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Wyniki wyszukiwania dla: aryl/perfluoroaryl interactions
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Hydration of aprotic donor solvents studied by means of FTIR spectroscopy
PublikacjaThe paper attempts to explain the mutual influence of nonpolar and electron-donor groups on solute hydration,the problem of big importance for biological aqueous systems. Aprotic organic solvents have been used asmodel solutes, differing in electron-donating power. Hydration of acetonitrile, acetone, 2-butanone, andtriethylamine has been studied by HDO and (partially) H2O spectra. The quantitative version of...
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Solvent Screening for Solubility Enhancement of Theophylline in Neat, Binary and Ternary NADES Solvents: New Measurements and Ensemble Machine Learning
PublikacjaTheophylline, a typical representative of active pharmaceutical ingredients, was selected to study the characteristics of experimental and theoretical solubility measured at 25 °C in a broad range of solvents, including neat, binary mixtures and ternary natural deep eutectics (NADES) prepared with choline chloride, polyols and water. There was a strong synergistic effect of organic solvents mixed with water, and among the experimentally...
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Structural and dynamic properties of water within the solvation layer around various conformations of the glycine-based polypeptide
PublikacjaSeveral conformations of the solvated glycine-based polypeptides were investigated using molecular dynamics simulations. Some properties of water in the neighbouring space around these molecules were investigated. It was found, that water forms a well-defined layer - the first solvation shell - around the peptide molecule, and thickness of this layer is independent of the peptide structure, and it equals to approximately 0.28 nm....
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Multiprocessor Implementation of Parallel Multiobjective Genetic Algorithm for Optimized Allocation of Chlorination Stations in Drinking Water Distribution System a New Water Quality Model Approach
PublikacjaThe Critical Infrastructure Systems (CISs) have received in recent years a considerable attention due to their heavy impact on sustainable development of modern societies. Most CISs may be classied as large scale complex systems of network structure, in uenced by strong interactions form the surrounding environment, internal and external interconnections. The later is a result of inter-CIS dependencies. The control, monitoring...
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LDNet: A Robust Hybrid Approach for Lie Detection Using Deep Learning Techniques
PublikacjaDeception detection is regarded as a concern for everyone in their daily lives and affects social interactions. The human face is a rich source of data that offers trustworthy markers of deception. The deception or lie detection systems are non-intrusive, cost-effective, and mobile by identifying facial expressions. Over the last decade, numerous studies have been conducted on deception detection using several advanced techniques....
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MXene-based materials as adsorbents, photocatalysts, membranes and sensors for detection and removal of emerging and gaseous pollutants: A comprehensive review
Publikacja2D materials have garnered significant attention as potential solutions to various environmental challenges. Graphene, molybdenum disulfide, MXenes, and boron nitride have emerged as the most popular candidates among these materials. This article presents a comprehensive review and discussion on the emerging applications of MXenes in environmental engineering. MXenes have demonstrated immense potential as future materials for adsorption...
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Starch-clay nanocomposite films
PublikacjaStarch is a natural polymer which, due to its renewability, biodegrability, availability and a relatively low cost, has a high potential for applications in biodegradable materials. However, because of its hydrophilic nature, the number of commercially available starch-based products is still limited. Recently, starch-based nanocomposites with the addition of clay minerals as nanofillers have given rise to large-scale improvements...
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FURTHER REMARKS ON THE NEO-CLASSICAL NAVIER-STOKES EQUATIONS
PublikacjaThe seminal Navier-Stokes equations have been stated yet before creation of principles of thermodynamics and the first and second laws. In the literature there is the common opinion that the Navier-Stokes equations cannot be taken as a thermodynamically correct model of “working fluid” which is able to describe transformation of “ heat” into “work” and vice versa. Therefore, in the paper, a new exposition of thermodynamically...
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Stable and degradable microgels linked with cystine for storing and environmentally triggered release of drugs
PublikacjaEnvironmentally sensitive, degradable microgels based on poly(N-isopropylacrylamide) (pNIPA) crosslinked with the diacryloyl derivative of cystine (BISS) were synthesized by applying surfactant-free emulsion polymerization. pNIPA contributed the sensitivity to temperature to the microgels and the cross-linker made them degradable and sensitive to pH. The morphology of the microgels was investigated by using scanning and transmission...
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Effect of small quantities of potassium promoter and steam on the catalytic properties of nickel catalysts in dry/combined methane reforming
PublikacjaCarbon dioxide and methane are two of the principal greenhouse gases. Reduction of their content in the atmosphere is currently the subject of much worldwide research. Dry and combined reforming of methane are effective methods of CO2 and CH4 utilization and production of synthesis gas (syngas) in chemical technology. Testing of catalysts that provide the desired H2/CO ratio and long operation time is one of the critical aspects...
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Simulation of the number of storm overflows considering changes in precipitation dynamics and the urbanisation of the catchment area: a probabilistic approach
PublikacjaThis paper presents a probabilistic methodology that allows the study of the interactions between changes in rainfall dynamics and impervious areas in urban catchment on a long- and short-term basis. The proposed probabilistic model predict future storm overflows while taking into account the dynamics of changes in impervious areas and rainfall. In this model, a logistic regression method was used to simulate overflow resulting...
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Cyclodextrin polymers as efficient adsorbents for removing toxic non-biodegradable pimavanserin from pharmaceutical wastewaters
PublikacjaPresence of even small amount of active pharmaceutical ingredients in the environment carries risks tohuman and animal health, presenting an important issue. The paper presents issues related to the newdrug - pimavanserin (PMV). Biological treatment efficiency of pimavanserin (PMV) was evaluated usinglab-scale Sequencing Batch Reactor (SBR). It has been shown to have a negative effect on aquatic or-ganisms by classifying it as...
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Physicochemical and Mechanical Performance of Freestanding Boron-Doped Diamond Nanosheets Coated with C:H:N:O Plasma Polymer
PublikacjaThe physicochemical and mechanical properties of thin and freestanding heavy boron-doped diamond (BDD) nanosheets coated with a thin C:H:N:O plasma polymer were studied. First, diamond nanosheets were grown and doped with boron on a Ta substrate using the microwave plasma-enhanced chemical vapor deposition technique (MPECVD). Next, the BDD/Ta samples were covered with nylon 6.6 to improve their stability in harsh environments and...
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Emissions of selected monoaromatic hydrocarbons as a factor affecting the removal of single-use polymer barbecue and kitchen utensils from everyday use
PublikacjaThe main focus of this study is the emission of monoaromatic hydrocarbons because these are the preliminary factors of potential solvent and monomer residues present in single-use plastic barbecue and kitchen utensils comprising polystyrene, polypropylene, natural cellulose, and biodegradable polymers intended for use with hot meal or beverages. Herein, the emissions of monoaromatic hydrocarbons (styrene, benzene, toluene, ethylbenzene,...
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Design, synthesis and high antitumor potential of new unsymmetrical bisacridine derivatives towards human solid tumors, specifically pancreatic cancers and their unique ability to stabilize DNA G-quadruplexes
PublikacjaNew promising unsymmetrical bisacridine derivatives (UAs), have been developed. Three groupsincluding 36 compounds were synthesized by the condensation of 4-nitro or 4-methylacridinone, imi-dazoacridinone and triazoloacridinone derivatives with 1-nitroacridine compounds linked with anaminoalkyl chain. Cytotoxicity screening revealed the high potency of these compounds against severaltumor cell lines. Particularly, imidazoacridinone-1-nitroacridine...
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Assessment of diversity and composition of bacterial community in Sludge Treatment Reed Bed systems
PublikacjaDue to their low emission of odours and lack of the need to apply additional chemical agents, sludge treatment reed beds (STRBs) constitute an economically feasible and eco-friendly approach to sewage sludge management. Correctly designed and operated STRBs ensure effective reduction of the dry matter content coupled with the mineralisation of organic compounds. Successful operation of STRBs relies on complex interactions between...
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Earthquake-Induced Pounding of Medium-to-High-Rise Base-Isolated Buildings
PublikacjaDuring earthquakes, out-of-phase vibrations in adjacent buildings with limited distance may cause pounding between them. In recent years, the use of seismic isolation has expanded considerably as an effective approach to reduce seismic damage. However, the isolated building experiences large displacements during earthquakes, and there is a possibility of collisions with adjacent structures. The research on earthquake-induced pounding...
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Identification of antigen Ag43 in uropathogenic Escherichia coli Dr+ strains and defining its role in the pathogenesis of urinary tract infections
PublikacjaUrinary tract infections (UTIs) caused by uropathogenic Escherichia coli (UPEC) are among the most common bacterial infectious diseases in the developed world. The urovirulence of UPEC is mainly associated with the surface-exposed fimbrial adhesins and adhesins of the autotransporter (AT) family. The best studied of theses proteins is antigen 43 (Ag43) mediating cell aggregation, adhesion and biofilm development as the causes of...
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Processing and structure–property relationships of natural rubber/wheat bran biocomposites
PublikacjaIn this work, wheat bran was used as cellulosic filler in biocomposites based on natural rubber. The impact of wheat bran content [ranging from 10 to 50 parts per hundred rubber (phr)] on processing, structure, dynamic mechanical properties, thermal properties, physico-mechanical properties and morphology of resulting biocomposites was investigated. For better characterization of interfacial interactions between natural rubber...
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PSYCHOLOGICAL CAPITAL AND CHALLENGE APPRAISAL FOSTER THRIVING IN THE GLOBALIZED MULTICULTURAL WORKPLACE
PublikacjaThe purpose of the study was to examine the psychological resources which foster thriving in multicultural work settings of multinational corporations (MNCs) - the companies that are evident manifestation of globalization. Although globalized multicultural workplace creates specific job demands that pose unique occupational stress to individuals, some personal resources enable them to deal with these demands and to thrive. Thriving...
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Hydrochars as a bio-based adsorbent for heavy metals removal: A review of production processes, adsorption mechanisms, kinetic models, regeneration and reusability of hydrochar
PublikacjaThe spread of heavy metals throughout the ecosystem has extremely endangered human health, animals, plants, and natural resources. Hydrochar has emerged as a promising adsorbent for removing heavy metals from water and wastewater. Hydrochar, obtained from hydrothermal carbonization of biomass, owns unique physical and chemical properties that are highly potent in capturing heavy metals via surface complexation, electrostatic interactions,...
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Graphene oxide aerogels for adsorptive separation of aromatic hydrocarbons and cycloalkanes
PublikacjaEfficient separation of benzene and cyclohexane has critical importance for production of commodity chemicals, and is one of the most challenging separations in the industry. Physisorption by recyclable, porous solids has a significant potential in substituting energy-intensive azeotropic or extractive distillation methods. Reduced graphene oxide aerogels (rGOAs) are emerging materials holding great promise for connecting unique...
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Photocatalytic degradation and pollutant-oriented structure-activity analysis of carbamazepine, ibuprofen and acetaminophen over faceted TiO2
PublikacjaPhotocatalytic degradation of carbamazepine, ibuprofen, acetaminophen and phenol was studied in the presence of anatase photocatalyst, exposing three different crystal facets in the majority of {0 0 1}, {1 0 0} or {1 0 1}. It was found that octahedral anatase particles exposing {1 0 1} facets allow to achieve the best degradation and mineralization of all persistent organic pollutants. This confirms that the previous findings,...
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Removal of diphenols using pine biochar. Kinetics, equilibrium, thermodynamics, and mechanism of uptake
PublikacjaThermal pyrolysis synthesized activated biochar from the Pinus elliottii sawdust (PS) at 600° C. The obtained activated biochar (PB600) was used for the removal of three diphenols, catechol (CAT), resorcinol (RES), and hydroquinone (HYD), which are utilized mainly in different industries. The PB600 was characterized by several analytical techniques. The BET surface area of 1473 m2.g−1 and a total pore volume of 0.707 cm3 g−1 was...
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Magnetic deep eutectic solvents as efficient media for extraction of furfural and 5-hydroxymethylfurfural from aqueous samples
PublikacjaThe extraction of furfural (FF) and 5-hydroxymethylfurfural (HMF) from hydrolysates is currently one of the main challenges in bio-refinery. In this work, the separation of FF and HMF from the aqueous phase was carried out using a new type of green solvents – Magnetic Deep Eutectic Solvents (MDES). A conductor-like screening model for realistic solvents (COSMO-RS) was used for the preselection of 400 MDES. MDES which exhibit the...
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Engineering boron and nitrogen codoped carbon nanoarchitectures to tailor molecularly imprinted polymers for PFOS determination
PublikacjaPer- and polyfluoroalkyl substances (PFAS) have gained significant attention as emerging contaminants due to their persistence, abundance, and adverse health effects. Consequently, the urgent need for ubiquitous and effective sensors capable of detecting and quantifying PFAS in complex environmental samples has become a priority. In this study, we present the development of an ultrasensitive molecularly imprinted polymer (MIP)...
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Shaking table experimental study on pounding between adjacent structures founded on different soil types
PublikacjaThe aim of this study is to extensively investigate the effect of the soil type on the response of colliding structures based on shaking table experimental tests. Two single-storey models of steel buildings with different dynamic parameters were considered in this study. Three pounding scenarios were taken into account by applying different seismic gaps (0.5 cm, 1 cm and 1.5 cm as well as the no pounding case). First, the effect...
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Removal of phenolic inhibitor compounds from hydrolysates and post-fermentation broths by using a Hydrophobic Magnetic Deep Eutectic Solvent
PublikacjaHydroxymethylfurfural (HMF), furfural (FF), hydroquinone (HQ), and vanillin (VAN) are among the main inhibitors generated during most of biomass pre-treatments prior to fermentation processes. They are recognized as toxic to several fermentative microorganisms and therefore cause a decrease in biohydrogen or biofuel production (after hydrolysis). Moreover, if they are released into aqueous solutions (after fermentation), they can...
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Nanofiltration-Assisted Concentration Processes of Phenolic Fractions and Carotenoids from Natural Food Matrices
PublikacjaIn new food formulations, carotenoids and phenolic compounds are likely to be the most sought after food ingredients according to their bioactivity, nutraceutical, nutritional value, and compatibility properties once incorporated into food formulations. Such solutes are naturally present in many plant-based sources, and some portions are directly consumed when enriching food products and formulations; however, some portions, which...
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Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory
PublikacjaWe present a method for computing excitation energies for molecules in solvent, based on the combination of a minimal parameter implicit solvent model and the equation-of-motion coupled-cluster singles and doubles method (EOM-CCSD). In this method, the solvent medium is represented by a smoothly varying dielectric function, constructed directly from the quantum mechanical electronic density using only two tunable parameters. The...
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Copper(I) iodide ribbons coordinated with thiourea derivatives
PublikacjaTwo products of the reactions of CuI with 1-benzoyl-3-(4-bromophenyl)thiourea and with 1-benzoyl-3-(2-iodophenyl)thiourea have been obtained and characterized, namely poly[[[1-benzoyl-3-(4-bromophenyl)thiourea-κS]-µ3-iodidocopper(I)] acetone hemisolvate], {[CuI(C₁₄H₁₁BrN₂OS)]‧0.5C₃H₆O}ₙ, and poly-[µ₄-iodido-µ₃-iodido-[N-(benzo[d]thiazol-2-yl)benzamide-κN]dicopper(I)], [Cu₂I₂(C₁₄H₁₀N₂OS)]ₙ. Their structures, determined by single-crystal...
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A comparison of structural and luminescence properties of lead(II) coordination polymers with isomeric thiophenecarboxylate ligands
PublikacjaTwo new lead(II) coordination polymers with isomeric thiophenecarboxylates, namely [Pb(2tpCOO)2]n (1) and [Pb(3tpCOO)2(H2O)]n (2) (2tpCOO− = thiophene-2-carboxylate, 3tpCOO− = thiophene-3-carboxylate), were synthesized and characterized. Single crystal X-ray crystallography revealed a distorted pentagonal pyramidal geometry {PbO6} around Pb in 1 and a distorted dodecahedral geometry {PbO8} in 2. The distortion derived from the...
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Implementation of Solute Transport in the Vadose Zone into the “HYDRUS Package for MODFLOW”
PublikacjaThe “HYDRUS package for MODFLOW” is an existing MODFLOW package that allows MODFLOW to simultaneously evaluate transient water flow in both unsaturated and saturated zones. The package is based on incorporating parts of the HYDRUS‐1D model (to simulate unsaturated water flow in the vadose zone) into MODFLOW (to simulate saturated groundwater flow). The coupled model is effective in addressing spatially variable saturated‐unsaturated...
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Integrating Art into Places in Transition - Rose Kennedy Greenway in Boston as a Case Study
PublikacjaAmong 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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Workers, Firms and Task Heterogeneity in International Trade Analysis: An Example of Wage Effects of Trade Within GVC.
PublikacjaObjective: The main aim of this article is to present how the heterogeneity of workers, firms, and tasks can be incorporated into empirical international trade analysis. In particular, we provide an empirical example in which we aim to quantify the reliance on foreign value added (FVA) within Global Value Chains (GVC) on wages. Research Design & Methods: We estimate a Mincerian wage model augmented with a measure of foreign value...
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Synthesis and biological evaluation of fluorinated N-benzoyl and N-phenylacetoyl derivatives of 3-(4-aminophenyl)-coumarin-7-O-sulfamate as steroid sulfatase inhibitors
PublikacjaIn the present work, we report convenient methods for the synthesis of 3-(4-aminophenyl)-coumarin-7-O-sulfamate derivatives N-acylated with fluorinated analogues of benzoic or phenylacetic acid as steroid sulfatase (STS) inhibitors. The design of these potential STS inhibitors was supported by molecular modeling techniques. Additionally, computational docking methods were used to determine the binding modes of the synthesized inhibitors...
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Polyurethane porous scaffolds (PPS) for soft tissue regenerative medicine applications
PublikacjaTissue engineering requires suitable polymeric scaffolds, which act as a physical support for regenerated tissue. A promising candidate might be polyurethane (PUR) scaffold, due to the ease of the PUR properties design, which can be adjusted directly to the intended purpose. In this study, we report a successful fabrication of porous polyurethane scaffolds (PPS) using solvent casting/particulate leaching technique combined with...
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Mission impossible for cellular internalization: When porphyrin alliance with UiO-66-NH2 MOF gives the cell lines a ride
PublikacjaIs it possible to accelerate cell internalization by hybridization of nanomaterials? Herein we support the realization of using metal-organic frameworks (MOFs) with the assistance of rigid porphyrin structure (H2TMP) aimed at drug loading, drug release, relative cell viability, and targeted in vitro drug delivery. There are several MOFs, i.e., UiO-66-NH2 (125 ± 12.5 nm), UiO-66-NH2 @H2TMP (160 ± 14 nm), UiO-66-NH2 @H2TMP@DOX, and...
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Novel insights into conjugation of antitumor-active unsymmetrical bisacridine C-2028 with glutathione: characteristics of non-enzymatic and glutathione S-transferase-mediated reactions
PublikacjaUnsymmetrical bisacridines (UAs) are a novel potent class of antitumor-active therapeutics. A significant route of phase II drug metabolism is conjugation with glutathione (GSH), which can be non-enzymatic and/or catalyzed by GSH-dependent enzymes. The aim of this work was to investigate the GSH-mediated metabolic pathway of a representative UA, C 2028. GSH supplemented incubations of C-2028 with rat, but not with human, liver...
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Reverse vaccinology-based prediction of a multi-epitope SARS-CoV-2 vaccine and its tailoring to new coronavirus variants
PublikacjaThe genome feature of SARS-CoV-2 leads the virus to mutate and creates new variants of concern. Tackling viral mutations is also an important challenge for the development of a new vaccine. Accordingly, in the present study, we undertook to identify B- and T-cell epitopes with immunogenic potential for eliciting responses to SARS-CoV-2, using computational approaches and its tailoring to coronavirus variants. A total of 47 novel...
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Exploring the cocrystallization potential of urea and benzamide
PublikacjaThe cocrystallization landscape of benzamide and urea interacting with aliphatic and aromatic carboxylic acids was studied both experimentally and theoretically. Ten new cocrystals of benzamide were synthesized using an oriented samples approach via a fast dropped evaporation technique. Information about types of known bi-component cocrystals augmented with knowledge of simple binary eutectic mixtures was used for the analysis...
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Solvent influence on the crystal structures of new cadmium tri-tert -butoxysilanethiolate complexes with 1,4-bis(3-aminopropyl)piperazine: luminescence and antifungal activity
PublikacjaMonocrystals of dinuclear -1,4-bis(3-aminopropyl)piperazine-4N1,N10:N4,N40-bis[bis(tri-tert-butoxysilanethiolato-S)cadmium(II)], [Cd2(C12H27O3SSi)4(C10-H24N4)] or [Cd2{SSi(OtBu)3}4(-BAPP)], 1, and polynuclear catena-poly[[bis-(tri-tert-butoxysilanethiolato-S)cadmium(II)]--1,4-bis(3-aminopropyl)piperazine-2N10:N40], [Cd(C12H27O3SSi)2(C10H24N4)]n or [Cd{SSi(OtBu)3}2(-BAPP)]n,2, with 1,4-bis(3-aminopropyl)piperazine (BAPP)...
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Elucidating charge transfer process and enhancing electrochemical performance of laser-induced graphene via surface engineering with sustainable hydrogel membranes: An electrochemist's perspective
PublikacjaLaser-induced graphene (LIG) has emerged as a promising solvent-free strategy for producing highly porous, 3D graphene structures, particularly for electrochemical applications. However, the unique character of LIG and hydrogel membrane (HM) coated LIG requires accounting for the specific conditions of its charge transfer process. This study investigates electron transfer kinetics and the electroactive surface area of LIG electrodes,...
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Unveiling the electron-induced ionization cross sections and fragmentation mechanisms of 3,4-dihydro-2H-pyran
PublikacjaThe interactions of electrons with molecular systems under various conditions are essential to interdisciplinary research fields extending over the fundamental and applied sciences. In particular, investigating electron-induced ionization and dissociation of molecules may shed light on the radiation damage to living cells, the physicochemical processes in interstellar environments, and reaction mechanisms occurring in combustion...
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Technological vs. Non-Technological Mindsets: Learning From Mistakes, and Organizational Change Adaptability to Remote Work
PublikacjaThe permanent implementation of the change in working methods, e.g., working in the virtual space, is problematic for some employees and, as a result, for management leaders. To explore this issue deeper, this study assumes that mindset type: technological vs. non-technological, may influence the organizational adaptability to change. Moreover, the key interest of this research is how non-technological mindsets...
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Molecular Recognition in Complexes of TRF Proteins with Telomeric DNA
PublikacjaTelomeres are specialized nucleoprotein assemblies that protect the ends of linear chromosomes. In humans and many other species, telomeres consist of tandem TTAGGG repeats bound by a protein complex known as shelterin that remodels telomeric DNA into a protective loop structure and regulates telomere homeostasis. Shelterin recognizes telomeric repeats through its two major components known as Telomere Repeat-Binding Factors, TRF1...
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Thriving in multicultural workplace
PublikacjaThriving at work is defined as the psychological state that links both a sense of vitality and learning. The vitality component of thriving may be seen as positive energy, while learning enhances a sense of competence and efficacy. Thriving sheds new light on individual psychological functioning and the experience of growth in the work context. Thriving at work promotes growth through playing an active role in interaction with...
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Conserved motifs of MutL proteins
PublikacjatThe MutL protein is best known for its function in DNA mismatch repair (MMR). However, there isevidence to suggest that MutL is not only the linker connecting the functions of MutS and MutH in MMR,but that it also participates in other repair systems, such as Very Short Patch (VSP), Base Excision (BER)and Nucleotide Excision Repair (NER). This study set out to identify the most highly conserved aminoacid sequence motifs in MutL...
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Job satisfaction in the multicultural environment of multinational corporations
PublikacjaPurpose – Since prior research into the effects of multiculturalism on job satisfaction in multinational corporations (MNCs) is rather scant and inconclusive, the authors attempt to review the literature and explain why these results are inconsistent as well as propose a new model aimed at responding to these irregularities. Design/methodology/approach – In the narrative review of the prior research and the proposed model the...
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Pulsed Laser Deposition of Bismuth Vanadate Thin Films—The Effect of Oxygen Pressure on the Morphology, Composition, and Photoelectrochemical Performance
PublikacjaThin layers of bismuth vanadate were deposited using the pulsed laser deposition technique on commercially available FTO (fluorine-doped tin oxide) substrates. Films were sputtered from a sintered, monoclinic BiVO4 pellet, acting as the target, under various oxygen pressures (from 0.1 to 2 mbar), while the laser beam was perpendicular to the target surface and parallel to the FTO substrate. The oxygen pressure strongly affects...