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Search results for: ION MOLECULAR RECOGNITION
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Density functional theory-based simulations of sum frequency generation spectra involving methyl stretching vibrations: effect of the molecular model on the deduced molecular orientation and comparison with an analytical approach
PublicationThe knowledge of the first hyperpolarizability tensor elements of molecular groups is crucial for a quantitative interpretation of the sum frequency generation (SFG) activity of thin organic films at interfaces. Here, the SFG response of the terminal methyl group of a dodecanethiol (DDT) monolayer has been interpreted on the basis of calculations performed at the density functional theory (DFT) level of approximation. In particular,...
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Design and Preparation of Magnetically-Oriented Poly(styr-co-MMA)-3MPS Capped Fe(ZnO) Hybrid Microspheres for Ion Exchange Removal of Toxic Pollutants from Wastewater
PublicationIn this work, polymeric microspheres derived from polystyrene-co-methyl methacrylate embedded with magnetic ZnO nanoparticles (poly(styrene-co-MMA)-3MPS-Fe (ZnO)) were synthesized using the suspension polymerization method. The surfaces of polymeric Fe(ZnO) microspheres were improved by functionalization with amino and sulphonate groups. The physicochemical analysis indicated a large number of positively charged (anion exchange)...
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Recognition of hazardous acoustic events employing parallel processing on a supercomputing cluster . Rozpoznawanie niebezpiecznych zdarzeń dźwiękowych z wykorzystaniem równoległego przetwarzania na klastrze superkomputerowym
PublicationA method for automatic recognition of hazardous acoustic events operating on a super computing cluster is introduced. The methods employed for detecting and classifying the acoustic events are outlined. The evaluation of the recognition engine is provided: both on the training set and using real-life signals. The algorithms yield sufficient performance in practical conditions to be employed in security surveillance systems. The...
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Hydration of N-Hydroxyurea from Ab Initio Molecular Dynamics Simulations
PublicationN-Hydroxyurea (HU) is an important chemotherapeutic agent used as a first-line treatment in conditions such as sickle cell disease and β-thalassemia, among others. To date, its properties as a hydrated molecule in the blood plasma or cytoplasm are dramatically understudied, although they may be crucial to the binding of HU to the radical catalytic site of ribonucleotide reductase, its molecular target. The purpose of this work...
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Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
PublicationIterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using...
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Spectroscopic, molecular docking and molecular dynamic simulation studies on the complexes of β-lactoglobulin, safranal and oleuropein
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Composite Materials Based on Polymer-Derived SiCN Ceramic and Disordered Hard Carbons as Anodes for Lithium-Ion Batteries
PublicationNew composite materials based on polymer-derived SiCN ceramics and hard carbons were studied in view of its application as anodes for lithium-ion batteries. Two kinds of composites were prepared by pyrolysis of the preceramic polysilazane (HTT1800, Clariant) at 1000 °C in Ar atmosphere mixed with hard carbons derived from potato starch (HC_PS) or with a hard carbon precursor, namely potato starch (PS), denoted as HTT/HC_PS and...
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Material Design and Optimisation of Electrochemical Li-Ion Storage Properties of Ternary Silicon Oxycarbide/Graphite/Tin Nanocomposites
PublicationIn this work, we present the characterization and electrochemical performance of various ternary silicon oxycarbide/graphite/tin (SiOC/C/Sn) nanocomposites as anodes for lithium-ion batteries. In binary SiOC/Sn composites, tin nanoparticles may be produced in situ via carbothermal reduction of SnO2 to metallic Sn, which consumes free carbon from the SiOC ceramic phase, thereby limiting the carbon content in the final ceramic nanocomposite....
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Solvent Exchange around Aqueous Zn(II) from Ab Initio Molecular Dynamics Simulations
PublicationHydrated zinc(II) cations, due to their importance in biological systems, are the subject of ongoing research concerning their hydration shell structure and dynamics. Here, ab initio molecular dynamics (AIMD) simulations are used to study solvent exchange events around aqueous Zn2+, for which observation in detail is possible owing to the considerable length of the generated trajectory. While the hexacoordinated Zn(H2O)62+ is the...
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Molecular Metabolism
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Molecular Autism
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Molecular Cytogenetics
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MOLECULAR CARCINOGENESIS
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Molecular Pain
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MOLECULAR BIOLOGY
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MOLECULAR ENDOCRINOLOGY
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MOLECULAR PSYCHIATRY
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MOLECULAR INTERVENTIONS
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Molecular Neurodegeneration
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MOLECULAR BREEDING
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Molecular Biomedicine
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Molecular Plant
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MOLECULAR CELL
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MOLECULAR THERAPY
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MOLECULAR VISION
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Processing and Maturation of Cathepsin C Zymogen: A Biochemical and Molecular Modeling Analysis
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Coordination polymers and molecular structures among complexes of mercury(II) halides with selected 1-benzoylthioureas
PublicationSix new 1-benzoyl-3-phenylthiourea and 1-benzoyl-3-(2-methylphenyl)thiourea complexes of mercury( II) were obtained in the reactions of the ligands with HgX2 in methanol (X = Cl, Br, I). Their structures, determined by single-crystal X-ray diffraction analysis, exhibit different stoichiometries and molecular organization. Coordination centers adopt more or less distorted tetrahedral geometry (five structures) or distorted trigonal...
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New Peptide Based Fluconazole Conjugates with Expanded Molecular Targets
PublicationInfections of Candida spp. etiology are frequently treated with azole drugs. Among azoles, the most widely used in the clinical scenario remains fluconazole (FLC). Promising results in treatment of dangerous, systemic Candida infections demonstrate the advantages of combined therapies carried out with combinations of at least two different antifungal agents. Here, we report five conjugates composed of covalently linked FLC and...
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Study of the Interactions between Neurophysin II and Dipeptide Ligand by Means of Molecular Dynamics
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Depression as is Seen by Molecular Spectroscopy. Phospholipid- Protein Balance in Affective Disorders and Dementia
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Solid-contact lead(II) ion-selective electrodes for potentiometric determination of lead(II) in presence of high concentrations of Na(I), Cu(II), Cd(II), Zn(II), Ca(II) and Mg(II)
PublicationLead and its compounds are a serious threat to the environment. Monitoring of this toxic heavy metal is a driving force for the continuous development of novel lead(II) ionophores to be applied in ion-selective electrodes. In this work a highly selective lead(II) ionophore, namely 25,26,27,28-tetrakis(piperidinylthiocarbonylmethylene)-p-tert-butylcalix[4]arene, was used in solid-contact ion-selective electrodes for determination...
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Ontological Modeling for Contextual Data Describing Signals Obtained from Electrodermal Activity for Emotion Recognition and Analysis
PublicationMost of the research in the field of emotion recognition is based on datasets that contain data obtained during affective computing experiments. However, each dataset is described by different metadata, stored in various structures and formats. This research can be counted among those whose aim is to provide a structural and semantic pattern for affective computing datasets, which is an important step to solve the problem of data...
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Thermodynamic Studies of Interactions between Sertraline Hydrochloride and Randomly Methylated β-Cyclodextrin Molecules Supported by Circular Dichroism Spectroscopy and Molecular Docking Results
PublicationThe interaction between sertraline hydrochloride (SRT) and randomly methylated β-cyclodextrin (RM β CD) molecules have been investigated at 298.15 K under atmospheric pressure. The method used—Isothermal Titration Calorimetry (ITC) enabled to determine values of the thermodynamic functions like the enthalpy (DH), the entropy (DS) and the Gibbs free energy (DG) of binding for the examined system. Moreover, the stoichiometry coefficient...
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A Method and Device for 3D Recognition of Cutting Edge Micro Geometry
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Emotion Recognition - the need for a complete analysis of the phenomenon of expression formation
PublicationThis article shows how complex emotions are. This has been proven by the analysis of the changes that occur on the face. The authors present the problem of image analysis for the purpose of identifying emotions. In addition, they point out the importance of recording the phenomenon of the development of emotions on the human face with the use of high-speed cameras, which allows the detection of micro expression. The work that was...
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Face recognition by humans with gaze-tracking system Cyber-Eye
PublicationW celu dokładniejszego zrozumienia sposobu rozpoznawania i zapamiętywania twarzy przez człowieka przeprowadzono doświadczenie na grupie 20 osób z wykorzystaniem wcześniej opracowanego systemu śledzenia fiksacji wzroku Cyber-Oko [3]. Wykorzystując diody i kamerę podczerwieni wraz z dedykowanym oprogramowaniem Cyber-Oko, które pozwala na śledzenie punktu skupienia wzroku na ekranie. Każdej osobie biorącej udział w doświadczeniu pokazano...
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Auditory-model based robust feature selection for speech recognition
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Blur recognition using second fundamental form of image surface
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A Method and Device for 3D Recognition of Cutting Edge Micro Geometry
PublicationA very useful method was successfully applied in the investigation of tools for machining wood and wood based composites. It allows scanning of the cutting edge micro geometry in three dimensions and reproducing it in a virtual space as a 3D surface. The application of the method opens new possibilities of studying tool wear by scanning, including the calculation of volume loss and other analysis of tool wedge geometry along and...
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Lip movement and gesture recognition for a multimodal human-computer interface
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Calix[4]arene phosphonates - recognition of amino alcohols in water.
PublicationOpracowano syntezę nowych rozpuszczalnych w wodzie pochodnych kaliks[4]arenów posiadających grupy fosfonowe w górnej części pierścieni aromatycznych. Zaprezentowano wyniki kompleksowania tych gospodarzy aminoalkoholi takich jak efedryna, norefedryna i noradrenalina.
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Poll Reader - the working prototype of optical mark recognition software
PublicationAutomatyczne rozpoznawanie zaznaczeń wydaje się stosunkowo prostym zadaniem z dziedziny przetwarzania dokumentów, a komercyjne systemy OMR są dostępne na rynku już od dłuższego czasu. Zdecydowaliśmy się jednak na stworzenie prostego darmowego oprogramowania, które mogłoby być wykorzystywane przez uczelnie zobowiązane do przeprowadzania ankiet wśród studentów. W rozdziale opisano konstrukcję programu oraz najważniejsze algorytmy...
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Recognition of social health: A conceptual framework in the context of dementia research
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Soft computing based automatic recognition of musical instrument classes.
PublicationW artykule przedstawiono wyniki eksperymentów dotyczących automatycznego rozpoznawania klas instrumentów muzycznych. Proces klasyfikacji zrealizowano w oparciu o sztuczne sieci neuronowe, zaś wektor cch został oparty o parametry obliczane w wyniku analizy falkowej dźwięków instrumentów muzycznych.
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Preliminary Study on Automatic Recognition of Spatial Expressions in Polish Texts
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