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Search results for: MOLECULAR-ORBITAL METHODS
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Surrogate methods in system engineering
e-Learning Courses{mlang pl} Dyscyplina: Automatyka, Elektronika i Elektrotechnika Zajęcia fakultatywne dla doktorantów II roku Prowadzący: dr hab. inż. Adrian Bekasiewicz Liczba godzin: 15 h Forma zajęć: wykład {mlang} {mlang en} Discipline: control, electronic and electrical engineering Facultative course for 2nd year PhD students Academic teacher: dr hab. inż. Adrian Bekasiewicz Total hours of training: 15 teaching hours Course...
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Spectroscopy Methods in Nanotechnology 2024
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Solubility of dapsone in deep eutectic solvents: Experimental analysis, molecular insights and machine learning predictions
PublicationBackground. 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
PublicationWe 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
PublicationMechanisms 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
PublicationA 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
PublicationNowadays, 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
PublicationAutomatic 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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Behavior Research Methods
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Research Synthesis Methods
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Communication Methods and Measures
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Survey Research Methods
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Devices and Methods of Measurements
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Quantitative Methods for Psychology
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Mathematical Methods of Statistics
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Methods Data Analyses
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Methods and Applications of Analysis
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Methods in Cell Biology
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Journal of Econometric Methods
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Computational and Mathematical Methods
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Biology Methods and Protocols
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JOURNAL OF MICROBIOLOGICAL METHODS
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LIMNOLOGY AND OCEANOGRAPHY-METHODS
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Cell Reports Methods
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OPTIMIZATION METHODS & SOFTWARE
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Organizational Research Methods
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SOCIOLOGICAL THEORY AND METHODS
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Statistical Methods and Applications
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TOXICOLOGY MECHANISMS AND METHODS
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SOCIOLOGICAL METHODS & RESEARCH
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Structure of the interlayer between Au thin film and Si-substrate: Molecular Dynamics simulations
PublicationInteraction 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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Molecular Analysis of Retrogradation of Corn Starches
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Cellular and molecular basis of thyroid autoimmunity
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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 Origin of Anticooperativity in Hydrophobic Association
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Molecular Dynamics Studies on Amyloidogenic Proteins
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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.
PublicationZastosowano 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
PublicationAntarktyczny 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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Comparison of Tracking Methods in Respect of Automation of Animal Behavioral Test
PublicationAutomation 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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Methods of Improving Speech Intelligibility for Listeners with Hearing Resolution Deficit
PublicationMethods 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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Review of methods for assessing traffic conditions on basic motorway and expressway sections
PublicationMotorways 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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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
PublicationNitric 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
PublicationReverse 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,...