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Search results for: MOLECULAR-ORBITAL METHODS
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Spectroscopy Methods in Nanotechnology 2024
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The Examination of the Upper Layers of the Seabed by the Means of the Acoustic Methods
PublicationPropagation of acoustic waves in the sea, in particular in shallow sea, depends on several factors. The basic of them are source power and frequency of acoustic waves, spatial distribution inhomogeneous medium in which acoustic wave propagates, and distributions of speed of sound and density of seawater. The coastal conditions, which limit water medium from above (free surface of the sea) and from bottom (the seabed), are no less...
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Reconstruction of 3D structure of positive corona streamer by local methods
PublicationThe computer algorithms were used for reconstruction of streamer 3D structure. We propose the 3D tree structure model of corona discharge streamer composed with nodes and edges between chosen couples of nodes, which enables easy computation of some important parameters ofstreamers. The 3D model can be derived directly from two projection images by global methods like evolutionary searching or particle simulations. In this paper...
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Collagen type II–hyaluronan interactions – the effect of proline hydroxylation: a molecular dynamics study
PublicationHyaluronan–collagen composites have been employed in numerous biomedical applications. Understanding the interactions between hyaluronan and collagen is particularly important in the context of joint cartilage function and the treatment of joint diseases. Many factors affect the affinity of collagen for hyaluronan. One of the important factors is the ratio of 3- or 4-hydroxy proline to proline residues. This article presents...
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Low-Molecular Pyrazine-Based DNA Binders: Physicochemical and Antimicrobial Properties
PublicationPyrazine and its derivatives are a large group of compounds that exhibit broad biological activity, the changes of which can be easily detected by a substituent effect or a change in the functional group. The present studies combined theoretical research with the density functional theory (DFT) approach (B3LYP/6-311+G**) and experimental (potentiometric and spectrophotometric) analysis for a thorough understanding of the structure...
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Waldemar Stampor dr hab. inż.
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Hip endhoprothesis development using rapid prototyping methods
PublicationIntegrated product development based on Rapid Prototyping methods, connected with computer aided 3D design and computer aided engineering enables fast and full new product verification and validation. A case study derived from clinical and technological practice using hip implant construction is also included.
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Classification methods and criteria
PublicationKlasyfikacja 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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Effect of Nanohydroxyapatite on Silk Fibroin–Chitosan Interactions—Molecular Dynamics Study
PublicationFibroin–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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Synthesis Methods and Favorable Conditions for Spherical Vaterite Precipitation: A Review
PublicationVaterite 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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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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Addressing the Weaknesses of Multi-Criteria Decision-Making Methods using Python
PublicationThe book aims to draw attention to the weaknesses in Multi-Criteria Decision-Making (MCDM) methods and provide insights to improve the decision-making process. By addressing these weaknesses, it seeks to enhance the accuracy and effectiveness of MCDM methods in selecting the best alternatives in various fields. The book covers popular MCDM methods such as TOPSIS, ELECTRE, VIKOR, and PROMETHEE. It compares traditional methods with...
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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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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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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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[soft skills] Didactic methods in the modern teaching process
e-Learning Courses{mlang pl} Dyscyplina: wszystkie dyscypliny Zajęcia obowiązkowe dla doktorantów II roku Prowadzący: dr hab. Joanna Mytnik, prof. PG, mgr Alina Guzik, Centrum Nowoczesnej Edukacji Liczba godzin: 15 Forma zajęć: wykład Kurs realizowany w zakładce Centrum Nowoczesnej Edukacji: https://enauczanie.pg.edu.pl/moodle/course/view.php?id=10875 Na kurs należy zapisać się samodzielnie: https://enauczanie.pg.edu.pl/moodle/enrol/index.php?id=10875 Hasło...
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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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An ancestral molecular response to nanomaterial particulates
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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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Cellular and molecular basis of thyroid autoimmunity
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