationic hydrophobicity and cytotoxicity of ionic liquids towards the Leukemia rat cell line, Vibrio fischeri and Scenedesmus vacuolatus based on molecular interaction potentials of ions
PublicationIn this study we present prediction models for estimating in silico the cationic hydrophobicity and the cytotoxicity (log [1/EC50]) of ionic liquids (ILs) towards the Leukemia rat cell line (IPC-81), the marine bacterium Vibrio fischeri and the limnic green algae Scenedesmus vacuolatus using linear free energy relationship (LFER) descriptors computed by COSMO calculations. The LFER descriptors used for the prediction model (i.e....
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From the pills to environment – Prediction and tracking of non-steroidal anti-inflammatory drug concentrations in wastewater
PublicationThe extend of environment pollution by pharmaceuticals is in a stage that required more automatic and integrated solutions. The non-steroidal anti-inflammatory drugs (NSAIDs) are one of the most popular pharmaceutical in the world and emerging pollutants of natural waters. The aim of the paper was to check the correlation of the sales data of selected NSAIDs (ibuprofen, naproxen, diclofenac) and their concentration in the WWTP...
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Fluorescence Imaging Using Methylene Blue Sentinel Lymph Node Biopsy in Melanoma
PublicationIntroduction: Fluorescence imaging of sentinel node biopsy in melanoma is a novel method. Both indocyanine green (ICG) and methylene blue (MB) have fl uorescent properties. The aim of this study was to present, for the fi rst time in a clinical series of patients, the possible usage of MB as a fl uorescent dye for sentinel node biopsy during surgery for melanoma. Material and methods: Twenty patients with...
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Nonconventional 1,8-Diazafluoren-9-One Aggregates for Green Light Enhancement in Hybrid Biocompatible Media
PublicationOrganic aggregates currently play a prominent role, mainly for their unique optoelectronic properties in the aggregated state. Such properties can be related to the aggregates’ structure and the molecular packing mode. In the literature, we have well-established models of H and J aggregates defined based on the molecular exciton model. However, unconventional aggregates, the most unrecognized forms, have been generating interest...
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An Investigation of Polyamides Based on Isoidide-2,5-dimethyleneamine as a Green Rigid Building Block with Enhanced Reactivity
PublicationNovel, semicrystalline polyamides and copolyamides were synthesized from a new carbohydrate-based diamine, namely isoidide-2,5-dimethyleneamine (IIDMA). In combination with 1,6-hexamethylene diamine (1,6-HDA) as well as the biobased sebacic acid (SA) or brassylic acid (BrA), the desired copolyamides were obtained via melt polymerization of the nylon salts followed by a solid-state polycondensation (SSPC) process. Depending on the...
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Piezoelectric Transducer for Mechanical Assessment of Soft Tissues. Concept, Implementation and Analysis
PublicationThe main goal of this work was following: preparation of a new concept, implementation and analysis of the piezoelectric resonant sensor/actuator for measuring the aging process of human skin. The research work has been carried out in the framework of cooperation between the INP-ENSEEIHT-LAPLACE, Toulouse, France, and at the Gdansk University of Technology, Faculty of Electrical and Control Engineering, Research Group of...
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Comparative molecular dynamics study of dimeric and monomeric forms of HIV-1 protease in ligand bound and unbound state
PublicationHuman immunodeficiency virus type 1 protease (HIV-1 PR) is a viral-encoded enzyme that forms a homodimer. HIV-1 PR is essential for replication and assembly of the virus and inactivation of HIV-1 PR enzyme causes production of immature, noninfectious viral particles and thus HIV-1 PR is an attractive target in anti-AIDS drug design. In our current work, we performed molecular dynamics (MD) calculations (500 ns) for two different...
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Synthesis, physicochemical and theoretical studies on new rhodium and ruthenium dimers. Relationship between structure and cytotoxic activity
PublicationTwo dimeric compounds of the general formulae (Et3NH)2[Rh2(μ2-L)4Cl2] (1) (where L = thiophene-2-carboxylate) and [((η6-p-cymene)Ru)2(μ-Cl)3]PF6 (2) have been synthesized using a new method. The unique anionic complex 1 (space group P bca) has octahedral coordination in which the equatorial positions are occupied by the oxygen atoms of four thiophene-2-carboxylates in a paddle wheel fashion. In complex 2 (space group ), each Ru(II)...
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Precise Point Positioning Method Based on Wide-lane and Narrow-lane Phase Observations and Between Satellites Single Differencing
PublicationThe issue of using PPP method in position determination was formed in 1997. In most developed methods, ionospheric-free linear combination is used in order to eliminate the impact of the ionospheric delay. However, this approach does not provide the directly determination of the total value of the ambiguities, and the ambiguities for the individual signals. Therefore, in many publications methods of avoiding these deficiencies...
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Magnetic anisotropy and structural flexibility in the f ield-induced single ion magnets [Co{(OPPh2) (EPPh2)N}2], E = S, Se, explored by experimental and computational methods
PublicationDuring the last few years, a large number of mononuclear Co(II) complexes of various coordination geometries have been explored as potential single ion magnets (SIMs). In the work presented herein, the Co(II) S = 3/2 tetrahedral [Co{(OPPh2)(EPPh2)N}2], E = S, Se, complexes (abbreviated as CoO2E2), bearing chalcogenated mixed donor-atom imidodiphosphinato ligands, were studied by both experimental and computational techniques. Specifically,...
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An algorithm for selecting a machine learning method for predicting nitrous oxide emissions in municipal wastewater treatment plants
PublicationThis study presents an advanced algorithm for selecting machine learning (ML) models for nitrous oxide (N2O) emission prediction in wastewater treatment plants (WWTPs) employing the activated sludge process. The examined ML models comprised multivariate adaptive regression spline (MARS), support vector machines (SVM), and extreme gradient boosting (XGboost). The study explores the concept that involves new criteria to select the...
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Diagnostic Analysis of Exhaust Gas with A Quick-Changing Temperature from a Marine Diesel Engine Part II / Two Factor Analysis
PublicationThe article presents a continuation of research carried out to determine the effect of input parameters (changes in engine structure parameters) on selected output parameters (diagnostic measures), based on quickly changing exhaust gas temperature. A method of determining the simultaneous influence of two input factors (the structure parameter and the engine load) on one output factor was presented, as well as an evaluation...
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Analiza porównawcza procesów tłumienia i wygładzania fali ciśnienia w trakcie nieustalonego przepływu w rurociągach wykonanych z różnych materiałów.
PublicationUderzenie hydrauliczne jest uważane za jeden z najważniejszych problemów nieustalonego przepływu w przewodach, dlatego nadal stanowi obiekt badań wielu naukowców. To zagadnienie może być badane na dwóch poziomach: praktycznym i teoretycznym. W artykule zaprezentowane zostały wyniki badań doświadczalnych przeprowadzonych na stanowisku pomiarowym nieustalonego przepływu, funkcjonującym w Laboratorium Hydraulicznym Wydziału Inżynierii...
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Możliwości wydłużania krzywych przejściowych w układach geometrycznych torów
PublicationW pracy przedstawiono analizę problemu wydłużania krzywych przejściowych, wykorzystując do tego celu analityczną metodę projektowania. Podstawę analizy stanowiły obliczenia numeryczne przeprowadzone dla zestawu parametrów charakteryzujących standardowy układ geometryczny: krzywa przejściowa – łuk kołowy – krzywa przejściowa (w wersji niesymetrycznej). Ocenie poddano różnice rzędnych poziomych układu istniejącego oraz układu z...
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Architects and urban planners in the face of energy transition - smart cities energy aspects in shaping building structures and cities
PublicationContemporary architects and urban planners are facing steadily increasing challenges. The growing problems around environmental issues, shrinking natural resources and climate action are just some of them. Currently, planning should also include balancing with all the aspects of sustainable development such as not only the environmental issues, but also social and economic ones. How to meet them in the era of energy transition...
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Mutually polarizable QM/MM model with in situ optimized localized basis functions
PublicationWe extend our recently developed quantum-mechanical/molecular mechanics (QM/MM) approach [Dziedzic et al., J. Chem. Phys. 145, 124106 (2016)] to enable in situ optimization of the localized orbitals. The quantum subsystem is described with ONETEP linear-scaling density functional theory and the classical subsystem – with the AMOEBA polarizable force field. The two subsystems interact via multipolar electrostatics and are fully...
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The reliability of tree and star networks.
PublicationOne of the important parameters characterizing the quality of computer networks is the network's reliability with respect to failures of the communication links and nodes. This chapter investigated the reliability of tree and star networks. The tree and star topology is used in centralized computer networks. In centralized computer networks all communication must take place through some central computer. Following measures of network...
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Chemiluminogenic acridinium salts: A comparison study. Detection of intermediate entities appearing upon light generation
PublicationThe nine derivatives of acridine-9-carboxylic acid (CMADs) capable for chemiluminescence (CL), representing various classes of compounds were isolated in a chemically pure state (assessed by RP-HPLC) and identified using high resolution mass spectrometry (ESI-QTOF) and magnetic resonance (1H NMR) techniques. Among them are aryl acridinium esters, containing certainly selected and located substituents in both aromatic systems, an...
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Tubular House - Form Follows Technology, Concrete Shell Structure with Inner Thermal Insulation
PublicationThe aim of this paper is the theoretical analysis of the possibilities and limitations of using an unconventional technology and the original architectural form stemming from it – the building with external construction and internal insulation. In Central European climatic conditions, the traditional solution for the walls of heated buildings relies on using external thermal insulation. This stems from building physics: it prevents...
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Improved finite element method for flow, heat and solute transport of Prandtl liquid via heated plate
PublicationIn the current study, a vertical, 3D-heated plate is used to replicate the generation of heat energy and concentration into Prandtl liquid. We discuss how Dufour and Soret theories relate to the equations for concentration and energy. In order to see how efectively particles, interact with heat and a solvent, hybrid nanoparticles are used. It does away with the phenomena of viscous dissipation and changing magnetic felds. The motivation...
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Understanding the kinetics and atmospheric degradation mechanism of chlorotrifluoroethylene (CF2=CFCl) initiated by OH radicals
PublicationThe atmospheric degradation of chlorotrifluoroethylene (CTFE) by OH˙ was investigated using density functional theory (DFT). The potential energy surfaces were also defined in terms of single-point energies derived from the linked cluster CCSD(T) theory. With an energy barrier of −2.62 to −0.99 kcal mol−1 using the M06-2x method, the negative temperature dependence was determined. The OH˙ attack on Cα and Cβ atoms (labeled pathways...
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An insight into the mixed quantum mechanical-molecular dynamics simulation of a ZnII-Curcumin complex with a chosen DNA sequence that supports experimental DNA binding investigations
PublicationAn important aspect of research pertaining to Curcumin (HCur) is the need to arrest its degradation in aqueous solution and in biological milieu. This may be achieved through complex formation with metal ions. For this reason, a complex of HCur was prepared with ZnII, that is not likely to be active in redox pathways, minimizing further complications. The complex is monomeric, tetrahedral, with one HCur, an acetate and a molecule...
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Dielectric Spectroscopy Studies and Modelling of Piezoelectric Properties of Multiferroic Ceramics
PublicationCompounds and solid solutions of bismuth ferrite (BiFeO3)—barium titanate (BaTiO3) system are of great scientific and engineering interest as multiferroic and potential high-temperature lead-free piezoelectric materials. In the present paper, the results of research on the synthesis and characterisation of 0.67Bi1.02FeO3–0.33BaTiO3 (67BFBT) ceramics in terms of crystal structure and dielectric and piezoelectric properties are reported....
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Two-body dissociation of isoxazole following double photoionization – an experimental PEPIPICO and theoretical DFT and MP2 study
PublicationThe dissociative double photoionization of isoxazole molecules has been investigated experimentally and theoretically. The experiment has been carried out in the 27.5–36 eV photon energy range using vacuum ultraviolet (VUV) synchrotron radiation excitation combined with ion time-of-flight (TOF) spectrometry and photoelectron–photoion–photoion coincidence (PEPIPICO) technique. Five wellresolved two-body dissociation channels have...
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Application of the neural networks for developing new parametrization of the Tersoff potential for carbon
PublicationPenta-graphene (PG) is a 2D carbon allotrope composed of a layer of pentagons having sp2- and sp3-bonded carbon atoms. A study carried out in 2018 has shown that the parameterization of the Tersoff potential proposed in 2005 by Ehrhart and Able (T05 potential) performs better than other potentials available for carbon, being able to reproduce structural and mechanical properties of the PG. In this work, we tried to improve the...
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Modeling of Passive and Forced Convection Heat Transfer in Channels with Rib Turbulators
PublicationThe main goal of the research presented in this paper was the experimental and numerical analysis of heat enhancement and aerodynamic phenomena during air flow in a channel equipped with flow turbulators in the form of properly configured ribs. The use of ribs intensifies the heat transfer and at the same time increases not only the flow resistance but also the energy costs. Therefore, designing modern heat exchangers with optimal...
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Physics-Based Coarse-Grained Modeling in Bio- and Nanochemistry
PublicationCoarse-grained approaches, in which groups of atoms are represented by single interaction sites, are very important in biological and materials sciences because they enable us to cover the size- and time-scales by several orders of magnitude larger than those available all-atom simulations, while largely keeping the details of the systems studied. The coarse-grained approaches differ by the scheme of reduction and by the origin...
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On the Possibilities of Decreasing Power Loss in Large Tilting Pad Thrust Bearings
PublicationJournal Menu About this Journal Abstracting and Indexing Aims and Scope Article Processing Charges Articles in Press Author Guidelines Bibliographic Information Citations to this Journal Contact Information Editorial Board Editorial Workflow Free eTOC Alerts Publication Ethics Submit a Manuscript Table of Contents Abstract Full-Text PDF Full-Text HTML...
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The experimental evaluation and modeling of SBR removing nutrients under varied aeration conditions
PublicationSequencing batch reactors (SBR) are mainly characterized by sequential process phases of fill, react, settle, decant and idle periods that allow considerable flexibility in the design and operation in different conditions. This flexibility and the unique features of SBRs used to wastewater treatment by activated sludge systems operated in laboratory scale, allow not only conducting experiments for the standard conditions but also...
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Mass spectrometry based identification of geometric isomers during metabolic stability study of a new cytotoxic sulfonamide derivatives supported by quantitative structure-retention relationships
PublicationA set of 15 new sulphonamide derivatives, presenting antitumor activity have been subjected to a metabolic stability study. The results showed that besides products of biotransformation, some additional peaks occurred in chromatograms. Tandem mass spectrometry revealed the same mass and fragmentation pathway, suggesting that geometric isomerization occurred. Thus, to support this hypothesis, quantitative structure-retention relationships...
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Li nucleation on the graphite anode under potential control in Li-ion batteries
PublicationApplication of Li-ion batteries in electric vehicles requires improved safety, increased lifetime and high charging rates. One of the most commonly used intercalation anode material for Li-ion batteries, graphite, is vulnerable to Li nucleation, a side reaction which competes with the intercalation process and leads to loss of reversible capacity of the battery, ageing and short-circuits. In this study, we deploy a combined grand...
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Systemic analysis of a manufacturing process based on a small scale bakery
PublicationThe main aim of the article is to present two new innovative concepts of reliability of a functioning manufacturing system in the process of making bread in small-scale bakeries. Reliability is understood as one of the representations of an operator acting on specifc streams in time to - t. One of these represents the global reliability of a system as a function of parallel action of all the streams of the system in time to to...
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Prediction of Overall In Vitro Microsomal Stability of Drug Candidates Based on Molecular Modeling and Support Vector Machines. Case Study of Novel Arylpiperazines Derivatives
PublicationOther than efficacy of interaction with the molecular target, metabolic stability is the primary factor responsible for the failure or success of a compound in the drug development pipeline. The ideal drug candidate should be stable enough to reach its therapeutic site of action. Despite many recent excellent achievements in the field of computational methods supporting drug metabolism studies, a well-recognized procedure to model...
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Impacts in case of triple unilaterally constrained system
PublicationThe this paper focus on the behaviour of a “rigid” body biting into another “rigid” body, with some nonzero relative velocity. In the presently considered case, the introduced collision appears between a selected element of a multibody structure and its reference body being interpreted as the motionless ground. Instead of the classic case, described in a number of dissertations, where a single impacting contact is considered, three...
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5-Thiocyanato-2′-deoxyuridine as a possible radiosensitizer: electron-induced formation of uracil-C5-thiyl radical and its dimerization
PublicationIn 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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POSSIBILITIES OF ELECTRICAL ENERGY GENERATION IN PHOTOVOLTAIC SYSTEMS INSTALLED IN CENTRAL EUROPE
PublicationNowadays, fossil fuels are the main sources of energy from which electricity is obtained. But these sources will not last forever, so in due course renewable energies will have to replace them in this role. One of these new sources is solar energy. To generate electricity from sunlight, solar (photovoltaic - PV) cells and modules are used. The increasing interest in PV cells and modules worldwide is due mainly to the fact that...
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The Efficacious Benefit of 25-Hydroxy Vitamin D to Prevent COVID-19: An In-Silico Study Targeting SARS-CoV-2 Spike Protein
PublicationThe environment has rapidly looked at proven specialist task forces in the aftermath of the COVID-19 pandemic to build public health policies and measures to mitigate the effects of emerging coronaviruses. According to the researchers, taking 10 μg of 25-hydroxy vitamin D daily is recommended to keep us safe. There have been several studies recently indicating that there is a reduced risk of contracting Coronavirus by 25-hydroxy...
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Integrated Experimental and Theoretical Approach for Efficient Design and Synthesis of Gold-Based Double Halide Perovskites
PublicationApplied cutting-edge electronic structure and phonon simulations provide a reliable knowledge about the stability of perovskite structures and their electronic properties, which are crucial for design of effective nanomaterials. Gold is one of the exceptional elements, which can exist both as a monovalent and a trivalent ion in the B site of a double perovskite such as A2BI BIIIX6. However, until now, electronic properties of Cs2AuI AuIIIX6...
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Impact of new, navigable canal through the Vistula spit on the hydrologic balance of the Vistula lagoon (Baltic Sea)
PublicationThe object of research - the Vistula Lagoon is one of the two lagoons on the Polish coast, which is of great importance not only from an economic point of view, but also an environmental one. The purpose of the paper is to provide calculations on the current water balance for the Vistula Lagoon, before and after construction of a canal through the Vistula Spit. This is important because the construction of a new connection between...