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Search results for: MOLECULAR-ORBITAL METHODS
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A study of cavitation erosion resistance of an ion nitrided titanium alloy by means of the vibration and rotating disk methods
PublicationIn this work, a comparative analysis of the cavitation erosion resistance of the Ti– 6.7Al–2.5Mo–1.8Cr–0.5Fe–0.25Si alloy (known as brand VT3-1) before and after lowtemperature ion nitriding is carried out. Two test methods were applied, using vibrative (ASTM G-32) and rotating disk rigs, respectively. The kinetic dependences of the erosive destruction of samples of titanium alloy VT3-1 in the initial state, after ion nitriding...
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Preconcentration and Analytical Methods for Determination of Methyl Tert-Butyl Ether and Other Fuel Oxygenates and Their Degradation Products in Environment: A Review
PublicationFuel oxygenates (FOs) are mainly ethers or alcohols which are added to gasoline either to boost the octane number or to make the fuel burning process more "cleaner" with increasing the oxygen content, or to obtain a combination of both effects. FOs are water soluble with high mobility in the environment which presence even at very low concentrations lower the quality of water making it unsafe or unpleasant due to their objectionable...
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Deciphering the Molecular Mechanism of Substrate-Induced Assembly of Gold Nanocube Arrays toward an Accelerated Electrocatalytic Effect Employing Heterogeneous Diffusion Field Confinement
PublicationThe complex electrocatalytic performance of gold nanocubes (AuNCs) is the focus of this work. The faceted shapes of AuNCs and the individual assembly processes at the electrode surfaces define the heterogeneous conditions for the purpose of electrocatalytic processes. Topographic and electron imaging demonstrated slightly rounded AuNC (average of 38 nm) assemblies with sizes of ≤1 μm, where the dominating patterns are (111) and...
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DETERMINING THE TIME CONSTANT USING TWO METHODS AND DEFINING THE THERMOCOUPLE RESPONSE TO SINE EXCITATION OF GAS TEMPERATURE
PublicationThis paper describes the two methods of determining the time constant of type K thermocouple, for two construction solutions: the exposed weld and the mantle fillet weld. This is an important parameter indicating the response time of the thermocouple on the recorded signal. The first method consists of determining the value of τ in the way of numerical simulation of heat exchange between the thermocouple and the current of gas...
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A fair distribution scheme for joint fingerprinting and decryption methods= Sprawiedliwy schemat dystrybucji dla metod łącznego osadzania odcisku palca oraz deszyfracji
PublicationThe paper addresses the fairness of the security provided by digital fingerprinting methods. It was noted that the digital fingerprinting techniques are designed primarily to protect service providers against the actions of malicious users, while honest users remain vulnerable to acts of malicious providers. The paper describes the customer's rights problem and the unbinding problem, which also apply to joint fingerprinting and...
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New chromogenic substrates of human neutrophil cathepsin G containing non-natural aromatic amino acid residues in position P1 selected by combinatorial chemistry methods
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Simultaneous Removal of Al, Cu and Zn Ions from Aqueous Solutions Using Ion and Precipitate Flotation Methods
PublicationThis paper presents the results of investigations concerning the simultaneous removal of Al(III), Cu(II), and Zn(II) from dilute aqueous solutions using ion and precipitate flotation methods. The effects of initial solution pH, surface active substance concentration, and the gas velocity on the flotations’ efficiency and course are studied. Experimental results are discussed in terms of physicochemical aspects related to aqueous...
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Golden artefacts, resin figurines, body adhesives and tomb sediments from the pre-Columbian burial site El Caño (Gran Coclé, Panamá): tracing organic contents using molecular archaeometry
PublicationThis research aimed to determine the origin of organic residues from funerary contexts in the El Ca~no settlement (Gran Cocl�e area, Panam�a, Central America) by means of multiple molecular probing techniques (GC-MS of organic solvent extracts and pyrolysis-GC-MS, THM-GC-MS and FTIR of solid samples). The samples include particles of precious resin figurines, fillings of golden objects, tomb sediments, plant exudates from extant...
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Prediction of Wastewater Quality at a Wastewater Treatment Plant Inlet Using a System Based on Machine Learning Methods
PublicationOne of the important factors determining the biochemical processes in bioreactors is the quality of the wastewater inflow to the wastewater treatment plant (WWTP). Information on the quality of wastewater, sufficiently in advance, makes it possible to properly select bioreactor settings to obtain optimal process conditions. This paper presents the use of classification models to predict the variability of wastewater quality at...
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Technology of an adhesive silicone film as drug carrier in transdermal therapy I. Analytical methods used for characterization and design of the universal elastomer layers
PublicationSilicone polymers possess unique properties, which make them suitable for many different applications, for example in the pharmaceutical and medical industry. To create an adhesive silicone film, the appropriate silicone components have to be chosen first. From these components two layers were made: an adhesive elastomer applied on the skin, and a non-adhesive elastomer on the other side of the film. The aim of this study was...
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On the Role of Polarimetric Decomposition and Speckle Filtering Methods for C-Band SAR Wetland Classification Purposes
PublicationPrevious wetlands studies have thoroughly verified the usefulness of data from synthetic aperture radar (SAR) sensors in various acquisition modes. However, the effect of the processing parameters in wetland classification remains poorly explored. In this study, we investigated the influence of speckle filters and decomposition methods with different combinations of filter and decomposition windows sizes on classification accuracy....
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Effect of grain crushing on shear localization in granular bodies during plane strain compression. Int. J. Numerical and Analytical Methods in Geomechanics
PublicationArtykuł omawia wpływ miażdżenia ziaren na lokalizacje odkształceń stycznych w materiałach granulowanych podczas ściskania dwuosiowego. Obliczenia MES wykonano przy zastosowaniu mikropolarnego prawa hipoplastycznego uwzględniającego zmianę średniej średnicy ziarna pod wpływem ciśnienia i ścinania. Obliczenia pokazały wpływ miażdżenia ziaren na szerokość lokalizacji.
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The image of the City on social media: A comparative study using “Big Data” and “Small Data” methods in the Tri-City Region in Poland
Publication“The Image of the City” by Kevin Lynch is a landmark planning theory of lasting influence; its scientific rigor and relevance in the digital age were in dispute. The rise of social media and other digital technologies offers new opportunities to study the perception of urban environments. Questions remain as to whether social media analytics can provide a reliable measure of perceived city images? If yes, what implication does...
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Maximizing Bio-Hydrogen and Energy Yields Obtained in a Self-Fermented Anaerobic Bioreactor by Screening of Different Sewage Sludge Pretreatment Methods
PublicationEgypt faces significant challenges in managing its sewage sludge generated in large quantities from wastewater treatment plants. This study investigates the feasibility of utilizing sewage sludge as a renewable resource for hydrogen production through anaerobic digestion at the 100 L bioreactor level. Hydrogen is considered a promising alternative energy source due to its high energy content and environmental benefits. To optimize...
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Molecular dynamics study on the role of solvation water in the adsorption of hyperactive AFP to the ice surface
PublicationUsing computer simulations, the early stages of the adsorption of the CfAFP molecule to the ice surface were analyzed. We found that the ice and the protein interact at least as early as when the protein is about 1 nm away from the ice surface. These interactions are mediated by interfacial solvation water and are possible thanks to the structural ordering of the solvent. This ordering leads to positional preference of the protein...
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Molecular characteristics of community-associated methicillin-resistant Staphylococcus aureus strains for clinical medicine
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Molecular characterization of a cryptic plasmid from the psychrotrophic antarctic bacterium Pseudoalteromonas sp. 643A
PublicationW ostatnich latach znacznie wzrosło zainteresowanie organizmami zimnolubnymi, głównie z powodu ich enzymów o biotechnologicznym znaczeniu. Jednak, aby wydajnie produkować takie enzymy w skali przemysłowej użyteczne jest stworzenie rekombinantowych systemów ekspresyjnych, które pozwolą na ich opłacalną produkcję. W osiągnięciu tego celu mogą pomóc odpowiednie wektory, konstruowane na bazie plazmidów pozyskiwanych z bakterii psychrofilnych/psychrotrofowych....
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Conformation Properties, Chiroptical Spectra, and Molecular Self-Assembly of 2,3-Piperazinodiones and Their Dithiono Analogues
PublicationRodzina chiralnych cyklicznych oksamidów została otrzymana przez kondensację optycznie czynnych 1,2-diamin ze szczawianem dietylu. Tionowanie produktów odczynnikiem Lawessona doprowadziło do chiralnych 2,3-dipiperazynodionów. Geometrie cząsteczkowe badano z użyciem obliczeń kwantowo-mechanicznych DFT i porównano z wynikami analizy krystalograficznej. Sześcioczłonowy pierścień heterocykliczny przyjmuje konformację półkrzesłową,...
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Proteomic-Biostatistic Integrated Approach for Finding the Underlying Molecular Determinants of Hypertension in Human Plasma
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Expression of molecular equivalent of hypothalamic–pituitary–adrenal axis in adult retinal pigment epithelium
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Developmental competence of mammalian oocytes-insights into molecular research and the promise of microfluidic technology: a review
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Dynamic Formation and Breaking of Disulfide Bonds in Molecular Dynamics Simulations with the UNRES Force Field
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Pharmacological Profile and Molecular Modeling of Cyclic Opioid Analogues Incorporating Various Phenylalanine Derivatives
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THE EFFECT OF DIFFERENT MOLECULAR WEIGHTS OF CHITOSAN ON THE YIELD, QUALITY, AND HEALTH-PROMOTING PROPERTIES OF STRAWBERRIES
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Chiral Molecular Cages Based on Cyclotriveratrylene and Sucrose Units Connected with p ‐Phenylene Linkers
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Influence of proton irradiation on the magnetic properties of two-dimensional Ni(II) molecular magnet
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Porphyrazines Peripherally Functionalized with Hybrid Ligands as Molecular Scaffolds for Bimetallic Metal-Ion Coordination
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Triticale extrudates – Changes of macrostructure, mechanical properties and molecular water dynamics during hydration
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MEL zeolite nanosheet membranes for water purification: insights from molecular dynamics simulations
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Conformational Preferences of Proline Derivatives Incorporated into Vasopressin Analogues: NMR and Molecular Modelling Studies
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Taxonomic Position and Phylogeny of the Genus Vargasiella (Orchidaceae, Vandoideae) Based on Molecular and Morphological Evidence
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Mechanisms of Plant Natural Immunity and the Role of Selected Oxylipins as Molecular Mediators in Plant Protection
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Cisplatin filled multiwalled carbon nanotubes – a novel molecular hybrid of anticancer drug container
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Assessment of Sewage Molecular Markers: Linear Alkylbenzenes in Sediments of an Industrialized Region in Peninsular Malaysia
PublicationIn this study, the use of linear alkylbenzenes (LABs) was employed to pinpoint the sources of human activity that cause detrimental impacts on the coastal environment and river ecosystems. LABs were detected using GC–MS in sediment samples assembled from Kim Kim River (KKR) and the Port Dickson coast (PDC). To assess the significance of variations in the distribution and concentrations of LABs across the sampling sites, this study...
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TIME-OF-FLIGHT DIFFERENTIAL ELECTRON SCATTERING FROM MOLECULAR TARGETS: BENCHMARK CROSS SECTIONS
PublicationWe report time-of-flight differential cross section (DCS) measurements for the electron impact excitation transition in H2. In this work, agreement between available theory and experiment is excellent overall, and marks a transition in electron molecule scattering where differential scattering of excitation is found to be in such precise agreement. We also prove that the newly built apparatus can be used for accurate measurement...
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Nanomechanical Properties of Metallic fcc Nanorods from Molecular Simulations with the Sutton-Chen Potential
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Autofagia: mechanizm molekularny, apoptoza i nowotwory = Autophagy: molecular mechanism, apoptosis and cancer
PublicationW pracy omówiono molekularny mechanizm autofagii oraz najważniejsze szlaki sygnałowe uczestniczące w regulacji przebiegu tego procesu w komórkach nowotworowych. Omówiona została również dwojaka rola autofagii w procesie nowotworzenia oraz skutki zarówno indukcji, jak i inhibicji autofagii w terapii przeciwnowotworowej
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Measurements of differential cross sections for elastic electron scattering in the backward direction by molecular oxygen.
PublicationZmierzono różniczkowe przekroje czynne na rozproszenie sprężyste elektronów na cząsteczkach tlenu w zakresie kątów rozproszenia 100-180 st., dla wybranych energii padających elektronów w przedziale 7-20eV. Do pomiarów wykorzystano metodę lokalnego pola magnetycznego.
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Molecular aspects of biogenesis of Escherichia coli Dr Fimbriae: characterization of DraB-DraE complexes
PublicationHemaglutynina Dr uropatogennych szczepów Escherichia coli jest fimbrialnym homopolimerem zbudowanym z podjednostek białkowych DraE kodowanych przez operon dra. Operon dra zawiera geny draB i draC, kodujące białka homologiczne do białek (białko opiekuńcze-białko kanałotwórcze) zaangażowanych w procesie biogenezy struktur polimerycznych eksprymowanych powierzchniowo. Białko DraB jest jednym z białek periplazmatycznych, należącym...
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The extended version of restriction analysis approach for the examination of the ability of low-molecular-weight compounds to modify DNA in a cell-free system
PublicationOne of the primary requirements in toxicology is the assessment of ability of chemicals to induce DNA covalent modification. There are several well-established methods used for this purpose such as 32P-Postlabeling or HPLC-MS. However, all of these approaches have difficult to overcome limitations, which prevents their use in genotoxin screening. Here, we describe the simple protocol exploiting specificity of restriction enzymes...
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Comparative study on total nitrogen prediction in wastewater treatment 1 plant and effect of various feature selection methods on machine learning algorithms performance
PublicationWastewater characteristics prediction in wastewater treatment plants (WWTPs) is valuable and can reduce the number of sampling, energy, and cost. Feature Selection (FS) methods are used in the pre-processing section for enhancing the model performance. This study aims to evaluate the effect of seven different FS methods (filter, wrapper, and embedded methods) on enhancing the prediction accuracy for total nitrogen (TN) in the WWTP...
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Comparative evaluation of different methods for determining phytochemicals and antioxidant activity in products containing betalains - Verification of beetroot samples
PublicationThis study presents methods that can be used to assess the health quality of products containing betalains. The paper compares and verifies data on the phytochemical composition of three different pigmented beetroot cultivars using spectrophotometric, HPLC-DAD, HPTLC and LC-Q-Orbitrap-HRMS techniques. Additionally, we compared the total antioxidant activity in both the cell-free and cellular systems. Betalain contribution to antioxidant...
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Application of multi-criteria methods to compare different solutions of supplying buildings in electricity from photovoltaic systems
PublicationNowadays, the technologies of electricity generation in distributed systems are usually associated with Renewable Energy Sources (RES). The choice of the construction site depends mainly on the availability of the power system. However, energy planning, especially in case of RES, is a complex process involving multiple and often conflicting objectives. The complexity of the selection of the electricity system is typically addressed...
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MSIS Image Postioning in Port Areas with the Aid of Comparative Navigation Methods
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Comparison of Selected Reduction Methods of Bathymetric Data Obtained by Multibeam Echosounder
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Hard Lessons Learned: A Model that Facilitates the Selection of Methods of IT Project Management
PublicationThe article presents the results of research conducted in an international enterprise responsible for IT project implementation. The carried out analysis of the case study with the use of surveys and data synthesis allowed the major factors causing problems connected with project management to be identified. The identified factors were aggregated and then, by using four key variables, a rhomboidal model adaptation was proposed...
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Quasilinearization methods for nonlinear differential-functional parabolic equations: unbounded case
PublicationRozważamy zagadnienie Cauchy'ego dla nieliniowych równań parabolicznych z zależnością funkcyjną. Przedstawiamy rezultaty dotyczące zbieżności metody quasilinearyzacji dla rozwiązań nieograniczonych.
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Implicit difference methods for first order partial differential functional equations
PublicationKlasyczne rozwiązania problemów początkowo brzegowych przybliżane są rozwiązaniami uwikłanych metod różnicowych. Wykazana została zbieżność i stabilność uwikłanych schematów. Dowód stabilności opiera się na technice porównawczej z nieliniowym oszacowaniem typu Perrona dla funkcji danych.
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Analytical methods and problems related to the determination of organotin compounds in marine sediments
PublicationProcedury analityczne oznaczania zwiazków cynoorganicznych w osadach morskich skladają się z wilu operacji i czynnosci (pobieranie próbek, wstępne przygotowanie, transport, oznaczenia końcowe). Zazwyczaj procedury te charakteryzują się dużą praco- i czasochłonnością. W pracy omówiono podstawowe źródła błędów zwiazane z w/wym etapami postepowania analitycznego oraz przedstawiono sposoby im zapobiegania.
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Methods for determining pesticides and polychlorinated biphenyls in food samples-problems and challenges
PublicationW związku z koniecznością oznaczania szeregu zanieczyszczeń w próbkach środowiskowych i biologicznych, doszło do rozwoju licznych technik i metod analitycznych. Pomimo tych osiągnięć przed analityką nadal stoją liczne wyzwania. Jednym z nich jest oznaczanie pozostałości pestycydów i PCB w próbkach żywności. Najbardziej zaawansowane metody analityczne składają się z wielu etapów, co przekłada się, przede wszystkim, na duże nakłady...