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Wyniki wyszukiwania dla: POLYESTERS, SOLID STATE NMR, DFT CALCULATIONS
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Copper(I) halide cluster-based coordination polymers modulated by chiral ditopic dithiodianthranilide ligands: synthesis, crystal structure and photoluminescence
PublikacjaReaction of copper(I) halides with chiral dithiodianthranilidesmdtaandbdtaafforded polymeric complexeswhere polynuclear CuX clusters were linked together by ditopic bridging ligands into 1D chains or 2D layerstructures. In the case of racemic ligands double stranded chain polymers were formed where the Cu4X4(X = I or Br) cores are connected by enantiomeric pairs of the ditopic ligands. In contrast, a homochiralmdtaligand created...
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Experimental Verification of the CFD Model of the Squeeze Film Lifting Effect
PublikacjaAbstract: The presented study shows the results of the research into the squeeze film levitation phenomena. The system introduced in the investigation is composed of a vibrating surface, air squeeze film, and the surface of the body freely suspended over the film. The use of the CFD (Computational Fluid Dynamics) model used in the system allows us to determine the steady state, periodic behavior of the air film (described by Navier–Stokes,...
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Correlation between structural and electrical properties in highly porous (Y,Sr)(Ti,Nb)O3-delta SOFC anodes
PublikacjaIn order to find a relationship between structural and electrical properties, niobium and yttrium doped SrTiO3 ceramics were prepared via solid-state reaction. The samples were sintered in hydrogen and air conditions. The samples were also fabricated with a pore-former to obtain highly porous specimens. The electrical properties of Nb-doped SrTiO3 samples and yttrium and niobium co-doped SrTiO3 were compared. The comparable electrical...
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Structural Variety of Cobalt(II), Nickel(II), Zinc(II), and Cadmium(II) Complexes with 4,4′-Azopyridine: Synthesis, Structure and Luminescence Properties
PublikacjaSelf-assembled bi- and polymetallic complexes of CoII, NiII, ZnII, and CdII were obtained by the reaction of 4,4′-azopyridine (azpy) with metal tri-tert-butoxysilanethiolates (Co, 1; Cd, 2), acetylacetonates (Ni, 3; Zn, 4), and acetates (Cd, 5). All compounds were characterized by single-crystal X-ray structure analysis, elemental analysis, FTIR spectroscopy, and thermogravimetry. Complexes 1, 2 and 4, 5 exhibit diverse structural...
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Diatoms Biomass as a Joint Source of Biosilica and Carbon for Lithium-Ion Battery Anodes
PublikacjaThe biomass of one type cultivated diatoms (Pseudostaurosira trainorii), being a source of 3D-stuctured biosilica and organic matter—the source of carbon, was thermally processed to become an electroactive material in a potential range adequate to become an anode in lithium ion batteries. Carbonized material was characterized by means of selected solid-state physics techniques (XRD, Raman, TGA). It was shown that the pyrolysis...
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New heterometallic Co/Zn, Ag/Co, and Ag/Zn imidazolates: structural characterization and catalytic activity in the oxidation of organic compounds
PublikacjaNanocrystalline powders of monometallic and bimetallic imidazolates of Co, Zn, and Ag were produced by a reaction carried out in water. The powders were characterized by powder X-ray diffraction and the crystal structures of new compounds Ag2ZnIm4 and Ag2CoIm4 (Im = imidazolate) were solved. Heterometallic Co/Zn imidazolates showed the standard ZIF-8 crystal structure while Ag/Zn and Ag/Co systems were isostructural with the copper...
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Water uptake and energetics of the formation of barium zirconate based multicomponent oxides
PublikacjaA group of multi-component oxides based on BaZrO3 have been prepared using a solid-state reaction method and examined in terms of their water uptake and thermodynamics of formation. Depending on the type and amount of acceptor substitution, the synthesized compounds exhibit various proton defect concentrations, reaching up to 0.2 mol/mol for a compound containing 10 different elements in the B-sublattice, where 50% of them are...
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π-Indenyl substituted zirconium compounds containing terminal bondedphosphanylphosphido ligands [Ind2Zr(Cl){(Me3Si)P-PR2-jP1}]. Synthesis,X-ray analysis and NMR studies
PublikacjaPraca prezentuję reakcję kompleksów indenylowych cyrkonu z solami litowymi difosfanów o ogólnym wzorze R2P-P(SiMe3)Li, gdzie R = tBu, Et2N, iPr2N. W wyniku tych reakcji otrzymano 3 nowe kompleksy fosfanylofosfidowe.Otrzymane nowe kompleksy zbadano przy pomocy technik rentgenowskiej analizy strukturalnej i NMR.Dichloro-bis(indenyl)zirconium(IV) reacts with lithium derivatives of diphosphanes R2P-P(SiMe3)Li (R = tBu, Et2N, iPr2N)...
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Closed-form expression for the magnetic shielding constant of the relativistic hydrogenlike atom in an arbitrary discrete energy eigenstate: Application of the Sturmian expansion of the generalized Dirac–Coulomb Green function
PublikacjaWe present analytical derivation of the closed-form expression for the dipole magnetic shielding constant of a Dirac one-electron atom being in an arbitrary discrete energy eigenstate. The external magnetic field, by which the atomic state is perturbed, is assumed to be weak, uniform, and time independent. With respect to the atomic nucleus we assume that it is pointlike, spinless, motionless, and of charge Ze. Calculations are...
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Fabrication of ILs-Assisted AgTaO3 Nanoparticles for the Water Splitting Reaction: The Effect of ILs on Morphology and Photoactivity
PublikacjaThe design of an active, stable and ecient photocatalyst that is able to be used for hydrogen production is of great interest nowadays. Therefore, four methods of AgTaO3 perovskite synthesis, such as hydrothermal, solvothermal, sol-gel and solid state reactions, were proposed in this study to identify the one with the highest hydrogen generation eciency by the water splitting reaction. The comprehensive results clearly show that...
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Schemat powstawania rys na przykładzie osiowo rozciąganego pręta żelbetowego
PublikacjaW artykule przedstawiono w sposób schematyczny ideę powstawania kolejnych rys w konstrukcjach żelbetowych na przykładzie osiowo rozciąganego pręta. Opisano początkowy oraz końcowy stan zarysowania. Wyprowadzono wzór na szerokość rysy. Przedstawiono interpretację geometryczną rys dla fazy początkowego zarysowania oraz efekt tension stiffening na przykładzie elementu osiowo rozciąganego. Przedstawiono przykładowe obliczenia miary...
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Superconductivity in a breathing kagome metals ROs2 (R = Sc, Y, Lu)
PublikacjaWe have successfully synthesized three osmium-based hexagonal Laves compounds ROs2 (R = Sc, Y, Lu), and discussed their physical properties. LeBail refinement of pXRD data confirms that all compounds crystallize in the hexagonal centrosymmetric MgZn2- type structure (P63/mmc, No. 194). The refined lattice parameters are a = b = 5.1791(1) Å and c = 8.4841(2) Å for ScOs2, a = b = 5.2571(3) Å and c = 8.6613(2) Å for LuOs2 and a =...
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Ultrasound-Assisted Dispersive Liquid-Liquid Microextraction Using Deep Eutectic Solvents (DESs) for Neutral Red Dye Spectrophotometric Determination
PublikacjaDeep eutectic solvents (DES), which have low toxicity and are low cost, biodegradable, and easily synthesized, were used for the extraction of neutral red (NR) dye before its spectrophotometric analysis. DES, containing choline chloride as a hydrogen bond acceptor and phenol as a hydrogen bond donor with a molar ratio of 1:2, was used for the extraction of NR dye from aqueous media. The possible interaction of different DESs with...
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Binuclear Co(II), Zn(II) and Cd(II) tri-tert-butoxysilanethiolates. Synthesis, crystal structure and spectroscopic studies.
PublikacjaA series of Co(II), Zn(II) and Cd(II) complexes have been synthesized in reaction of respective metal tri-tert-butoxysilanethiolates with pyrazine 1 and 2 and 1,2-bis(2-pyridyl)ethylene 3–5. All compounds have been characterized by single-crystal X-ray structure determination, elemental analysis, FT-IR and thermogravimetry. Obtained complexes are bimetallic with the formula of [M{SSi(OtBu)3}2(μ-L)]2 and metal ions bridged by N,N′-spacer....
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Ionic liquids in the microextraction techniques: the influence of ILs structure and properties
PublikacjaIonic liquids (ILs) are composed entirely of ions thus they possess unique properties, including negligible volatility, a liquid state in a broad range of temperatures and ability to change them depending on the chosen type of anion and cation, which make ILs unique and useful for many applications in sample preparation techniques. A deeper understanding of the nature of ILs and the impact of their structure on their parameters...
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APPLICATION OF MAGNETIC NANOPARTICLES FOR WATER TREATMENT
PublikacjaIn this study magnetic nanoparticles were fabricated and used for water treatment. Nanoparticles were prepared in two ways. The first one involved NiZn ferrite nanoparticles synthesized by co-precipitation of metal cations with sodium hydroxide at high temperature. The second one featured maghemite nanoparticles was prepared by saltassisted solid-state reaction. Modification and functionalization of nanoparticles surface was investigated....
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RAMAN DIAGNOSTICS OF CVD DIAMOND GROWTH
PublikacjaDevelopment of Raman spectroscopic system for diagnostics of growth of diamond and BDD (Boron- Doped-Diamond) thin films during μPA CVD (Microwave Plasma Assisted Chemical Vapour Deposition) process is described. Raman studies of such films were carried out as in-situ monitoring of film deposition as ex-situ measurements conducted for a sample outside the reaction vessel after manufacturing process. Modular system for the in-situ...
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Synthesis, single crystal growth and properties of Sr5Pb3ZnO12
PublikacjaAbstract The novel Sr5Pb3ZnO12 oxide was synthesized by the solid-state reaction method. The crystal structure was studied by means of the powder x-ray diffraction Rietveld method and was found to be similar to 3 other previously known Sr5Pb3MO12 compounds (M = Co, Ni, Cu). Crystals of several hundred microns in size of the new phase were grown in molten sodium chloride and imaged using confocal optical and scanning electron microscopy....
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Studies on the influence of β-cyclodextrin derivatives on the physical stability of famotidine
PublikacjaThe usage of Fourier transform infrared spectroscopy, near infrared spectroscopy, differential scanning calorimetry and microscopy is presented in this work focused on the exploration of the effect of CD on the physical stability of famotidine (FAM). The most significant information was achieved by analysis of the second derivatives ofnear infrared (NIR) spectra recorded. Changes in the shape of spectra derivatives allow...
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Effects of Na+, K+ and B3+ Substitutions on the Electrical Properties of La10Si6O27 Ceramics
PublikacjaDoping of Na and K at La sites and of B at Si site in La10Si6O27 with oxyapatite structure and fabrication of their ceramics were made by solid-state reaction method. It was found that partial substitution of Na+ and K+ on La sites decreased the sinterability of the La10Si6O27 based ceramics, whereas partial substitution of B3+ on Si site imporved the sinterability. Na+ and K+ substitutions in La10-xNaxSi6O27-x and La10-xKxSi6O27-x...
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Influence of Processing Conditions on Crystal Structure of Bi6Fe2Ti3O18 Ceramics
PublikacjaAim of the present research was to apply a solid state reaction route to fabricate Aurivillius-type ceramics described with the formula Bi6Fe2Ti3O18 (BFTO) and reveal the influence of processing conditions on its crystal structure. Pressureless sintering in ambient air was employed and the sintering temperatures were 850 and 1080 °C. It was found that the fabricated BFTO ceramics were multiphase ones. They consisted of two Bim+1Fem-3Ti3O3m+3...
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Fabrication of Bi6Fe2Ti3O18 Ceramics by Mixed Oxide Method
PublikacjaIn the present study Bi6Fe2Ti3O18 (BFTO) ceramics has been fabricated by solid state reaction from the mixture of simple oxides viz. Bi2O3, TiO2 and Fe2O3. Stoichiometric mixture of the powders was thermally analyzed so parameters of the thermal treatment were determined. The EDS measurements have shown conservation of the chemical composition of the ceramic powder after calcination. Hot-pressing method was used for final densification...
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X-Ray Diffraction, Mössbauer Spectroscopy and Magnetoelectric Effect Studies of Multiferroic Bi5Ti3FeO15 Ceramics
PublikacjaBi5Ti3FeO15 ceramics belongs to multiferroic class of materials. In this work it was prepared by solid-state sintering method and investigated by X-ray diffraction, Mössbauer spectroscopy, and magnetoelectric effect measurements. As it was proved by X-ray diffraction studies the single-phase Bi5Ti3FeO15 compound was obtained. The Mössbauer investigations revealed paramagnetic character of the compound at room temperature as well...
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Quantum Coherence as a Resource
PublikacjaThe coherent superposition of states, in combination with the quantization of observables, represents one of the most fundamental features that mark the departure of quantum mechanics from the classical realm. Quantum coherence in many-body systems embodies the essence of entanglement and is an essential ingredient for a plethora of physical phenomena in quantum optics, quantum information, solid state physics, and nanoscale thermodynamics....
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Preparation and Characterization of Indomethacin Supramolecular Systems with β-Cyclodextrin in Order to Estimate Photostability Improvement
PublikacjaCyclodextrins have found wide application in contemporary chemistry, pharmacy andmedicine. Because of their unique properties, cyclodextrins are constantly used in research on solubility or stability improvement, as well as other physicochemical properties of medicinal substances. Indomethacin (IND) is a photolabile molecule that also attracts the interest of researchers due to its therapeutic potential and the need to...
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A Novel Ru(II) Polypyridine Black Dye Investigated by Resonance Raman Spectroscopy and TDDFT Calculations
PublikacjaThe optical properties of a new(bipyridine)2Ru(4H-imidazole) complex presenting a remarkablebroad absorption in the visible range are investigated. Thestrong overlap of the absorption with the solar radiationspectrum renders the studied complex promising as a blackabsorber and hence as a starting structure for applications inthe field of dye-sensitized solar cells. The correlations betweenstructural and electronic features for...
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Thin-walled cross section shape influence on steel member resistance.
PublikacjaThis work describes why trending thin-walled technology is achieving popularity in steel construction sector. A purpose of this article is to present the influence of the cold-formed element cross-section shape on an axial compression and a bending moment resistance. The authors have considered four different shapes assuming constant section area and thickness. Calculations were based on three different steel grades taking into...
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Computational Fluid Dynamics Simulation of Gas–Liquid Multiphase Flow in T-junction for CO2 Separation
PublikacjaThe article presents the results of a computational fluid dynamics (CFD) analysis of gas-liquid multiphase flow. The simulation was conducted using CFD code and the Euler–Euler approach. The presented study relates to the non–reactive, steady-state, turbulent flow of water and carbon dioxide mixture in a 3D pipe. Separation phenomenon between phases is observed. The solution was obtained using a mixture model. Different values...
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Unraveling the role of boron dimers in the electrical anisotropy and superconductivity in boron-doped diamond
PublikacjaWe use quantum mechanics (QM) to determine the states formed by B dopants in diamond. We find that isolated B sites prefer to form BB dimers and that the dimers pair up to form tetramers (BBCBB) that prefer to aggregate parallel to the (111) surface in the <110> direction, one double layer below the H-terminated surface double layer. These tetramers lead to metallic character (Mott metal Insulator Transition) with holes in the...
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Friction Stir Welding of Aluminum in the Aerospace Industry: The Current Progress and State-of-the-Art Review
PublikacjaThe use of the friction stir welding (FSW) process as a relatively new solid-state welding technology in the aerospace industry has pushed forward several developments in different related aspects of this strategic industry. In terms of the FSW process itself, due to the geometric limitations involved in the conventional FSW process, many variants have been required over time to suit the different types of geometries and structures,...
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Synthesis of 3-D Graphene via Combustion Synthesis of Magnesium and Calcium/Magnesium Oxalates
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Nitride LEDs and Lasers with Buried Tunnel Junctions
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Functionalized nanodiamonds as a perspective green carbo-catalyst for removal of emerging organic pollutants
PublikacjaRapid industrial and urban development jointly with rising global population strongly affect the large-scale issues with drinking, groundwater, and surface water pollution. Concerns are not limited to environmental issues but also human health impact becoming serious global aspect. Organic pollution becomes a primarily serious hazard, therefore, the novel sophisticated approaches to treat them are thoroughly investigated. Among...
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Relativistic two-dimensional hydrogen-like atom in a weak magnetic field
PublikacjaA two-dimensional (2D) hydrogen-like atom with a relativistic Dirac electron, placed in a weak, static, uniform magnetic field perpendicular to the atomic plane, is considered. Closed forms of the first- and second-order Zeeman corrections to energy levels are calculated analytically, within the framework of the Rayleigh–Schrödinger perturbation theory, for an arbitrary electronic bound state. The second-order calculations are...
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Continuum wave functions for estimating the electric dipole moment: Calculation based on a multiconfiguration Dirac-Hartree-Fock approximation
PublikacjaThe multiconfiguration Dirac-Hartree-Fock method is employed to calculate the continuum electron wave functions, which are then used to estimate their contribution to the atomic electric dipole moment (EDM) of 129Xe. The EDM arises from (P,T)-odd electron-nucleon tensor-pseudotensor and pseudoscalar-scalar interactions, the nuclear Schiff moment, the interaction of the electron electric dipole moment with nuclear magnetic moments,...
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Investigations of Aerodynamics of Tesla Bladeless Microturbines
PublikacjaThe paper presents an analysis of a Tesla bladeless turbine for a co-generating micro-power plant of heat capacity 20 kW, whichoperates in an organic Rankine cycle with a low-boiling medium. Numerical calculations of flow in several Tesla turbine models areperformed for a range of design parameters. Results of investigations exhibit interesting features in the distribution of flowparameters within the turbine interdisk space. The...
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SEI Growth and Depth Profiling on ZFO Electrodes by Soft X-Ray Absorption Spectroscopy
PublikacjaZnFe2O4 (ZFO) Li-ion batteries (LIBs) represent a reliable, affordable, and safe energy storage technology for use in portable application. However, current LIB active materials (graphite, lithium/transition metal spinel or layered oxides, olivine structures) can store only limited energy since they rely on insertion storage based on solid-state host-guest interactions. Moreover, performances and durability of the cells are strongly...
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CGO FILMS ON YSZ ELECTROLYTE FABRICATED BY SPRAY PYROLYSIS FOR SOFC
PublikacjaINTRODUCTION Solid oxide fuel cells are one of the fastest developing energy converters. The advancement introduced by research community provides steady state progress is stability and performance of the fuel cells. Significant influence on the cell’s performance and stability is related to cell design. The simplest design just consists of an anode, a solid electrolyte and a cathode. However, in order to improve the properties,...
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Anionic states of C6Cl6 probed in electron transfer experiments
PublikacjaThis is the first comprehensive investigation on the anionic species formed in collisions of fast neutral potassium (K) atoms with neutral hexachlorobenzene (C6Cl6) molecules in the laboratory frame range from 10 up to 100 eV. In such ion-pair formation experiments, we also report a novel K+ energy loss spectrum obtained in the forward scattering giving evidence of the most accessible electronic states. The vertical electron affinity...
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Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water molecules
PublikacjaThe study investigates the molecular structure of 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) and its derivatives in the gas phase using B3LYP and M06-2X functional methods. Intermolecular interactions are analyzed using natural bond orbital (NBO) and atoms in molecules (AIM) techniques. NO2-substituted TEMPO displays high reactivity, less stability, and softer properties. The study reveals that the stability of TEMPO derivatives...
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Polaronic and Mott insulating phase of layered magnetic vanadium trihalide VCl3
PublikacjaTwo-dimensional (2D) van der Waals (vdW) magnetic 3d-transition metal trihalides are a new class of functional materials showing exotic physical properties useful for spintronic and memory storage applications. In this article, we report the synthesis and electromagnetic characterization of single-crystalline vanadium trichloride, VCl 3 , a novel 2D layered vdW Mott insulator, which has a rhombohedral structure (R3, No. 148) at...
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Non-ergodic fragmentation upon collision-induced activation of cysteine–water cluster cations
PublikacjaCysteine–water cluster cations Cys(H2O)3,6 + and Cys(H2O)3,6H+ are assembled in He droplets and probed by tandem mass spectrometry with collision-induced activation. Benchmark experimental data for this biologically important system are complemented with theory to elucidate the details of the collisioninduced activation process. Experimental energy thresholds for successive release of water are compared to water dissociation energies...
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TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field
PublikacjaWe present a novel quantum mechanical/molecular mechanics (QM/MM) approach in which a quantum subsystem is coupled to a classical subsystem described by the AMOEBA polarizable force field. Our approach permits mutual polarization between the QM and MM subsystems, effected through multipolar electrostatics. Self-consistency is achieved for both the QM and MM subsystems through a total energy minimization scheme. We provide an expression...
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Geometry optimization of steroid sulfatase inhibitors - the influence on the free binding energy with STS
PublikacjaIn the paper we review the application of two techniques (molecular mechanics and quantum mechanics) to study the influence of geometry optimization of the steroid sulfatase inhibitors on the values of descriptors coded their chemical structure and their free binding energy with the STS protein. We selected 22 STS-inhibitors and compared their structures optimized with MM+, PM7 and DFT B3LYP/6–31++G* approaches considering separately...
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DMSO hydration redefined: Unraveling the hydrophobic hydration of solutes with a mixed hydrophilic–hydrophobic characteristic
PublikacjaHydrophobic hydration of solutes with a mixed hydrophilic--hydrophobic characteristics is still poorly understood. This is because both experimental and theoretical methods find it difficult to see the ice-like water structure around the nonpolar solute groups, unlike hydrogen bonds with the hydrophilic groups. In order to unravel this problem, we have investigated DMSO hydration by means of infrared spectroscopy and theoretical...
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Amides as models to study the hydration of proteins and peptides — spectroscopic and theoretical approach on hydration in various temperatures
PublikacjaInteractions with water are one of the key factors which determine protein stability and activity in aqueous solutions. However, the protein hydration is still insufficiently understood. N-methylacetamide (NMA) is regarded as a minimal part of the peptide backbone and the relative simplicity of its structure makes it a good model for studies on protein–water interactions. In this paper, the influence of NMA and N,N-dimethylacetamide...
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Nanokrystaliczne warstwy ceramiczne otrzymywane metodą pirolizy aerozolowej w tlenkowych ogniwach paliwowych
PublikacjaNiniejsza rozprawa doktorska dotyczy badań materiałów wytwarzanych w postaci cienkich, nanokrystalicznych warstw ceramicznych metodą pirolizy aerozolowej dla zastosowań w tlenkowych ogniwach paliwowych (SOFC). Badane są trzy możliwe obszary zastosowań wytwarzanych warstw tj. osadzanie powłok ochronnych na stalowych interkonektorach dostarczających gazy do elektrody tlenowej, wytwarzanie bariery ochronnej zapobiegającej dyfuzji...
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Modyfikacja połączenia dźwigara ze słupem w konstrukcji stalowej Terminalu T2 Portu Lotniczego w Gdańsku
PublikacjaW2015 r. ukończono rozbudowę Terminalu T2 Portu Lotniczego im. Lecha Wałęsy wGdańsku. Politechnika Gdańska pełniła nadzór naukowy nad rozbudową obiektu. Wykonano wiele analiz, których celem była weryfikacja pracy konstrukcji w fazach montażu oraz w stanie docelowym. Wnioski z przeprowadzonych badań doprowadziły do modyfikacji oparcia dźwigarów dachowych na stalowych słupach nośnych, z uwagi na stwierdzone lokalne przekroczenia...
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Medium-sized cyclic bis(anisylphosphonothioyl)- disulfanes and their corresponding cyclic sulfane-structures and most characteristic reactions
PublikacjaCyclic 8-, 9-, 10-, and 12-membered bis(anisylphosphonothioyl)disulfanes were synthesized. Next, structurally related 7 to 9-membered cis and trans sulfanes were isolated as a result of sulfur atom extrusion from the parent cyclic disulfanes. The results of the desulfurization of the disulfanes were compared to the results obtained for desulfurization of the respective bis(anisylphosphodithioates). Cyclic disulfanes predominantly...
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The interactions of monomeric acridines and unsymmetrical bisacridines (UAs) with DNA duplexes: an insight provided by NMR and MD studies
PublikacjaMembers of a novel class of anticancer compounds, exhibiting high antitumor activity, i.e. the unsymmetrical bisacridines (UAs), consist of two heteroaromatic ring systems. One of the ring systems is an imidazoacridinone moiety, with the skeleton identical to the structural base of Symadex. The second one is a 1-nitroacridine moiety, hence it may be regarded as Nitracrine’s structural basis. These monoacridine units are connected...