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Search results for: PHASE-TRANSITION
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Chiral Schiff base complexes as an effective catalyst in Diels-Alder reaction
PublicationDiels Alder reaction is a very important tool in carbon-carbon bond formation. It is a cycloaddition between a conjugated diene and a second compound called dienophile. Where one or more heteroatoms are present in the diene and/or dienophile framework, the cycloaddition is called hetero-Diels-Alder reaction (HDA). The asymmetric Diels-Alder reaction is among the most powerful available methodologies for that construction of optically...
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Radiative lifetime of a BODIPY dye as calculated by TDDFT and EOM-CCSD methods: solvent and vibronic effects
PublicationThe radiative emission lifetime and associated S1 excited state properties of a BODIPY dye are investigated with TDDFT and EOM-CCSD calculations. The effects of a solvent are described with the polarizable continuum model using the linear response (LR) approach as well as state-specific methods. The Franck–Condon (FC), Herzberg–Teller (HT) and Duschinsky vibronic effects are evaluated for the absorption and emission spectra, and...
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Ab initio chemical kinetics of Isopropyl acetate oxidation with OH radicals
PublicationGlobal reactivity descriptors of isopropyl acetate (IPA) and thermo-kinetic aspects of its oxidation via OH radicals have been studied. Transition state theory (TST) was utilized to estimate the bimolecular rate constants. Ten oxidation pathways have been investigated, and all of them are exothermic. The potential energy diagram has been sketched using different pre- and post-reactive complexes for all reaction pathways. Rate coefficient...
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Innovative Urban Blue Space Design in a Changing Climate: Transition Models in the Baltic Sea Region
PublicationWaterfront areas in cities are subject to constant changes. The desire to integrate the transformed waterside areas with the urban fabric involves shaping high-quality public spaces related to water, which are often referred to as urban blue spaces (UBS). The aim of the research was to examine the transformation processes of urban waterfront areas in the Baltic Sea Region and identify emerging transition models and types of blue...
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Exploring the role of social networks among entrepreneurial Polish immigrants
PublicationThe paper reports on the explanatory case study among seven Polish enterprising migrants from Aberdeen Scotland. The aim of the paper is to examine role of social support structure and social networks for enterprising Poles. It also attempts to extend of Waldinger et al (2000) ethnic business development model in the context of entrepreneurial strategies taken from by immigrants from their country of origin, claiming that transition...
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Thermodynamic Properties of Inorganic Salts in Nonaqueous Solvents. VI. Apparent Molar Volumes, Expansibilities, and Compressibilities of Divalent Transition Metal Ions in Methanol and Dimethylsulfoxide
PublicationThe temperature dependence of the density of divalent transition metal perchlorates in dimethylsulfoxide as well as cobalt(II), nickel(II) perchlorates, and copper(II) trifluoromethanesulfonate in methanol was determined. Moreover, sound velocities for solutions of cobalt(II), nickel(II) perchlorates, and copper(II) trifluoromethanesulfonate in methanol have been measured at 298.15 K. From these data, the partial molar volumes,...
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Inhibition of impurities formation in the synthesis of N-alkyltheobromines stimulated by microwave irradiation. Cationic and anionic response of membrane electrodes
PublicationN-Alkyltheobromine (1-9) derivatives were obtained by reacting theobromine with appropriate alkyl halide under microwave irradiation at 100-150 W and by conventional synthesis. Formation of by-products of oxygen atom alkylation and 1-N-alkyltheobromine ring opening were considered. The presented compounds 1-5 have been studied as ion carriers in ion-selective membrane electrodes. Selectivity of these membranes was studied towards...
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Analytical method of modelling the geometric system of communication route
PublicationThe paper presents a new analytical approach to modelling the curvature of a communication route by making use of differential equations. The method makes it possible to identify both linear and nonlinear curvature. It enables us to join curves of the same or opposite signs of curvature. Solutions of problems for linear change of curvature and selected variants of nonlinear curvature in polynomial and trigonometric form were analyzed....
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Investigation of magnetic order in a new intermetallic compound Nd2PtGe3
PublicationIn the present study we report a successful synthesis of the new intermetallic compound Nd2PtGe3 by an arc-melting method. The powder X-ray diffraction analysis indicates that this compound crystallizes in an disordered variant of the AlB2-type structure (space group P6/mmm, no. 191) with lattice parameters a = 4.2455 Å and c = 4. 1933 Å. The compound exhibits a cluster-glass transition below Tf = 2.9 K, characterized through ac...
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Bonding in Phosphanylphosphinidene Complexes of Transition Metals and their Correlation with Structures, 31 P NMR Spectra, and Reactivities
PublicationTheoretical studies of the bonding interactions and most important properties are carried out for isolable phosphanylphosphinidene complexes of transition metals. Three main types of phosphanylphosphinidene complexes are distinguished, based on the way in which the phosphanylphosphinidene ligand bonds to the metal center: (i) side-on complexes of platinum, where the R2Pβ–Pα ligand mimics structural features of free singlet phosphanylphosphinidenes...
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Cellulosic bionanocomposites based on acrylonitrile butadiene rubber and Cuscuta reflexa: adjusting structure-properties balance for higher performance
PublicationDesign and manufacture of cellulosic nanocomposites with acceptable performance is in the period of a transition from fantasy to reality. Typically, cellulosic nanofillers reveal poor compatibility with polymer matrices. Thus, adjusting the balance between structure and properties of cellulosic bionanocomposites by careful selection of parent ingredients is the first priority. Herein, we incorporated Cuscuta reflexa derived cellulose...
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Semicrystalline Polyesters Based on a Novel Renewable Building Block
PublicationIsohexides, like e.g. isosorbide, are well-known carbohydrate-based rigid diols which are capable of dramatically increasing the glass transition temperature of polyesters. However, their relatively low reactivity has thus far hampered large-scale industrial applications in the polymer field. Recently, with the aim to increase reactivity while at the same time retain rigidity, we have developed a new isoidide dicarboxylic acid...
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Effect of composition on the thermal properties and structure of M-Al-Si-O-N glasses, M = Na, Mg, Ca
PublicationThe primary objective of this study is to explore the relationship between the composition, structure, and thermal characteristics of M-Al-Si-O-N glasses, with M representing sodium (Na), magnesium (Mg), or calcium (Ca). The glasses were prepared by melting in a quartz crucible at 1650 °C and AlN precursor (powder) was utilized as a nitrogen source. The measured thermal properties studied were glass transition temperature (Tg),...
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Human System Interaction in Review: Advancing the Artificial Intelligence Transformation
PublicationThe industrial advancement of human society has been fundamentally driven by diverse ‘systems’ that facilitate ‘human interaction’ within physical, digital, virtual, social and artificial environments, and upon the hyper-connected layers of system-system interactions across these environments. The research and practice of Human System Interaction (HSI) has undergone exponential development due to the enhanced capabilities, increased...
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The homometallic warwickite V 2 OBO 3
PublicationThe synthesis, structure and elementary magnetic characterization of the homometallic warwickite V2OBO3 are reported. The material adopts the orthorhombic warwickite structure type at room temperature, space group Pnma (No. 62) with lattice parameters a = 9.2317(1) Å, b = 3.1172(1) Å, and c = 9.5313(1) Å. Temperature-dependent magnetic susceptibility, electrical resistivity, and specific heat measurements show anomalies near 35 K,...
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Quasirelativistic potential energy curves and transition dipole moments of NaRb
PublicationWe report on extensive calculations of quasi-relativistic potential energy curves and, for the first time, transition dipole moments including spin-orbit and scalar-relativistic effects of the NaRb molecule. The calculated curves of the 0+, 0-, 1, 2 and 3 molecular states correlate for large internuclear separation with the fourteen lowest atomic energies up to the Na(3s ^2S_{1/2}) + Rb(7s ^2S_{1/2}) atomic limit. Several new features...
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Evaluation of Readiness of IT Organizations to Agile Transformation Based on Case-Based Reasoning
PublicationNowadays many of IT organization decides to change the way of delivering from classic, waterfall approach to agile. This transition is called “agile transformation” (AT). The problem of this process is that part of companies started AT without any analysis. This causes that many of transitions fails and organizations must return to old methods of delivering. Cost of return is significant and number of projects with violated project...
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New technologies for green hydrogen activation, storage, and transportation
PublicationDeveloping new green hydrogen activation, storage, and transportation technologies is a highly complex and multidisciplinary endeavor. This challenge arises from integrating various scientific, engineering, and environmental considerations. Effective evaluation of green hydrogen technologies involves a holistic approach that considers not only the technical aspects but also economic, environmental, and social factors. These criteria...
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Smaller Representation of Finite State Automata
PublicationThis paper is a follow-up to Jan Daciuk's experiments on space-effcient finite state automata representation that can be used directly for traversals in main memory. We investigate several techniques of reducing memory footprint of minimal automata, mainly exploiting the fact that transition labels and transition pointer offset values are not evenly distributed and so are suitable for compression. We achieve a gain of around 20-30%...
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The changes of crosslink density of polyurethanes synthesised with using recycled component. Chemical structure and mechanical properties investigations.
PublicationThis paper aims at the utilisation of glycerolysate (Gly) obtained in polyurethane recycling process by means of crude glycerine, which has in its structure hydroxyl end groups that allow for further processing. Polyurethanes (PUs) were synthesised using prepolymer method with the mixture of neat polyol and glycerolysate, in different ratios, with 4,4-diphenylmethane diisocyanate (MDI). The prepolymer was subsequently extended...
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TiO2 and Reducing Gas: Intricate Relationships to Direct Reduction of Iron Oxide Pellets
PublicationIn response to the imperative for sustainable iron production with reduced CO2 emissions, this study delves into the intricate role of TiO2 in the direct reduction of iron oxide pellets. The TiO2-dependent reducibility of iron oxide pellets utilizing H2 and CO gas across varied temperatures and gas compositions is thoroughly investigated. Our findings unveil the nuanced nature of the TiO2 effect, underscored by its concentration-dependent...
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The use of Acoustic Emission to identification damages bearings the main and crank engines about the automatic ignition
PublicationThe article describes the laboratory tests, which make the first stage of the study concerning the use of the AE method to determine the technical state of the slide bearings in engines with self-ignition. The aim of the present tests was to compare the recorded signals in relation to the technical state of the material of the bearing bush and to check the possibility of using the AE method in determining the transition moment...
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Antagonist adhesion effects due to variable substrate surface
PublicationThe effects of variability of intrinsic adhesion within a joint have been studied using a single cantilever beam (SCB) test. Fracture energy was found not to be a simple function of relative areas of 2 surface pre-treatments: a 'weak' zone decreased strength more than expected from simple, additive considerations. By severing the adhesive along the strong-weak transition, fracture energy increased.The prior antagonist effect appears...
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Synthesis and application of tetrazole di and triamide derivatives in ion-selective membrane electrodes
PublicationA number of tetrazole diamides and triamides have been synthesized and applied as ion carries in ion-selective membrane electrodes. Their selectivity and sensitivity were studied towards alkali, alkaline earth, transition and heavy metal cations. it was found that membranes doped with 3 and 2-nitrophenyl octyl ether exhibit an almost theoretial Nernstian response for NH+ over relatively wide concentration range. Elestrodes with...
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Electrical and structural properties of Nb-doped SrTiO3
PublicationNiobium-doped strontium titanate synthesized via conventional solid-state reaction has been studied. Influence of niobium content on the lattice parameters and electrical conductivity has been reported. Various reduction conditions have been investigated. For samples reduced in hydrogen at 1400°C, a transition from thermally activated to metallic behavior has been observed. Maximum electrical conductivity (ca. 55 Scm−1 at 650°C)...
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Synthesis and properties of new 'N,'N-phenyltetrazole podand
PublicationThe synthesis of a new chromogenic N,N-phenyltetrazole receptor is reported here. The cationbinding properties of this receptor in solution were investigated by naked-eye colour change, electrochemical methods and UV-Vis spectroscopy in various solvents (CH3CN, dimethylsulphoxide (DMSO), DMSO/H2O, CH3CN/H2O and CH3CN/MeOH). In addition, the receptor was used as a sensing material in ion-selective membrane electrodes. The selectivity...
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Experimental investigation of forced convection of water-Al2O3 nanofluids inside horizontal tubes,
PublicationIn this paper, forced convection of water–Al2O3 nanofluids inside horizontal copper tube is studied experimentally. Experiments were conducted for three, i.e. 0.1%, 1% and 5% nanoparticle mass concentrations under transition and turbulent flow regimes. Average heat transfer coefficients and pressure drop values were determined and compared to distilled water. Enhancement of heat transfer for lower nanoparticle concentration and...
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Solving the Problem of Dynamic Adaptability of Artificial Intelligence Systems that Control Dynamic Technical Objects
PublicationThis paper investigates the increase in the response speed and stability of artificial intelligence systems that control dynamic technical objects. The problem of calculating the optimal time of switching an artificial intelligence system between software classes by the criterion of the rigidity degree of the model of a control object is considered. The solution of this problem is proposed for the general case of the control object...
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Extending transition curve in analytical design method
PublicationThe paper presents the problem of extending the transitional curves, using for this purpose an analytical design method. The basis for the analysis of numerical calculations were carried out for a wide set of parameters characterizing the standard geometric system. We considered an importance of the size of radius of the circular arc and return angle of route on the obtained results after the formulation of appropriate theoretical...
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Neotenic phenomenon in gene expression in the skin of Foxn1- deficient (nude) mice - a projection for regenerative skin wound healing
PublicationMouse fetuses up to 16 day of embryonic development and nude (Foxn1- deficient) mice are examples of animals that undergo regenerative (scar-free) skin healing. The expression of transcription factor Foxn1 in the epidermis of mouse fetuses begins at embryonic day 16.5 which coincides with the transition point from scar-free to scar-forming skin wound healing. In the present study, we tested the hypothesis that Foxn1 expression...
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From flow to jamming: Lattice Gas Automaton simulations in granular materials
PublicationWe introduce the first extension of a Lattice Gas Automaton (LGA) model to accurately replicate observed emergent phenomena in granular materials with a special focus on previously unexplored jamming transitions by incorporating gravitational effects, energy dissipation in particle collisions, and wall friction. We successfully reproduce flow rate evolution, density wave formation, and jamming transition observed in experiments....
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Catalytic Asymmetric Synthesis of Isochroman Derivatives
PublicationThe isochroman scaffold constitutes an important structural unit, which is present in various bioactive natural products and synthetic pharmaceutical compounds exhibiting wide arrays of biological properties. Hence the synthesis of this class of heterocyclic compounds in a stereoselective fashion is highly significant and desirable. In the last decade, a substantial advancement has been witnessed ln the catalytic asymmetric...
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Sulfurization of phosphanylphosphinidene ligand: Access to phosphinothioyltrithiophosphonato platinum(II) complexes
PublicationThe reactivity of phosphanylphosphinidene Pt(0) complexes [DppePt(η2-P–PtBu2)] (1) and [(pTol3P)2Pt(η2-P–PtBu2)] (2) toward sulfur was studied. Reactions of 1 and 2 with an excess of sulfur led to the formation of the first transition metal complexes 3 and 4 with phosphinothioyltrithiophosphonato ligands with the formula [tBu2P(=S)–P(=S)S2]2-. In contrast to previous reports on the phosphanylphosphinidene moiety sulfurization,...
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Shaping of the turnout diverging track with variable curvature sections
PublicationThe paper presents an analytical method of shaping the turnout diverging railroad track with variable curvature segments on its length, which in an evident way distinguished it from a typical solution, made up of a single circular arc with no transition curves. Two separate causes including a linear and a nonlinear curvature one in the form of a polynomial have been examined. The obtained solutions of the problem have a universal...
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Quenching of bright and dark excitons via deep states in the presence of SRH recombination in 2D monolayer materials
PublicationTwo-dimensional (2D) monolayer materials are interesting systems due to an existence of optically non-active dark excitonic states. In this work, we formulate a theoretical model of an excitonic Auger process which can occur together with the trap-assisted recombination in such 2D structures. The interactions of intravalley excitons (bright and spin-dark ones) and intervalley excitons (momentum-dark ones) with deep states located...
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Smaller representation of finite state automata
PublicationThis paper is a follow-up to Jan Daciuk's experiments on space-efficient finite state automata representation that can be used directly for traversals in main memory (Daciuk, 2000)[4]. We investigate several techniques for reducing memory footprint of minimal automata, mainly exploiting the fact that transition labels and transition pointer offset values are not evenly distributed and so are suitable for compression. We achieve...
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Integrating Art into Places in Transition - Rose Kennedy Greenway in Boston as a Case Study
PublicationAmong the many projects realized in public spaces, some are truly unique – and these are the ones that build the identity of a place. The aim of this paper is to examine how integrating art and cultural strategies into public space can enhance and reinforce the sense of a place. Particular attention is devoted to urban spaces that we call “places in transition”, where public art improves the city’s imaginative capacity, enlivens...
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Ranking of Heterogeneous Catalysts Metals by Their Greenness
PublicationCatalysis is very important process in industry and laboratory practice, especially from the point of green chemistry principles. However, eco-friendly character of heterogeneous catalysts, containing transition metal components has not been evaluated, yet. Therefore, we perform a comprehensive assessment of 18 heterogeneous metal catalysts (Pd, Pt, V, Co, Ni, Mo, Ru, Mn, Au, Cu, Cd, Zr, Fe, Rh, Ir, Sn, Zn, Ag) using multicriteria...
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Technological solutions for boosting hydrogen role in decarbonization strategies and net-zero goals of world shipping: Challenges and perspectives
PublicationFacing the problems concerning greenhouse gas (GHG) emissions from international ocean shipping has meant that the latest regulations of the International Maritime Organization, issued on 1st January 2023, have come into force, with the aim of reducing GHG emissions from maritime activities. Hydrogen has been suggested as an alternative fuel to achieve decarbonization ambitions in the near future. Although hydrogen has been investigated...
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Balancing agility and discipline in a research project
PublicationSuccessful software development requires both agility and discipline. Optimal selection of methods, however, is not an easy task. The problem becomes even more difficult for long lasting projects. Appropriate selection of methods involving skillful introduction and abandonment of certain practices in time makes the whole process dynamic. The paper presents in this context a research project which was realized in a few iterations....
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Molecular geometry and optical activity of helically chiral N-nitrosamines derived from 1,2,3,4-tetrahydro- and 1,2,3,4,7,8,9,10-octahydro-1,10-phenanthroline
PublicationX-ray crystallographic analysis of the title N-nitrosamines revealed that they assume helical conformations in the solid state. Nitrosamines 1b and 2b were resolved by inclusion crystallization with optically active diols (TADDOLs). The absolute configuration of the guest molecules in the complexes 1b·3b and 2b·3b was assigned as M. The optical activity of the resolved compounds is manifested by their solid state CD spectra, which...
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About being entrepreneurial in challenging environments – theorizing on the social enterprise behavior in Poland
PublicationEntrepreneurial behaviors in challenging institutional environments have been widely investigated in the literature. One of the characteristics of these environments is resource scarcity. This is particularly valid in the context of social entrepreneurship. The aim of this paper is to identify entrepreneurial behaviors in social entrepreneurship and what is happening behind these processes in the context of transition country,...
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Mentor&Student Research Lab: new type of architectural and urban design workshops, new opportunities, valuable results
PublicationThe space around us has significantly changed during last years. Polish cities have undergone a major transformation following political, economical and social transition [8]. Similar change is noticeable at universities and their educational programmes for architecture and spatial planning students. Nowadays designers and activists tackle completely different problems and have different opportunities than their older colleagues...
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Modelling of joining route segments of differential curvature
PublicationThe paper presents a new general method of modelling route segments curvature using differential equations. The method enables joining of route segments of different curvature. Transitional curves of linear and nonlinear curvatures have been identified in the case of joining two circular arcs by S-shaped and C-oval transitions. The obtained S-shaped curves have been compared to the cubic C-Bezier curves and to the Pythagorean hodograph...
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Experimental investigation of forced convection of water/EGAl2O3 nanofluids inside horizontal tube
PublicationIn this paper, forced convection of water/EG-Al2O3 nanofluids inside horizontal stainless steel tube is studied experimentally. As base fluid served water/EG mixture of two ratios (60:50 and 50:50). Nanoparticle mass concentrations was 0.1% or and 1%. Transition and turbulent flow regimes were tested. Average heat transfer coefficient and pressure drop values were determined for nanofluids and compared to base fluids. Deterioration...
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Sum-over-state expressions including second-order Herzberg–Teller effects for the calculation of absorption and resonance Raman intensities
PublicationThe sum-over-state expressions are derived to calculate the second-order Herzberg–Teller (HT) effects in absorption and resonance Raman spectroscopies. These effects depend on the second derivatives of the transition dipole moment with respect to the vibrational coordinates. The method is applied to the molecule of 1,3-butadiene using density functional theory calculations. It is found that the second-order HT effects are significant...
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Calix[4]arene-Thioamides as Ionophores for Transition and Heavy Metal cations
PublicationCalix[4]arene derivatives play an important role as sensing materials in Ion Selective Electrodes(ISEs). Nowadays a high impact is put to control in natural waters the level of toxic heavy metals, like Pb ,Cd, Hg or Cu which may cause the great risk to human health. Our goal was to design and to synthesize ligands possessing ability to bind transition and heavy metal cations. The synthesis, crystal structures,extractive and ionophoric...
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Ferro- and antiferro-magnetism in (Np, Pu)BC
PublicationTwo new transuranium metal boron carbides, NpBC and PuBC, have been synthesized. Rietveld refinements of powder XRD patterns of {Np,Pu} BC confirmed in both cases isotypism with the structure type of UBC. Temperature dependent magnetic susceptibility data reveal antiferromagnetic ordering for PuBC below T-N = 44 K, whereas ferromagnetic ordering was found for NpBC below T-C = 61 K. Heat capacity measurements prove the bulk character...
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Performance evaluation and model-based optimization of the mainstream deammonification in an integrated fixed-film activated sludge reactor
PublicationThis study aimed to model and optimize mainstream deammonification in an integrated fixed-film activated sludge (IFAS) pilot plant under natural seasonal temperature variations. The effect of gradually decreasing temperature on the performance was evaluated during a winter season and a transition period to summer conditions, and the correlation of the performance parameters was investigated using principal component analysis (PCA)....
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Amino Acid Based Antimicrobial Agents – Synthesis and Properties
PublicationStructures of several dozen of known antibacterial, antifungal or antiprotozoal agents are based on the amino acid scaffold. In most of them, the amino acid skeleton is of a crucial importance for their antimicrobial activity, since very often they are structural analogs of amino acid intermediates of different microbial biosynthetic pathways. Particularly, some aminophosphonate or aminoboronate analogs of protein amino acids are...