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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
Dane BadawczeThe developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections: electronic...
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Change of exhaust gases concentration for SOFC fueled by H2 and biogas mixture at 750 C
Dane BadawczeThe dataset contains the Change of exhaust gases concentration for SOFC fueled by H2 (for 12h) and biogas mixture at 750 C (60:40 CH4:CO2). The outlet concentration of the gases from SOFC were measured using novel FTIR-based unit.
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Examination of Spectral Properties of Medicinal Plant Leaves Grown in Different Lighting Conditions Based on Mint Cultivation
PublikacjaCultivation in controlled environmental conditions can provide good quality medicinal herbs with consistent properties. A sensing system that can determine the contents of medicinal substances in plants using spectral characteristics of leaves would be a valuable tool. Viability of such sensing approach for mint had to be confirmed experimentally, as no data correlating contents of medicinal substances with spectral characteristics...
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Impact of binary mixtures of diclofenac and buthylparaben of the model organism Saccharomyces Cerevisiae (using XenoScreen YES/YAS test)
Dane BadawczeData shown in data set illustrate the results of the edorin processes of miture of diclofenac and buthylparaben on S cerevisiae is used as a model organism in the monitoring of endocrine disruptors in environmental and reference samples in Xenometrix® systems - XenoScreen®. Tested substances have bakeriosis and fungicide properties and are used in...
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IZOLACJA I IDENTYFIKACJA NATURALNYCH SUBSTANCJI BARWIĄCYCH OBECNYCH W PRÓBKACH FARB ARTYSTYCZNYCH I TKANINACH POCHODZENIA HISTORYCZNEGO
PublikacjaNatural organic dyes are group of substances that belong to various types of chemical compounds. The most commonly used in paintings and dyeing textiles were naturally occurring dyestuffs from group of anthraquinones, flavones and indigoid dyes. Identification of coloring substances present in historical artistic paints provides relevant information for a wide range of specialists dealing with works of art and in the field of conservation science....
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Recent developments in biological sample testing methods for the confirmation of gestational exposure to tobacco smoke anddrugs of abused
PublikacjaSubstance use is most prevalent in reproductive-aged people also by women during pregnancy. In national prevalence surveys among women aged 15 to 44 years, 10.8 % of women reported using alcohol during pregnancy, 17 % reported smoking during pregnancy, and 4.4 % reported abusing any illicit substances during pregnancy. Virtually all illegal drugs, such as heroin and cocaine, pose dangers to a pregnant woman. Legal substances, such...
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Dual-Activity Fluoroquinolone-Transportan 10 Conjugates offer alternative Leukemia therapy during Hematopoietic Cell Transplantation
PublikacjaHematopoietic cell transplantation (HCT) is often considered a last resort leukemia treatment, fraught with limited success due to microbial infections, a leading cause of mortality in leukemia patients. To address this critical issue, we explored a novel approach by synthesizing antileukemic agents containing antibacterial substances. This innovative strategy involves conjugating fluoroquinolone antibiotics, such as ciprofloxacin...
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The luminescence study of LiGa5(1−x)O8:5xCr3+ coumpounds
Dane BadawczeInfrared luminescent materials have evoked much attention from chemists and material scientists. Although substantial progress is made in materials design, the luminescent mechanism remains ambiguous in the complex structures, presenting major barriers to developing novel infrared luminescent materials. Herein, this study aims to deliberate a complete...
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Polymers for burn dressings and skin substitutes
PublikacjaSkin burns belong to the group of the most complex injuries due to convoluted skin structure which includes nerve cells, muscles, sweat and sebaceous glands and blood vessels. Both on the market and at the research stage, there are many different dressing and skin substitutes proposals that utilize various materials and active substances. This chapter focuses on summarizing and describing the most popular polymer-based commercial...
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Comparative Study of Taste Substance Sensing by Liquid Membrane Oscillator and Electrochemical Systems With All-Solid-State Electrodes
PublikacjaIn food industry, different types of sensors are used for characterizing and quantifying taste substances. Therefore, it is important to establish the principal advantages and disadvantages of these sensors for optimal application. In this paper, two possible systems are compared for sensing the four fundamental tastes: sour (citric acid), salty (sodium chloride), sweet (sucrose), and bitter (caffeine or quinine hydrochloride). One...
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Impact of binary mixtures of two parabens (Methylparaben and Buthylparaben) on endocrine processes of the model organism Saccharomyces Cerevisiae (using XenoScreen YES/YAS test)
Dane BadawczeData shown in data set illustrate the results of the endocrine processes of mixtures of two parabens e.i. methylparaben and buthylparaben. S cerevisiae is used as a model organism in the monitoring of endocrine disruptors in environmental and reference samples in Xenometrix® systems - XenoScreen®. Tested substances have bacteriostatic and fungicide...
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Multi-directional analysis of the maintenance of rainwater harvesting systems
Dane BadawczePresented data are the result of research activity entitled „Multi-directional analysis of the maintenance of rainwater harvesting systems” conducted as a part of MINIATURA 7 competition. The research consisted of a comprehensive assessment of the quality of rainwater collected and stored in a rooftop harvesting system and then purified using inline...
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Application of analytical procedure based on accelerated solvent extraction and ion chromatography technique for determination of thiocyanate and other inorganic ions in human placenta samples
PublikacjaExposure of a pregnant woman during pregnancy is a special case of exposure to toxic substances. Samples of placenta collected for the studies had been prepared with the technique of accelerated solvent extraction and later analyzed for the presence of thiocyanate ion and other inorganic ions, with the use of the technique of ion chromatography. The concentration of thiocyanate ion in placenta samples collected from active smokers...
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Amyloid fibril formation in the presence of water structure-affecting solutes
PublikacjaThe impact of the differently hydrated non-electrolytes (protein structure destabilizers) on the fibrillation of hen egg white lysozyme (HEWL) was investigated. Two isomeric urea derivatives i.e. butylurea (BU) and N,N,N′,N′-tetramethylurea (TMU) were chosen as a tested compounds. The obtained results show that butylurea exerts greater impact on HEWL and its fibrillation than tetramethylurea. Both substances decrease the time of...
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Iwona Nowakowska dr
OsobyAdiunkt badawczo-dydaktyczny w Instytucie Psychologii Akademii Pedagogiki Specjalnej im. Marii Grzegorzewskiej w Warszawie. Absolwentka psychologii (Uniwersytet Warszawski, 2019), doktor nauk społecznych w dyscyplinie psychologia (Akademia Pedagogiki Specjalnej im. Marii Grzegorzewskiej, 2022). Prowadziła badania w obszarach: pogranicza psychologii społecznej i klinicznej oraz społecznej i różnic indywidualnych. Obecna aktywność...
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Bioavailability of Tannins and Other Oligomeric Polyphenols: a Still to Be Studied Phenomenon
PublikacjaPurpose of Review Polyphenols are a group of plant secondary metabolites characterized with the presence ofmultiples of phenol structural units. Tannins are plant originated phenolic substances, which play an important role in plant defense system as well as have found applications in medicine, industry, and other fields of human activity. Despite these, the mechanisms of bioavailability of these substances are poorly studied and...
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The influence of reactions conditions on aggregation of dyes used in biochemistry
PublikacjaSelf-association of dyes and related substances is a very important phenomenon in many fields of applied chemistry. It is also fundamental model reaction of many kinds of molecular interactions such as the micelle formation of amphiphilic substances and the binding of small organic molecules to macromolecules. In spite of many studies concerning the dimerization equilibria of dyes and related substances, the mechanism seems not...
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MXene-based composites for capacitive deionization – The advantages, progress, and their role in desalination - A review
PublikacjaMXenes, a novel large family of 2D transition metal carbides, carbonitrides and nitrides are currently a “hot topic” in science due to their several fascinating physical and chemical properties. It follows from a rich diversity of their elemental compositions and chemical functionalities. MXenes can form composites with many substances, including polymers or metal oxides, which allows to effective “tune” MXene characteristics to...
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Impact of binary mixtures of Irgasan (triclosan) and two parabens on endocrine processes of the model organism Saccharomyces Cerevisiae (using XenoScreen YES/YAS test)
Dane BadawczeData shown in data set illustrate the results of the edorin processes of the Irgasan (triclosan) mixture with two parabens e.i. methylparaben and buthylparaben. S cerevisiae is used as a model organism in the monitoring of endocrine disruptors in environmental and reference samples in Xenometrix® systems - XenoScreen®. Tested substances have bakeriosis...
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Problematyka dotycząca zapewnienia fotostabilności substancji leczniczych w postaciach leku
PublikacjaUV and visible radiation may influence on the stability of some active pharmaceutical ingredients and in a consequence destabilizes such medicinal products, causes changesin its physicochemical properties also with negative pharmacological and sometimes even toxic effects. For this reason it is important to conduct the routine testing photostability. The knowledge of chemistry and technology as well as some methods of...
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Response of a fiber-optic Fabry-Pérot interferometer to refractive index and absorption changes – modelling and experiments
PublikacjaThis paper describes how the refractive index and the absorption of investigated substances change the spectrum of the optical radiation at the output of the fiber-optic Fabry-Pérot interferometer. The modeling of the operation of the interferometer takes into account not only the spectra of the refractive index and the absorption of the medium that is inside the cavity, but also spectra of the refractive indices of the core and...
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Technologies for deodorization of malodorous gases
PublikacjaThere is an increasing number of citizens’complaints about odor nuisance due to production or service activity. High socialawareness imposes pressure on entrepreneurs and service providers forcing them to undertake effective steps aimed at minimi-zation of the effects of their activity, also with respect to emission of malodorous substances. The article presents informationabout various technologies used for gas deodorization....
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Correlation between chemical composition and the presence of selected groups of bacteria in freshwater samples collected from Isfjorden and Billefjorde
PublikacjaThe average concentrations of pollutants in the arctic water, snow and the atmosphere are much lower than those observed in the temperate climate. Specific conditions occurring in the polar regions have apotential to accumulate the pollutants transported from other parts of the world. In this study, attempts were made to find a correlation between selected chemical components and the bacterial population. The analysis involved...
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SEM micrographs of diamond-phase (sp3-C) rich boron-doped carbon nanowalls (sp2-C)
Dane BadawczeThis dataset contains the Scanning Electron Microscopy (SEM) micrographs taken for rich boron-doped carbon nanowalls structures, with different boron addition during the synthesis process and different CVD synthesis duration. The [B]/[C] ratios in the plasma were set to 0k, 1.2k, 2k and 5k ppm. The time of growth was ranging between 4 and 9 hours. This...
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A new Thermus sp. class-IIS enzyme subfamily: isolation of a ''twin'' endo nuclease TspDTI with a novel specificity 5´-ATGAA(N11/9)-3´, related to TspGWI, Taqll and Tth111II. 5´-ATGAA(N11/9)-3´, spokrewnionej z TspGWI, TaqII i Tth111II.
PublikacjaOdkryto i scharakteryzowano nową subrodzinę enzymów klasy IIS z Thermus sp.
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Impact of binary mixtures of triclosan and methylparaben on endocrine processes of the model organism Saccharomyces Cerevisiae (using XenoScreen YES/YAS test) - with controls
Dane BadawczeData shown in data set illustrate the results of the endocrine processes of mixtures of triclosan and methylparaben with controls for YES agonsit, YES antagonist, YAS agonist and YAS antagonist. S cerevisiae is used as a model organism in the monitoring of endocrine disruptors in environmental and reference samples in Xenometrix® systems - XenoScreen®....
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Molecular transformation of dissolved organic matter in manganese ore-mediated constructed wetlands for fresh leachate treatment
PublikacjaThe organic matter (OM) and nitrogen in Fresh leachate (FL) from waste compression sites pose environmental and health risks. Even though the constructed wetland (CW) can efficiently remove these pollutants, the molecular-level transformations of dissolved OM (DOM) in FL remain uncertain. This study reports the molecular dynamics of DOM and nitrogen removal during FL treatment in CWs. Two lab-scale vertical-flow CW systems were...
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Prenatal exposure to substance of abuse: A worldwide problem
PublikacjaSubstance abuse during pregnancy is an important public health issue affecting the mother and the growing infant. Preterm labor, miscarriage, abruption and postpartum hemorrhage are obstetric complications which have been associated with women who are dependent on abused substances. Moreover, women are also at an increased risk of medical problems such as poor nutrition, anemia, urinary tract infections as well as sexually transmitted...
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Seminarium Centrum Materiałów Przyszłości
WydarzeniaCentrum Materiałów Przyszłości zaprasza wszystkich zainteresowanych tematyką badań materiałowych na pierwsze seminarium w dniu 14 lipca.
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Evaluation of antimicrobial activities of powdered cuttlebone against Klebsiella oxytoca, Staphylococcus aureus, and Aspergillus flavus
PublikacjaBackground: The presence of medicines in the environment is considered as a serious threat to the human health. The entrance of these substances into the water sources causes soil pollution, which eventually leads to the environmental pollution and it creates some problems for the public health. Also, increasing antibiotic resistant bacteria has attracted the attention of researchers to the use of natural resources such as marine...
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The exposure to UV filters: Prevalence, effects, possible molecular mechanisms of action and interactions within mixtures
PublikacjaSubstances that can absorb sunlight and harmful UV radiation such as organic UV filters are widely used in cosmetics and other personal care products. Since humans use a wide variety of chemicals for multiple purposes it is common for UV filters to co-occur with other substances either in human originating specimens or in the environment. There is increasing interest in understanding such co-occurrence in form of potential synergy, antagonist,...
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Determination of thiocyanate as a biomarker of tobacco smoke constituents in selected biological materials of human origin
Publikacjan order to protect human health, it is necessary to biomonitor toxic substances originating from tobacco smoke in biological materials sampled from persons with different exposures to tobacco smoke constituents. Thiocyanate anion is a biomarker of exposure to tobacco smoke components which is characterized by a relatively long half‐life in the human body, i.e. 6 days. In this work, we present the results of thiocyanate determinations...
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The effect of adding a standard on the result of determination of polychlorinated biphenyls in bottom sediment samples
PublikacjaBottom sediments are a very important component of aquatic ecosystems. The sediment matrix is highly diverse and heterogeneous; in consequence, compounds entering the aquatic environment from different sources are considerably enriched at its surface. Bottom sediments are regarded as natural sorbents, since they accumulate many harmful substances, such as heavy metals and stable organic contaminants.Extraction is a key stage in...
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Pomiar naprężeń własnych metodą Barkhausena za pomocą sondy z wirującym polem magnetycznym
PublikacjaW pracy przedstawiono nowy sposób pomiaru naprężeń własnych w elementach konstrukcji z wykorzystaniem polowego efektu Barkhausena. Informację o stanie naprężeń uzyskano z analizy rozkładu kątowego natężenia efektu Barkhausena zmierzonego w sposób automatyczny poprzez sondę z wirującym polem magnetycznym. Przedstawiono zasadę działania i opis układu pomiarowego oraz przykłady wykorzystania tej metody w ocenie stanu naprężenia w...
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MECONIUM SAMPLES USED TO ASSESS INFANT EXPOSURE TO THE COMPONENTS OF ETS DURING PREGNANCY
PublikacjaThe aim of the study was to use meconium samples to assess fetal exposure to compounds present in environmental tobacco smoke (ETS). Material and Methods: In order to assess fetal exposure to toxic tobacco smoke compounds, samples of meconium from the offspring of women with different levels of tobacco smoke exposure, and the samples of saliva from the mothers were analyzed. Thiocyanate ion as a biomarker of tobacco smoke exposure,...
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Application of advanced spectroscopic methods in the assessment of the leachability degree of hazardous elements from the matrix of cellular concretea
PublikacjaDue to its structure, autoclaved cellular concrete exhibits good insulating properties with relatively high compressive strength values. It is increasingly used in construction because of its economic attractiveness. Autoclaved cellular concrete is mainly used in interior structure layers, and therefore its potential exposure to heavy metal leaching from the matrix may be related to the presence of a high pH medium from other materials...
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Weldability of Underwater Wet-Welded HSLA Steel: Effects of Electrode Hydrophobic Coatings
PublikacjaThe paper presents the effects of waterproof coatings use to cover electrodes on the weldability of high-strength, low-alloy (HSLA) steel in water. With the aim of improving the weldability of S460N HSLA steel in water, modifications of welding filler material were chosen. The surfaces of electrodes were covered by different hydrophobic substances. The aim of the controlled thermal severity (CTS) test was to check the influence...
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SELECTED PROBLEMS OF MACHINE DYNAMICS (2024)
Kursy OnlineThe course is devoted towards lectures assocuated with the novel issues of machine and structures dynamics. The following lectures will be given during the SPMD course: - introduction to selected problems of machine dynamics, - definition of the machine and structure working environment, - internal and external loads on machines and structures, - dynamics of machines and structures, - strength of machines and structures, - special...
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Determination of Changes in Viscosity of Hydrogel Depending on Shear Rates
PublikacjaThe datasets entitled Determination of changes in viscosity of hydrogel depending on shear rate contain the results of viscosity measurements using a Brookfield viscometer, with different kinds of spindles and shear rates. The data allowed the used hydrogel preparations to be characterised and their functional parameters, as substances modifying the rheology of thickeners and determining the effect of shear rate on the viscosity...
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Sławomir Milewski prof. dr hab. inż.
OsobySławomir Milewski, urodzony w 1955 r. w Pucku (woj. pomorskie), ukończył w 1979 r. studia magisterskie na kierunku Chemia, w specjalności Chemia i Technologia Organiczna, na Wydziale Chemicznym PG. Po ukończeniu Studium Doktoranckiego w 1984 r., został zatrudniony na macierzystym wydziale w Katedrze Technologii Leków i Biochemii, początkowo na stanowisku naukowo-technicznym, a od r. 1986 jako nauczyciel akademicki. W 1985 r. uzyskał...
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Chemistry of the phosphinophosphinidene tBu2P-P, a novel ă-electron ligand.Appl. Organomet. Chem. [online]**2003 vol. 17 [6 December 2002] s. 28-35, 10 rys. bibliogr. 53 poz. Dostępny w Internecie www.interscience.wiley.com Chemia fosfinofosfinidenu tBu2P-P, nowego liganda ă-elektronowego.
PublikacjaFosfanofosfiniden tBu2P-P w kompleksach z metalami przejściowymi jest z re-guły kompleksowany na sposób hapta-2 i przyjmuje geometrię 1,1-ditertbutyl-difosfenu. W reakcjach z cyklicznymi olefinami związek ten wykazuje właści-wości elektrofilowego singletowego karbenu.
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Aggregation of imidazoacridinones - spectroscopic and microcalorimetric approach
PublikacjaImidazoacridinones (IA) belong to a group of polycyclic heteroaromatic antitumor compounds. IA create the aggregated form in water solution. Self-association of substances is a very important phenomenon in many fields of applied chemistry. It is also fundamental model reaction of many kinds of molecular interactions such as the micelle formation of amphiphilic substances and the binding of small organic molecules to macromolecules....
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Agnieszka Pladzyk dr hab. inż.
OsobyAgnieszka Pladzyk (ur. w Piszu) jest chemikiem, pracownikiem Katedry Chemii Nieorganicznej na Wydziale Chemicznym PG, gdzie zajmuje się projektowaniem, syntezą nowych samoorganizujących się jedno- i wielordzeniowych układów opartych na metalach przejściowych i związkach krzemosiarkowych. Badania te nakierowane są na poszukiwanie nowych prekursorów materiałów funkcjonalnych o właściwościach magnetycznych, luminescencyjnych i katalitycznych. W...
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The luminescence study of Sr0.98Li2.5 + zAl1.5 – zO3 + 2zN1 – 2z:0.02Eu coumpounds.
Dane BadawczeEu2+-doped UCr4C4-type oxynitride phosphors are emerging innovative materials to replace oxide and nitride phosphors for high-end light-emitting devices. A series of Sr0.98Li2.5 + zAl1.5 – zO3 + 2zN1 – 2z:0.02Eu phosphors were synthesized by collaborators from the National Taiwan University by precursor engineering, and these products showed an unexpected...
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The luminescence study of Sr2−xSrxPN3:Eu2+ nitridophosphate.
Dane BadawczeIn this work, a series of Ca2−xSrxPN3:Eu2+ nitridophosphate phosphors through a solid-solution strategy involving a hot isostatic press was developed by collaborators from National Taiwan University. Unexpected dual emissions in the red and infrared regions are observed, different from previous research results. The unique change in red and near-infrared...
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Simulation of perovskite-based CuI/CH3NH3PbI3/TiO2 solar cell performance
Dane BadawczeThe presented data set is part of the theoretical research on novel thin-layer lead-halide perovskite solar cells with different inorganic transparent conductive oxides used as charge transport layers. In this study CuI/CH3NH3PbI3/TiO2 model structure (Model 1) was investigated by the use of the SCAPS-1D simulation method (https://scaps.elis.ugent.be/).
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Simulation of perovskite-based CuI/CH3NH3PbI3/SnO2 solar cell performance
Dane BadawczeThe presented data set is part of the theoretical research on novel thin-layer lead-halide perovskite solar cells with different inorganic transparent conductive oxides used as charge transport layers. In this study CuI/CH3NH3PbI3/SnO2 model structure (Model 2) was investigated by the use of the SCAPS-1D simulation method (https://scaps.elis.ugent.be/).
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Simulation of perovskite-based CuI/CH3NH3PbI3/ZnO solar cell performance
Dane BadawczeThe presented data set is part of the theoretical research on novel thin-layer lead-halide perovskite solar cells with different inorganic transparent conductive oxides used as charge transport layers. In this study CuI/CH3NH3PbI3/ZnO model structure (Model 3) was investigated by the use of the SCAPS-1D simulation method (https://scaps.elis.ugent.be/).
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Anthra[1,2-d][1,2,3]triazine-4,7,12(3H)-triones as a New Class of Antistaphylococcal Agents: Synthesis and Biological Evaluation
PublikacjaThe development and spread of resistance of human pathogenic bacteria to the action of commonly used antibacterial drugs is one of the key problems in modern medicine. One of the especially dangerous and easily developing antibiotic resistant bacterial species is Staphylococcus aureus. Anthra[1,2-d][1,2,3]triazine-4,7,12(3H)-triones 22–38 have been developed as novel effective antistaphylococcal agents. These compounds have been...
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Gracjana Klein-Raina dr hab.
Osoby