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Search results for: atom-molecule interaction
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Molecular Imaging and Nanotechnology—Emerging Tools in Diagnostics and Therapy
PublicationPersonalized medicine is emerging as a new goal in the diagnosis and treatment of diseases. This approach aims to establish differences between patients suffering from the same disease, which allows to choose the most effective treatment. Molecular imaging (MI) enables advanced insight into molecule interactions and disease pathology, improving the process of diagnosis and therapy and, for that reason, plays a crucial role in personalized...
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Designing efficient A-D-A1-D-A type fullerene free acceptor molecules with enhanced power conversion efficiency for solar cell applications
PublicationThe achievement of highly efficient power conversion efficiency (PCE) is a big concern for non-fullerene organic solar cells (NF-OSCs) because PCE can depend on numerous variables. Here, new five novel acceptor molecules without fullerenes were developed and investigated using DFT (density functional theory) and TD-DFT (time dependent-density functional theory). Compared to the recently synthesized molecule (PZ-dIDTC6), the developed...
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Mechanism of Osmolyte Stabilization–Destabilization of Proteins: Experimental Evidence
PublicationIn this work, we investigated the influence of stabilizing (N,N,N-trimethylglycine) and destabilizing (urea) osmolytes on the hydration spheres of biomacromolecules in folded forms (trpzip-1 peptide and hen egg white lysozyme─hewl) and unfolded protein models (glycine─GLY and N-methylglycine─NMG) by means of infrared spectroscopy. GLY and NMG were clearly limited as minimal models for unfolded proteins and should be treated with...
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Topographic AFM imaging of the leaf surface with magnification of details of its morphological structure
Open Research DataTopographic imaging of the leaf surface with magnification of details of its morphological structure. Measurements in semi-contact mode. NTEGRA Prima (NT-MDT) device. NSG 01 probe.
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Hybrid design approach in education using a progressive rule-based digital design development. Sopot College experiences.
PublicationBudynek sam w sobie może być uznany za hybrydę inżynierii i Beaux-Arts. Obecnie istnieje wiele narzędzi, które mogą pomóc architektom w opracowaniu i optymalizowu ich innowacyjnych koncepcje. Artykuł opisuje projekt hybrydowego podejścia opartego na połączeniu tradycyjnej architekturze i Komputerowego projektowania na podstawie programu studiów w Sopocie College, Wydział Architektury. Artykuł bada dziedzinie współpracy i interakcji...
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Modal analysis of a fish-belly flap type of steel water gate
PublicationABSTRACT: The results of a modal analysis of the fish-belly flap type of steel water gate are presented in the paper. The analysis was conducted for a detailed numerical model of the structure using four-node quadrilateral shell elements. The study was focused on the examination of the influence of positioning of the flap gate and hydrostatic pressure of water on the eigenvalues and eigenmodes of the structure. The results of the study...
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4-[(tert-Butyldimethylsilyl)oxy]-6-methoxy-7-methyl-5-(oxiran-2-ylmethyl)-2-benzofuran-3(1H)-one
PublicationThe title compound, C19H28O5Si, was obtained in the reaction of 1,3-dihydro-4-[(tert-butyldimethylsilyl)oxy]-6-methoxy-7-methyl-3-oxo-5-(prop-2-enyl)isobenzofuran with meta-chloroperbenzoic acid. This reaction is one of the stages of the total synthesis of mycophenolic acid, which we attempted to modify. The title compound forms crystals with only weak intermolecular interactions. The strongest stacking interaction is found between...
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Software for calculation of noise maps implemented on the supercomputer
PublicationThis paper presents investigation results relevant to the implementation of the algorithms for the calculation of noise maps. The aim of the implementation of the algorithms on the computer cluster is explained. Selected implementation details of the software called the noise propagation model are described. The interaction of the software with the data acquisition system is presented. Noise maps obtained by exploitation of the...
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Face detection algorithms evaluation for the bank client verification
PublicationResults of investigation of face detection algorithms in the video sequences are presented in the paper. The recordings were made with a miniature industrial USB camera in real conditions met in three bank operating rooms. The aim of the experiments was to check the practical usability of the face detection method in the biometric bank client verification system. The main assumption was to provide as much as possible user interaction...
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Retrieval with Semantic Sieve
PublicationThe article presents an algorithm we called Semantic Sieve applied for refining search results in text documents repository. The algorithm calculates socalled conceptual directions that enables interaction with the user and allows to narrow the set of results to the most relevant ones. We present the system where the algorithm has been implemented. The system also offers in the presentation layer clustering of the results into...
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Using Physiological Signals for Emotion Recognition
PublicationRecognizing user’s emotions is the promising area of research in a field of human-computer interaction. It is possible to recognize emotions using facial expression, audio signals, body poses, gestures etc. but physiological signals are very useful in this field because they are spontaneous and not controllable. In this paper a problem of using physiological signals for emotion recognition is presented. The kinds of physiological...
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Improving web user experience with caching user interface
PublicationIn human-computer interaction, response time is assumed generally not to exceed significantly 1-2 seconds. While the natural competition in the Internet public Web serving ensures adhering widely to such limits, some Web environments are less competitive and offer much worse user experience in terms of response time. This paper describes a solution to significantly improve user experience in terms of response time with only modification...
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Analysis of higher recombination orders in organic bulk heterojunction solar cells
PublicationRecently, it has been experimentally demonstrated that an order of nongeminate recombination exceeds two in some types of organic bulk heterojunction donor-acceptor structures. This result is different than for the case of bimolecular recombination described by Langevin theory. Although several theoretical explanations of this effect have been presented, the origin of higher recombination orders is still questionable. In this work,...
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Multiple jets impingement – numerical analysis by the ζ-f and hybrid VLES turbulence models
PublicationPresented paper summarizes the Authors findings referring to the numerical analyses of the jet impinging phenomena in the case of complex jets configurations in various applications e.g. in the heat exchangers. Multiple jets interference resulting in the cross-flow and the surface curvature are the factors which impose the need of advanced turbulence models utilization. The outcome of the research based on the ζ-f turbulence model...
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ANALYSIS OF THE PUNCHING FAILURE MECHANISM IN WORKING PLATFORMS
PublicationPaper presents an analysis of the shear failure mechanism which occurs from the punching of a working platform layer in relation to its thickness, grain size arrangement and mechanical properties, taking into consideration the interaction with soft subgrade. The study is based on the observations of performance of natural scale structures (Streefkerk) and the results of model investigations numerically represented with the use...
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Human serum interactions with phenolic and aroma substances of Kaffir(Citrus hystrix) and Key lime (Citrus aurantifolia) juices
PublicationTo understand the therapeutic application of polyphenols extracted from Kaffir (PolKaf) and Key (PolKey) limesdifferent analytical methods were applied. Based on quantitative analysis by two dimensional gas chromato-graphy (GC×GC) and time of flight mass spectrometry (TOFMS) it can be observed that the biggest differencesin the contents of selected terpenes of Kaffir and Key limes occur in chemical compounds such as limonene, citraland...
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Synthesis, structure, DNA binding and anticancer activity of mixed ligand ruthenium(II) complex
PublicationIn order to obtain a potential chemotherapeutic which is not affected on the normal BALB/3T3 cell line, a new arene ruthenium(II) complex {[RuCl(L1)(η6-p-cymene)]PF6}2 · H2O has been synthesized by a direct reaction of precursor, [{(η6-p-cymene)Ru(μ-Cl)}2Cl2], with N,N-chelating ligand (L1 - 2,2′-bis(4,5-dimethylimidazole). The compound has been fully characterized by elemental analysis, X-ray diffraction, IR, UV–Vis and 1H, 13C...
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Cu( II ) ions removal from wastewater using starch nanoparticles ( SNPs ): An Eco‐sustainable approach
PublicationThe complex structured starch particles were reduced to the nanoscale size range through hydrolysis utilizing low concentration acid assisted with ultrasound irradiation. The synthesized starch nanoparticles (SNPs) were characterized by TEM, FTIR, and XRD techniques. The synthesized SNPs possessed surface activated entities, as many cationic functional groups were confirmed through the FTIR spectrum. Also, these SNPs were effectively...
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Surface diffusion and cluster formation of gold on the silicon (111)
PublicationPurpose: Investigation of the gold atoms behaviour on the surface of silicon by molecular dynamics simulation method. The studies were performed for the case of one, two and four atoms, as well as incomplete and complete filling of gold atoms on the silicon surface. Design/methodology/approach: Investigations were performed by the method of molecular dynamics simulation using the Large-scale Atomic/Molecular Massively Parallel...
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Laser Welding of UNS S33207 Hyper-Duplex Stainless Steel to 6061 Aluminum Alloy Using High Entropy Alloy as a Filler Material
PublicationThe high entropy alloy (HEA) filler used during the fabrication method determines the reliability of HEAs for steel-aluminum dissimilar alloy configuration. HEAs have a direct impact on the formation of intermetallic compounds (IMC) formed by the interaction of iron (Fe) and aluminum (Al), and influence the size of the joint’s interaction zone. A novel welding process for Fe-Al alloy joints was developed to prevent the development...
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Tacit knowledge acquisition & sharing, and its influence on innovations: A Polish/US cross-country study
PublicationThis study measures the relationship between tacit knowledge sharing and innovation in the Polish (n=350) and US (n=379) IT industries. Conceptually, the study identifies the potential sources of tacit knowledge development by individuals. That is, the study examines how “learning by doing” and “learning by interaction” lead to a willingness to share knowledge and, as a consequence, to support process and product/service innovation....
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Storing Matter’technique in SIMS depth profile analysis
PublicationSecondary ion mass spectrometry (SIMS) is a very useful technique for the analysis of layered systems. It is based on the primary ion beam sputtering of solids and mass analysis of the emitted secondary ions. A main limitation of this technique results from the direct quantitative analysis, since the ionization efficiency of a given atom is highly influenced by the neighbouring atoms at the surface. This phenomenon is known as...
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Nano-structured Pt embedded in acidic salts of heteropolymolybdate matrices: MS EXAFS study
PublicationA structural study of Pt nano-catalysts is presented in the paper. The innovation in the case of the considered catalytic materials resides in the use a meso-microporous inorganic matrix of heteropolyacid salt of composition X2.5H0.5YMo12O40 where X = Rb, Cs and Y = P, Si as a catalyst support. Metallic nanoparticles were created by platinum ions reduction in a hot H2/Argon stream and were mainly located into matrix pores. As the...
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Magnetic-dipole-to-electric-quadrupole cross-susceptibilities for relativistic hydrogenlike atoms in some low-lying discrete energy eigenstates
PublicationIn this paper we present tabulated data for magnetic-dipole-to-electric-quadrupole cross-susceptibilities (χ_{M1→E2}) for Dirac one-electron atoms with a pointlike, spinless and motionless nucleus of charge Ze. Numerical values of this susceptibility for the hydrogen atom (Z = 1) and for hydrogenic ions with 2 \leqslant Z \leqslant 137 are computed from the general analytical formula, recently derived by us (Stefanska, 2016), valid...
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A coarse‐grained approach to NMR ‐data‐assisted modeling of protein structures
PublicationThe ESCASA algorithm for analytical estimation of proton positions from coarse-grained geometry developed in our recent work has been implemented in modeling protein structures with the highly coarse-grained UNRES model of polypeptide chains (two sites per residue) and nuclear magnetic resonance (NMR) data. A penalty function with the shape of intersecting gorges was applied to treat ambiguous distance restraints, which automatically...
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Proton transfer and hydrogen bonds in supramolecular, self-assembled structures of imidazolium silanethiolates. X-ray, spectroscopic and theoretical studies
PublicationThe reaction of 1-methylimidazole, 2-ethyl-4-methylimidazole and 2-ethylimidazole with tris(2,6- diisopropylphenoxy)silanethiol (TDST) leads to the formation of three new salts, which have been characterized by elemental analyses, thermogravimetric analyses, FTIR spectroscopy, and their structures were determined by single-crystal X-ray diffraction. Structural analyses indicate that in all three compounds a proton transfer has...
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Synthesis of functionalized new conjugates of batracylin with tuftsin/ retro-tuftsin derivatives and their biological evaluation
PublicationNew batracylin conjugates with tuftsin/retro-tuftsin derivatives were designed and synthesized using T3P as a coupling agent. The conjugates possess an amide bond formed between the carboxyl group of heterocyclic molecule and the N-termini of the tuftsin/retro-tuftsin chain. The in vitro cytotoxic activity of the new analogues and their precursors was evaluated using a series of human and murine tumor cells. BAT conjugates containing...
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Drop-coating deposition surface-enhanced Raman spectroscopy on silver substrates for biofluid analysis
PublicationUtilization of surface-enhanced Raman spectroscopy as a measurement technique is of particular interest in biodetection due to its superb chemical specificity and high sensitivity. The use of SERS substrates further improve this method by massive enhancement of the molecule Raman spectrum, permitting very low levels of detection. Therefore it is important to seek for new ways to develop reliable substrates, which are quickly and...
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Influence of Osmolytes on Protein and Water Structure: A Step To Understanding the Mechanism of Protein Stabilization
PublicationResults concerning the thermostability of hen egg white lysozyme in aqueous solutions with stabilizing osmolytes, trimethylamine-N-oxide (TMAO), glycine (Gly), and its N-methyl derivatives, N-methylglycine (NMG), N,N-dimethylglycine (DMG), and N,N,N-trimethylglycine (betaine, TMG), have been presented. The combination of spectroscopic (IR) and calorimetric (DSC) data allowed us to establish a link between osmolytes’ influence on...
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A procedure for the visualization of fingerprint traces on standard and thermal paper using the electron excitation energy of 1,8-diazafluoren-9- one aggregates in a polyvinylpyrrolidone polymer
PublicationThe scope of this study is a new procedure for visualizing dactyloscopic traces on an absorbent surface using a solution based on aggregates of 1,8-diazafluoren-9-one (DFO) in a polyvinylpyrrolidone polymer (PVP). An absorbent surface is defined as a plain or thermal paper, which is considered to be a difficult surface due to its varying chemical composition. In the case of the thermal paper surface, the procedure can be further...
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Dynamics of quantum entanglement
PublicationA model of discrete dynamics of entanglement of a bipartite quantum state is considered. It involves a global unitary dynamics of the system and periodic actions of local bistochastic or decaying channel. For initially pure states the decay of entanglement is accompanied by an increase of von Neumann entropy of the system. We observe and discuss revivals of entanglement due to unitary interaction of subsystems. For some mixed states...
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Numerical estimation of the pile toe and shaft unit resistances during the installation process in sands
PublicationNumerical simulations of a pile jacking were carried out. A Coupled Eulerian–Lagrangian (CEL) formulation was used to treat with large deformation problems. An Abaqus, a commercial Finite Element Method software suit, was used as a computing environment. The Mohr–Coulomb constitutive model was applied and the Coulomb model of friction was used to describe pile-soil interaction. Calculations were made for three different pile diameters....
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Discrete Green's function approach to disjoint domain simulations in 3D FDTD method
PublicationA discrete Green’s function (DGF) approach to couple 3D FDTD subdomains is developed. The total-field/scattered-field subdomains are simulated using the explicit FDTD method whilst interaction between them is computed as a convolution of the DGF with equivalent current sources measured over Huygens surfaces. In the developed method, the DGF waveforms are truncated using the Hann’s window. The error varies in the range -65 to -40...
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Inwestycja w wino – ocena sommelierów, rocznik i liczba punktów dystrybucji a wycena
PublicationW opracowaniu wyznaczono za pomocą współczynników korelacji liniowej Pearsona siłę i kierunek oddziaływania pomiędzy: ceną wina a rocznikiem, ceną wina a oceną sommelierów oraz ceną wina a liczbą punktów dystrybucji. Analizie poddano 8 szczepów winnych z rejonu Bordeaux. Najsilniejszy związek odnotowano pomiędzy ceną wina a rocznikiem trunku. W artykule obliczono także wybrane statystyki opisowe dla ceny wina, oceny przyznawanej...
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Modelowanie dynamiki odbieraka prądu pojazdu kolejowego do celów diagnostycznych
PublicationNiewłaściwa współpraca odbieraka prądu i sieci trakcyjnej, w trudnych warunkach lokalnych, może prowadzić do uszkodzenia sieci trakcyjnej i pantografu. W ramach rozwoju metod monitoringu i diagnostyki dla tych podsystemów, tworzone są nowe i dokładniejsze narzędzia symulacyjne, których zakres obejmuje modelowanie zarówno napowietrznej sieci trakcyjnej i pantografu, a także ich dynamicznego oddziaływania. Głównym celem jest dokładniejsza...
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Antioxidant properties of ferrous flavanol mixtures
PublicationInteraction of metal, especially iron ions with flavanols is considered as an important feature of these compounds and is believed to contribute to their both antioxidant and prooxidant properties. The aim of this study was to examine how Fe2+ binding to form a 4:1 (flavanol:Fe2+) mixtures affects the antioxidant properties of flavanols. ABTS∗ scavenging, protection against fluorescence bleaching induced by AAPH and hypochlorite,...
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Buckling analysis of a non-concentric double-walled carbon nanotube
PublicationOn the basis of a theoretical study, this research incorporates an eccentricity into a system of compressed double-walled carbon nanotubes (DWCNTs). In order to formulate the stability equations, a kinematic displacement with reference to the classical beam hypothesis is utilized. Furthermore, the influence of nanoscale size is taken into account with regard to the nonlocal approach of strain gradient and the van der Waals interaction...
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Evaluation of Face Detection Algorithms for the Bank Client Identity Verification
PublicationResults of investigation of face detection algorithms efficiency in the banking client visual verification system are presented. The video recordings were made in real conditions met in three bank operating outlets employing a miniature industrial USB camera. The aim of the experiments was to check the practical usability of the face detection method in the biometric bank client verification system. The main assumption was to provide...
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Open-Phase Fault Detection Method for Sensorless Five-Phase Induction Motor Drives with an Inverter Output Filter
PublicationThe paper presents the sensorless five-phase induction motor drive implementation with an inverter output filter with third harmonic injection. For the sensorless operation, the required observers are presented for the first and third harmonics with consideration of the inverter output filter. Moreover, the interaction of the observers and the control system is capable to handle a deactivation of one or two phases, which improves...
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HCI and the economics of user experience
PublicationRodział przezentuje możliwości rozwinięcia zakresu tradycyjnych badań HCI (Human-Computer Interaction) o zagadnienia ekonomiczne, związane z jakością usług on-line, postrzeganą przez użytkownika/klienta. Praca zawiera modele jakości usług on-line oparte na elementach marketingu relacji i na wykorzystaniu ekonomicznych determinant zachowań konsumenckich w usługach on-line. Rozdział prezentuje modele projektowania i rozwoju przykładowych...
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Potential changes in an electric field and electrolytic corrosion.
PublicationSources have been described of corrosively hazardous electric fields and methods of determination of the corrosion hazard to metal structures caused by electrolytic corrosion. Results of potential and impedance investigations in the field of stray currents flowing out of a tram traction and in the presence of a defined electric field of low frequency have been presented. Uncertainties have been indicated relating to the generally...
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Methods of Tire Rolling Resistance Measurements
PublicationTire rolling resistance is one of the factors related to tire/road interaction that has important influence on road vehicles performance. Raising fuel price and increased concern related to the environmental changes result in growing interest in reduction of tire rolling resistance that influences fuel consumption, especially in free-flowing highway traffic with moderate speeds. There are several methods of tire rolling resistance measurements....
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The decay of quantum correlations between quantum dot spin qubits and the characteristics of its magnetic-field dependence
PublicationWe address the question of the role of quantum correlations beyond entanglement in the context of quantum magnetometry. We study the evolution of the rescaled variant of the geometric quantum discord of two electron-spin qubits interacting with an environment of nuclear spins via the hyperfine interaction. We have found that quantum correlations display a strong magnetic-field sensitivity which can be utilized for decoherence-driven...
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Are the short cationic lipopeptides bacterial membrane disruptors? Structure-Activity Relationship and molecular dynamic evaluation
PublicationShort cationic lipopeptides are amphiphilic molecules that exhibit antimicrobial activity mainly against Grampositives. These compounds bind to bacterial membranes and disrupt their integrity. Here we examine the structure-activity relation (SAR) of lysine-based lipopeptides, with a prospect to rationally design more active compounds. The presented study aims to explain how antimicrobial activity of lipopeptides is affected by...
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Role of cholesterol in substrate recognition by -secretase
Publication-Secretase is an enzyme known to cleave multiple substrates within their transmembrane domains, with the amyloid precursor protein of Alzheimer’s Disease among the most prominent examples. The activity of -secretase strictly depends on the membrane cholesterol content, yet the mechanistic role of cholesterol in the substrate binding and cleavage remains unclear. In this work, we used all-atom molecular dynamics simulations to examine...
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Copolymerization of Styrene and Pentadecylphenylmethacrylate (PDPMA): Synthesis, Characterization, Thermomechanical and Adhesion Properties
PublicationThe copolymerization of styrene (St) with a bioderived monomer, pentadecylphenylmethacrylate (PDPMA), via atom transfer radical polymerization (ATRP) was studied in this work.The copolymerization reactivity ratio was calculated using the composition data obtained from1HNMR spectroscopy, applying Kelen-Tudos and Finemann-Ross methods. The reactivity ratio of styrene (r1=0.93) and PDPMA (r2=0.05) suggested random copolymerization...
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Studies on the charge density distribution in p-substituted phenylnitrenium cation
PublicationAniline and its derivatives are known to be mutagenic. This activity is caused by the formation of phenylnitrenium cations during aniline oxidation. Reactivity of the positively charged chemical species can be measured by means of s+ substituent constant. In this paper charge density distribution in p-substituted nitrenium cations and reactivity indices such as, hardness η, electronegativity χ , and electrophilicily ω were analyzed....
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Electronic structure of TbBa2Cu3O7
PublicationW pracy wykonano obliczenia kwantowomechaniczne struktury elektronowej hipotetycznego materiału TbBa2Cu3O7 (Dy123) metodą FP-LAPW (full potential - linearized augmented plane wave) w ramach formalizmu DFT (density functional theory) stosując przybliżenie GGA (generalized gradient approximation). Ze względu na silne oddziaływania korelacyjne elektronów 4f w atomie Tb zastosowano dodatkowo poprawkę kulombowską U w ramach modelu...
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Synthesis and properties of AxV2Al20 (A = Th, U, Np, Pu) ternary actinide aluminides
PublicationPolycrystalline samples of AxV2Al20 (A = Ce, Th, U, Np, Pu; 0.7 ≤ x ≤ 1.0) actinide intermetallics were synthesized using the arc-melting method. Crystal structure studies were performed by means of powder x-ray diffraction and the Rietveld refinement method. All studied compounds crystallize in the CeCr2Al20-type structure (space group Fd-3m, no. 227) with the actinoid and Ce atom located in the oversized icosahedral cage formed...
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Why Are Left-Handed G-Quadruplexes Scarce?
PublicationG-quadruplexes (G4s) are nucleic acid structures crucial for the regulation of gene expression and genome maintenance. While they hold promise as nanodevice components, achieving desired G4 folds requires understanding the interplay between stability and structural properties, like helicity. Although right-handed G4 structures dominate the experimental data, the molecular basis for this preference over left-handed helicity is unclear....