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Wyniki wyszukiwania dla: MOLECULAR-ORBITAL METHODS
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Classification methods and criteria
PublikacjaKlasyfikacja akustyczna dna morskiego jest najnowszą metodologią zaprojektowaną w celu zdalnego wykrywania rozmaitych charakterystyk dna morskiego z informacji zawartych w echch od dna akustycznych impulsów transmitowanych z różnego typu sonarów. Poza szególnymi chrakterystykami sprzętowymi każdego systemu ASC, istotą każdej metody jest klasyfikacja modułu, który wyciąga serie cech z echa sygnału i przetwarza je aby posortować...
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Synthesis Methods and Favorable Conditions for Spherical Vaterite Precipitation: A Review
PublikacjaVaterite is the least thermodynamically stable anhydrous calcium carbonate polymorph. It exists very rare in nature, e.g. in some rock formations or as a component of biominerals produced by some fishes, crustaceans or birds. Synthetic vaterite particles are proposed as carriers of active substances in medicines, additive in cosmetic preparations as well as adsorbents. Also, their utilization as a pump for microfluidic flow is...
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Effect of Nanohydroxyapatite on Silk Fibroin–Chitosan Interactions—Molecular Dynamics Study
PublikacjaFibroin–chitosan composites, especially those containing nanohydroxyapatite, show potential for bone tissue regeneration. The physicochemical properties of these biocomposites depend on the compatibility between their components. In this study, the intermolecular interactions of fibroin and chitosan were analyzed using a molecular dynamics approach. Two types of systems were investigated: one containing acetic acid and the other...
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Solubility of dapsone in deep eutectic solvents: Experimental analysis, molecular insights and machine learning predictions
PublikacjaBackground. Dapsone (DAP) is an anti-inflammatory and antimicrobial active pharmaceutical ingredient used to treat, e.g., AIDS-related diseases. However, low solubility is a feature hampering its efficient use. Objectives. First, deep eutectic solvents...
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Low-energy electron scattering from molecular hydrogen: Excitation of the X1Σg+ to b3Σu+ transition
PublikacjaWe present time-of-flight differential cross-section measurements and convergent close-coupling calculations of differential cross sections for the electron-impact excitation of the X 1 g + → b 3 u + transition in molecular hydrogen. A part of this work was recently published [M. Zawadzki et al., Phys. Rev. A 97, 050702(R) (2018)]. In this work, agreement between theory and experiment is excellent overall, and marks a transition...
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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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Synthesis, Molecular Structure, Anticancer Activity, and QSAR Study of N-(aryl/heteroaryl)-4-(1H-pyrrol-1-yl)Benzenesulfonamide Derivatives
PublikacjaA series of N-(aryl/heteroaryl)-4-(1H-pyrrol-1-yl)benzenesulfonamides were synthesized from 4-amino-N-(aryl/heteroaryl)benzenesulfonamides and 2,5-dimethoxytetrahydrofuran. All the synthesized compounds were evaluated for their anticancer activity on HeLa, HCT-116, and MCF-7 human tumor cell lines. Compound 28, bearing 8-quinolinyl moiety, exhibited the most potent anticancer activity against the HCT-116, MCF-7, and HeLa cell lines,...
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Direction-of-Arrival Estimation Methods in Interferometric Echo Sounding
PublikacjaNowadays, there are two leading sea sounding technologies: the multibeam echo sounder and the multiphase echo sounder (also known as phase-dierence side scan sonar or bathymetric side scan sonar). Both solutions have their advantages and disadvantages, and they can be perceived as complementary to each other. The article reviews the development of interferometric echo sounding array configurations and the various methods applied...
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Comparison of image pre-processing methods in liver segmentation task
PublikacjaAutomatic liver segmentation of Computed Tomography (CT) images is becoming increasingly important. Although there are many publications in this field there is little explanation why certain pre-processing methods were utilised. This paper presents a comparison of the commonly used approach of Hounsfield Units (HU) windowing, histogram equalisation, and a combination of these methods to try to ascertain what are the differences...
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Structure of the interlayer between Au thin film and Si-substrate: Molecular Dynamics simulations
PublikacjaInteraction between 2, 3, 5 and 7 atomic layers of gold and a (111) silicon surface was investigated with the molecular dynamics simulation method. The simulation of the diffusion interaction between gold and silicon in the temperature range 425-925 K has been carried out. The peculiarities of the concentration changes of the interacting components and the atomic density at the boundary...
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Fifth Workshop on Atomic and Molecular Physics
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Cellular and molecular basis of thyroid autoimmunity
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Molecular Origin of Anticooperativity in Hydrophobic Association
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Molecular Dynamics Studies on Amyloidogenic Proteins
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Molecular Modeling of Meta II Rhodopsin
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Probing Radiation Damage at the Molecular Level
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Generating molecular entities as structured data
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The molecular entities in linked data dataset
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Molecular Analysis of Retrogradation of Corn Starches
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Molecular Dynamics Studies on Amyloidogenic Proteins
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An ancestral molecular response to nanomaterial particulates
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Molecular structure and electrochemical properties of alkyldithiocarbamates.
PublikacjaZastosowano klasyczne metody elektroanalityczne do badania właściwości redoks ditiokarbaminianów litu w środowisku dimetylosulfotlenku. Użyto elektrody z platyny i węgla szklistego. Badane związki zsyntezowano z N,N'-dimetyloetylenodiaminy, do której podstawiono jedną lub dwie grupy ditiokarbonylowe na drodze reakcji z CS2 w środowisku alkalicznym. Stwierdzono, że elektrochemiczne utlenianie ditiokarbaminianów przebiega z udziałem...
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Molecular modelling of a psychrophilic β-galactosidase
PublikacjaAntarktyczny szczep, gram-ujemnych bakterii, wyizolowanych z przewodu pokarmowego kryla z gatunku Thyssanoessa macrura, sklasyfikowany na podstawie analizy sekwencji nukleotydowej geny 16S rDNA jako Pseudoalteromonas sp. 22b jest producentem wewnątrzkomórkowej zimnolubnej beta-galaktozydazy. Ponieważ enzym ten wykazuje wysoką aktywność katalityczną w zakresie temperatur od 0 do 30 stC, stanowi on atrakcyjny biokatalizator, użyteczny...
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Review of methods for assessing traffic conditions on basic motorway and expressway sections
PublikacjaMotorways and expressways are the core of each country’s road system. Road planning, design and management requires tools to ensure that roads have the right geometry, traffic layout and equipment. These include methods for capacity estimation and assessing traffic conditions. Because the paper focusses on the basic segments of motorways and expressways (sections located between interchanges and outside of their influence), its...
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Methods of Improving Speech Intelligibility for Listeners with Hearing Resolution Deficit
PublikacjaMethods developed for real-time time scale modification (TSM) of speech signal are presented. They are based onthe non-uniform, speech rate depended SOLA algorithm (Synchronous Overlap and Add). Influence of theproposed method on the intelligibility of speech was investigated for two separate groups of listeners, i.e. hearingimpaired children and elderly listeners. It was shown that for the speech with average rate equal to or...
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Comparison of Tracking Methods in Respect of Automation of Animal Behavioral Test
PublikacjaAutomation in experiments carried out on animals is getting more and more important in research. Computers take over laborious and time-consuming activities like recording and analysing images of experiment scene. The first step in an image analysis is finding and distinguishing between the observed animals, and then tracking all objects during the experiment. In this paper four tracking methods are presented. Quantitative and...
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Molecular dynamics study of the influence of calcium ions on the conformation of gelsolin S2 domain
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Endothelial dysfunction due to eNOS uncoupling: molecular mechanisms as potential therapeutic targets
PublikacjaNitric oxide (NO) is one of the most important molecules released by endothelial cells, and its antiatherogenic properties support cardiovascular homeostasis. Diminished NO bioavailability is a common hallmark of endothelial dysfunction underlying the patho‑ genesis of the cardiovascular disease. Vascular NO is synthesized by endothelial nitric oxide synthase (eNOS) from the substrate L‑arginine (L‑Arg), with tetrahydrobiopterin...
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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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Molecular mechanism(s) of regulation(s) of c-MET/HGF signaling in head and neck cancer
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Overview of the three multicriteria approaches applied to a global assessment of analytical methods
PublikacjaCritical and global evaluation of analytical methods should be one of the primary goals in analytical chemistry. A holistic approach, however, requires a look at the varied features: commonly discussed validation criteria, often underrated practical and economic aspects, and typically overlooked compliance with the principles of green analytical chemistry. Carrying out such an assessment in a critical and transparent way is extremely...
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Ammonia Gas Sensors: Comparison of Solid-State and Optical Methods
PublikacjaHigh precision and fast measurement of gas concentrations is important for both understanding and monitoring various phenomena, from industrial and environmental to medical and scientific applications. This article deals with the recent progress in ammonia detection using in-situ solid-state and optical methods. Due to the continuous progress in material engineering and optoelectronic technologies, these methods are among the most...
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Applying molecular dynamics simulation to take the fracture fingerprint of polycrystalline SiC nanosheets
PublikacjaGraphene-like nanosheets are the key elements of advanced materials and systems. The mechanical behavior of the structurally perfect 2D nanostructures is well documented, but that of polycrystalline ones is less understood. Herein, we applied molecular dynamics simulation (MDS) to take the fracture fingerprint of polycrystalline SiC nanosheets (PSiCNS), where monocrystalline SiC nanosheets (MSiCNS) was the reference nanosheet....
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Methods of navigation in the mobile application supporting movement of the blind
PublikacjaThis paper presents conclusions from the last development phase of the “Voice Maps” project. Authors specify newly found available options for navigation in affordable system for the blind with all their related aspects. System uses dedicated geographical data, built-in smartphone GPS receivers and DGPS external device in order to assist blind users in their everyday travelling. Authors also discuss new methods to improve positioning...
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Some Optimization Methods for Simulations in Volunteer and Grid Systems
PublikacjaIn this chapter, some optimization methods have been presented for improving performance of simulations in the volunteer and grid computing system called Comcute. Some issues related to the cloud computing can be solved by presented approaches as well as the Comcute platform can be used to simulate execution of expensive and energy consuming long-term tasks in the cloud environment. In particular, evolutionary algorithms as well...
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A study on signal processing methods applied to hearing aids
PublikacjaThis paper presents a short survey on current technology available in hearing aids with a focus on digital signal processing techniques used. First, factors influencing the hearing aid effectiveness are introduced. Then, examples of the present DSP methods and strategies are provided. Also, a description of current limitations of hearing aids and future trends of development are shown. Finally, the notion of computational auditory...
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Molecular picture of hydroxide anion hydration in aqueoussolutions studied by FT-IR ATR spectroscopy
PublikacjaHydratacja anionu hydroksylowego w wodnych roztworach wodorotlenków metali alkalicznych (LiOH, NaOH, KOH) została zbadana metodą spektroskopii oscylacyjnej FT-IR całkowitego wewnętrznego odbicia (ATR). Widma oscylacyjne wody dostarczają cennych informacji na temat stanu strukturalnego cząsteczek wody w sferach hydratacyjnych, wynikających ze sprzężeń oscylatorów w układzie. Wykazano, że drganie normalne rozciągające cząsteczki...
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ANALYSIS OF BONE WEDGE DIMENSIONS SELECTION METHODS IN HIGH TIBIAL OSTEOTOMY
PublikacjaThe article presents the analysis of methods for selecting dimensions of bone wedge for high tibial osteotomy. The existing methods are described along with the procedure. In the following paragraphs, deficiencies in the selection of bone wedge dimensions and global trends in this field have been demonstrated. Based on the numerical analysis, the problem appearing in the wrong choice of bone wedge imensions was illustrated.
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Comparative Analysis of Text Representation Methods Using Classification
PublikacjaIn our work, we review and empirically evaluate five different raw methods of text representation that allow automatic processing of Wikipedia articles. The main contribution of the article—evaluation of approaches to text representation for machine learning tasks—indicates that the text representation is fundamental for achieving good categorization results. The analysis of the representation methods creates a baseline that cannot...
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Comparison of three methods of EPR retrospective dosimetry in watch glass
PublikacjaIn this article we present results of our follow-up studies of samples of watch glass obtained and examined within a framework of international intercomparison dosimetry project RENEB ILC 2021. We present three methods of dose reconstruction based on EPR measurements of these samples: calibration method (CM), added dose method (ADM) and added dose&heating method (ADHM). The study showed that the three methods of dose reconstruction...
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Spectral Methods for Modelling of Wave Propagation in Structures in Terms of Damage Detection—A Review
PublikacjaModern methods of detection and identification of structural damage direct the activities of scientific groups towards the improvement of diagnostic methods using for example the phenomenon of mechanical wave propagation. Damage detection methods that use mechanical wave propagation in structural components are extremely effective. Many different numerical approaches are used to model this phenomenon, but, due to their universal...
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New PCR test for detection of Candida glabrata based on the molecular target chosen by the RAPD technique
PublikacjaRapid, reliable diagnosis is a necessary condition for the successful treatment of infections. Such diagnostic assays are continually being developed. #e paper presents a method for selecting the molecular target for PCR-based diagnostics based on the comparison of RAPD patterns. A sequence encoding Candida glabrata CBS138 hypothetical protein was selected. The limit of detection for PCR and real-time PCR reactions with DNA extracted...
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State of the art and prospects of methods for determination of lipophilicity of chemical compounds
PublikacjaLipophilicity of the compounds is useful to (i) explain their distribution in biological systems, which is different in plant and in animal organisms, (ii) predict the possible pathways of pollutant transport in the environment, and (iii) support drug discovery process and select optimal composition in terms of bioactivity and bioavailability. The lipophilic properties can be determined by two main approaches, experimental, which...
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Development of novel smartphone-based methods of wine quality assessment
PublikacjaThe doctoral dissertation concerns the development of novel smartphone-based analytical methods of wine quality evaluation, which would be in line with the stipulations of green and equitable analytical chemistry. This solution is based on the analysis of biogenic amines and selected bioactive compounds. The dissertation is based on four articles containing the results of research which led to the development of smartphone-based...
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Low-power device simulator for micro-energy measurement methods testing
PublikacjaThe paper presents low-power device simulator designed for testing of micro-energy measurement methods. Such kind methods can be used for evaluation of power systems based on Energy Harvesting. The device allows to set the current consumption characteristic over the time, thus making possible playing the role of different types of low-power devices e.g. simulating sensor network node.
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Application of gas chromatographic data and 2D molecular descriptors for accurate global mobility potential prediction
PublikacjaMobility is a key feature affecting the environmental fate, which is of particular importance in the case of persistent organic pollutants (POPs) and emerging pollutants (EPs). In this study, the global mobility classification artificial neural networks-based models employing GC retention times (RT) and 2D molecular descriptors were constructed and validated. The high usability of RT was confirmed based on the feature selection...
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A comparative analysis of methods and tools for low impact development (LID) site selection
PublikacjaThe site selection for Low Impact Development (LID) practices is a significant process. It affects the effectiveness of LID in controlling stormwater surface runoff, volume, flow rate, and infiltration. This research paper presents a comprehensive review of various methods used for LID site selection. It starts by introducing different methods and tools. Three main methods: index-based methods, GIS-based multi-criteria decision...
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Time-of-flight electron scattering from molecular hydrogen: Benchmark cross sections for excitation of the X1Σ+g→b3Σ+u transition
PublikacjaThe electron impact X1Σ+g to b3Σ+u transition in molecular hydrogen is one of the most important dissociation pathways to forming atomic hydrogen atoms, and is of great importance in modeling astrophysical and industrial plasmas where molecular hydrogen is a substantial constituent. Recently it has been found that the convergent close-coupling (CCC) cross sections of Zammit et al. [Phys. Rev. A 95, 022708 (2017)] are up to a factor...
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Gains selection of non-proportional observers of an induction motor with dyadic methods
PublikacjaThe paper presents issues related to calculation of gains of non-proportional observers of magnetic fluxes of an induction motor. A transformation is discussed, based on dyadic matrices, that affords possibility of applying well-known methods used in single-output systems to observers of multi-output systems. The impact of dyadic transformation on possibility of poles placement of the observer is analyzed....
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Simple smartphone-based methods for the determination of bioactive compounds in wine
PublikacjaA set of simple smartphone-based methods of bioactive compounds determination were developed for wine analysis. Procedures for smartphone-based determination of the total content of phenolic compounds, flavonoids, anthocyanins and biogenic amines, as well as measurement of antioxidant activity were developed and fully validated. The experimental setup is based on smartphone and 3D-printed device, though it is very simple and can...