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Search results for: molecular logic gates
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In silico assessment and sonochemical synthesis of 2-alkynyl 3-chloropyrazines as prospective ligands for SARS-CoV-2
PublicationThe recent global pandemic caused by COVID-19 has triggered an intense effort worldwide towards the development of an effective cure for this disease. In our effort we have explored the 2-alkynyl substituted 3-chloropyrazine framework as a potential template for the design of molecules for this purpose. Our strategy was supported by the in silico studies of representative compounds to assess their binding affinities via docking...
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Chronic Rhinosinusitis—Microbiological Etiology, Potential Genetic Markers, and Diagnosis
PublicationChronic rhinosinusitis (CRS) is a significant public health problem. Bacterial colonization and impaired mucociliary clearance play a significant role in the inflammatory process. Several inflammatory pathways and host defense elements are altered in CRS, which may contribute to observed differences in the microbiome. To date, researching CRS has been difficult due to limited access to the studied tissue and a lack of available...
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International French Speaking Conference on Logic and Constraint Programming
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International Symposium on Logic-based Program Synthesis and Transformation
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International Conference on Logic Programming and Non-monotonic Reasoning
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Gracjana Klein-Raina dr hab.
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Closer look into the structures of tetrabutylammonium bromide–glycerol-based deep eutectic solvents and their mixtures with water
PublicationIn recent years, deep eutectic solvents (DES) and it’s mixture with water have become more and more attention as green solvents used in chemistry. However, there are only a few theoretical studies on the mechanisms of pure DES and DES-water complex formation. Therefore, the structural properties of tetrabutylammonium bromide–glycerol-based deep eutectic solvents and their mixtures with water have been investigated by means of Molecular...
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Dual-Activity Fluoroquinolone-Transportan 10 Conjugates offer alternative Leukemia therapy during Hematopoietic Cell Transplantation
PublicationHematopoietic 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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Comparative analysis of different numerical models of a steel radial gate
PublicationHydrotechnical structures are important components in water management system and general flooding safety. Their reliability should be ensured since potential damage might lead to catastrophic consequences. Weir gates are considered to be highly vulnerable elements of each hydro power plant, with regard to its dynamic resistance. The aim of the paper is to compare different numerical models and their influence on the results of...
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Effect of osmolytes of different type on DNA behavior in aqueous solution. Experimental and theoretical studies
PublicationOsmolytes, the small organic molecules accumulated in cells under environmental stress, can modulate the stability of biopolymers such as proteins and DNA. In spite of many years of research, there is no established molecular mechanism of the influence of osmolytes on DNA structure. Here, we used two model osmolytes that denature (urea) or stabilize (trimethylglycine, TMG) proteins to study their effect on DNA in aqueous solutions...
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Anna Toruńska-Sitarz
PeopleAnna Toruńska-Sitarz, Msc in Oceanography, PhD in Earth Sciences. She is a cyanobacteriologist and academic teacher, working in the Division of Marine Biotechnology, University of Gdańsk. Her main scientific interests concern antibacterial compounds from marine organisms, regulation of cyanometabolites production in cyanobacteria and cyanobacterial molecular diversity. Further information
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Research of hydrotronic variable displacement radial piston pump with electro -pneumatic control
PublicationThe paper presents the developed new electro-pneumatic control (pneumotronic) system for hydraulic fixed-displacement radial piston pump. Hydraulic fixed-displacement radial piston pump equipped with the proposed control system changes into hydrotronic variable-displacement radial piston pump. Pump flow rate control is realized by means of programmable logic controller, electro-pneumatic valves, pneumatic cylinders and a sensor.
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Semantic Driven Table Understanding in Born-Digital Documents
PublicationThis paper presents a new approach to table understanding, suitable for born-digital PDF documents. Advance beyond the current state of the art in table understanding is provided by the proposed reverse MVC method, which takes advantage of only partial logic structure loss (degradation) in born-digital PDF documents, as opposed to unrecoverable loss (deterioration) taking place in scan based PDF documents.
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(4-(Bis(4-Fluorophenyl)Methyl)Piperazin-1-yl)(Cyclohexyl)Methanone Hydrochloride (LDK1229): A New Cannabinoid CB1 Receptor Inverse Agonist from the Class of Benzhydryl Piperazine Analogs
PublicationSome inverse agonists of cannabinoid receptor type 1 (CB1) have been demonstrated to be anorectic antiobesity drug candidates. However, the first generation of CB1 inverse agonists, represented by rimonabant (SR141716A), otenabant, and taranabant, are centrally active, with a high level of psychiatric side effects. Hence, the discovery of CB1 inverse agonists with a chemical scaffold distinct from these holds promise for developing...
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Structural, physicochemical and anticancer study of Zn complexes with pyridyl-based thiazolyl-hydrazones
PublicationThiazolyl-hydrazones (THs) exhibit a wide spectrum of biological activity that can be enhanced by complexation with various metal ions. Zn(II) complexes with α-pyridine-1,3-TH ligands may represent an alternative to the standard platinum-based chemotherapeutics. In addition, they show photoluminescence properties and thus can be regarded as multifunctional materials. In this study, we synthesized and characterized three neutral...
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Theoretical calculation of the physico-chemical properties of 1-butyl-4-methylpyridinium based ionic liquids
PublicationACCEPTED MAIonic liquids (ILs) have attracted much attention for their unique physicochemical properties, which can be designed as needed by altering the ion combinations. Besides experimental work, numerous computational studies have been concerned with prediction of physical properties of ILs. The results of molecular dynamics simulations of ILs depend strongly on the proper force field parameterization. Classical force fields...
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Genetic and Epigenetic Aspects of Atopic Dermatitis
PublicationAtopic dermatitis is a heterogeneous disease, in which the pathogenesis is associated with mutations in genes encoding epidermal structural proteins, barrier enzymes, and their inhibitors; the role of genes regulating innate and adaptive immune responses and environmental factors inducing the disease is also noted. Recent studies point to the key role of epigenetic changes in the development of the disease. Epigenetic modifications...
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Hydration of Simple Model Peptides in Aqueous Osmolyte Solutions
PublicationThe biology and chemistry of proteins and peptides are inextricably linked with water as the solvent. The reason for the high stability of some proteins or uncontrolled aggregation of others may be hidden in the properties of their hydration water. In this study, we investigated the effect of stabilizing osmolyte–TMAO (trimethylamine N-oxide) and destabilizing osmolyte–urea on hydration shells of two short peptides, NAGMA (N-acetyl-glycine-methylamide)...
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Investigation of rotational state-changing collisions of C2N− ions with helium
PublicationThe cross sections for rotational inelastic collisions between atoms and a molecular anion can be very large, if the anion has a dipole moment. This makes molecular anions very efficient in cooling atomic gases. We address rotational inelastic collisions of Helium atoms with the molecular anion C2N–. Here we present preliminary calculations of the potential energy surface.
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Novel molecules containing structural features of NSAIDs and 1,2,3-triazole ring: Design, synthesis and evaluation as potential cytotoxic agents
PublicationFor the first time the template containing structural features of more than one NSAIDs and the 1,2,3-triazole ring was explored for the identification of potential cytotoxic agents. These new and complex molecules were predicted to be effective inhibitors of PDE4B by molecular modelling studies in silico. The multi-step synthesis of these compounds were carried out starting from the well-known drug nimesulide and involved the use...
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DMSO hydration redefined: Unraveling the hydrophobic hydration of solutes with a mixed hydrophilic–hydrophobic characteristic
PublicationHydrophobic 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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Programmable Input Mode Instrumentation Amplifier Using Multiple Output Current Conveyors
PublicationIn this paper a programmable input mode instrumentation amplifier (IA) utilising second generation, multiple output current conveyors and transmission gates is presented. Its main advantage is the ability to choose a voltage or current mode of inputs by setting the voltage of two configuration nodes. The presented IA is prepared as an integrated circuit block to be used alone or as a sub-block in a microcontroller or in a field...
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Novel 2-(2-arylmethylthio-4-chloro-5-methylbenzenesulfonyl)-1-(1,3,5-triazin-2-ylamino)guanidine derivatives: Inhibition of human carbonic anhydrase cytosolic isozymes I and II and the transmembrane tumor-associated isozymes IX and XII, anticancer activity, and molecular modeling studies
PublicationA series of novel 2-(2-arylmethylthio-4-chloro-5-methylbenzenesulfonyl)-1-(6-substituted-4-chloro-1,3,5-triazin-2-ylamino)guanidine derivatives 9–20 have been synthesized by substitution of chlorine atom at the 1,3,5-triazine ring in compounds 5–8 with 3- or 4-aminobenzenesulfonamide and 4-(aminomethyl)benzenesulfonamide hydrochloride. All the synthesized compounds were evaluated for their inhibitory activity toward hCA I, II,...
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Ionization and ionic fragmentation of tetrahydrofuran molecules by electron collisions
PublicationElectron impact ionization and ionic fragmentation of tetrahydrofuran molecules in the gas phase were studied in the energy range from ionization threshold up to 150 eV using the technique of mass spectrometry. The cation mass spectra, ionization and ionic fragmentation efficiencies were measured over this energy range. Well-resolved mass peaks were detected in the mass range 10-72 amu and assigned to corresponding ionic molecular...
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Modelling Evolution of Knowledge-Based Information Technology Organization: The Concept and Perspective
PublicationIncreasing pressure on improving the efficiency of companies' operations leads to transformation of their Information Technology (IT) organizations from technology-oriented to service-oriented, based on the Information Technology Infrastructure Library (ITIL) model. The evolution of these IT organizations can be supported by the knowledge-based systems centered on the rules determined through agregation and refinement of existing...
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Zaangażowanie konsumenta w usługach w ujęciu logiki dominacji usługowej
PublicationW odniesieniu do opracowanego modelu koncepcyjnego integrującego teorie zaangażowania klienta (ang. CE) i logiki dominacji usług (ang. S-D logic) zrealizowano badanie ilościowe wśród konsumentów usług. Wyniki badania pozwoliły na weryfikację założeń teoretycznych i potwierdzenie słuszności zakładanych powiązań między zmiennymi modelu. Wykorzystując konfirmacyjną analizę czynnikową (ang. CFA), potwierdzono strukturę czynnikową badanej...
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Ontology-Aided Software Engineering
PublicationThis thesis is located between the fields of research on Artificial Intelligence (AI), Knowledge Representation and Reasoning (KRR), Computer-Aided Software Engineering (CASE) and Model Driven Engineering (MDE). The modern offspring of KRR - Description Logic (DL) [Baad03] is considered here as a formalization of the software engineering Methods & Tools. The bridge between the world of formal specification (governed by the mathematics)...
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ERCIM Annual Workshop on Constraint Solving and Constraint Logic Programming
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Removal of diphenols using pine biochar. Kinetics, equilibrium, thermodynamics, and mechanism of uptake
PublicationThermal 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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Two bacterial small heat shock proteins, IbpA and IbpB, form a functional heterodimer
PublicationSmall heat shock proteins (sHsps) are a conserved class of ATP-independent chaperones which in stress conditions bind to unfolded protein substrates and prevent their irreversible aggregation. Substrates trapped in sHsps-containing aggregates are efficiently refolded into native structures by ATP-dependent Hsp70 and Hsp100 chaperones. Most γ-proteobacteria possess a single sHsp (IbpA), while in a subset of Enterobacterales, as...
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Fuzzy Methods and Models for a Team-Building Process
PublicationThis chapter contains an introduction to fuzzy-logic model-based approaches for a team-building process. Such appraches allow extending typical recruiting practice and selection processes to enable a wider and more precise assessment of a new team and/or existing team members, taking into account both their hard and soft skills. Moreover, as effectiveness of teams depends on the interpersonal skills and emotional intelligence...
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Evaluation of the Macro- and Micro-Economic Factors Affecting the Financial Energy of Households
PublicationThis paper is an evaluation of the common macro-economic, micro-economic, and social factors affecting households’ financial situations. Moreover, the author’s objective was to develop a fuzzy logic model for forecasting fluctuations in the number of nonperforming consumer loans in a country using the example of Poland. This study represents one of the first attempts in the global literature to develop such a forecasting model...
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Flock behavior and control
PublicationIn this paper we present the results of the Flock Behaviour and Control workshop cluster during “Shapes of Logic Conference 2015”. During the event, students got familiar with the techniques of both visual and sound real-time data processing. The second topic presented for students was behaviourbased approach of design process, mainly based on the mathematical rules set up by Craig Raynolds on the swarm behaviour. The aim of the...
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Green TPUs from Prepolymer Mixtures Designed by Controlling the Chemical Structure of Flexible Segments
PublicationThis study concerns green thermoplastic polyurethanes (TPU) obtained by controlling the chemical structure of flexible segments. Two types of bio-based polyether polyols—poly(trimethylene glycol)s—with average molecular weights ca. 1000 and 2700 Da were used (PO3G1000 and PO3G2700, respectively). TPUs were prepared via a two-step method. Hard segments consisted of 4,4?- diphenylmethane diisocyanates and the bio-based 1,4-butanodiol...
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Analysis of Reconstituted Tripartite Complex Supports Avidity-based Recruitment of Hsp70 by Substrate Bound J-domain Protein
PublicationHsp70 are ubiquitous, versatile molecular chaperones that cyclically interact with substrate protein(s). The initial step requires synergistic interaction of a substrate and a J-domain protein (JDP) cochaperone, via its J-domain, with Hsp70 to stimulate hydrolysis of its bound ATP. This hydrolysis drives conformational changes in Hsp70 that stabilize substrate binding. However, because of the transient nature of substrate and JDP...
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Enzymatic cross-linking of β-lactoglobulin in solution and at air–water interface: Structural constraints
PublicationEffective and controlled use of cross-linking enzymes in structure engineering of food systems depends on characterization of the favorable conditions for enzyme-substrate complex and the limiting factors for the desired modification. In this respect, we analyzed the susceptibility of bovine β-lactoglobulin (BLG) to enzymatic cross-linking by Trichoderma reesei tyrosinase (TrTyr) and transglutaminase (TG). Changes in BLG molecular...
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The Effect of Conjugation with Octaarginine, a Cell-Penetrating Peptide on Antifungal Activity of Imidazoacridinone Derivative
PublicationAcridine cell-penetrating peptide conjugates are an extremely important family of compounds in antitumor chemotherapy. These conjugates are not so widely analysed in antimicrobial therapy, although bioactive peptides could be used as nanocarriers to smuggle antimicrobial compounds. An octaarginine conjugate of an imidazoacridinone derivative (Compound 1-R8) synthetized by us exhibited high antifungal activity against reference...
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The Interaction of Heptakis (2,6-di-O-Methyl)-β-Cyclodextrin with Mianserin Hydrochloride and Its Influence on the Drug Toxicity
PublicationOne tetracyclic antidepressant, mianserin hydrochloride (MIA), has quite significant side effects on a patients’ health. Cyclodextrins, which are most commonly used to reduce the undesirable features of contained drugs within their hydrophobic interior, also have the potential to alter the toxic behavior of the drug. The present paper contains investigations and the characteristics of interaction mechanisms for MIA and the heptakis...
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Computational methods for calculation of binding free energy for ligand-receptor complexes
PublicationAccurate description of the molecular complexes energetic influence is required for understanding of many biological functions carried out by proteins. Therefore, estimation of binding free energy for ligand-receptor complexes is of highest importance for structure-based ligand design and drug discovery approaches.Experimental methods of determination of difference in Gibbs'es free energy have many limitations. Thus, computational...
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Computational intelligence methods in production management
PublicationThis chapter presents a survey of selected computational intelligence methods used in production management. This group of methods includes, among others, approaches based on the artificial neural networks, the evolutionary algorithms, the fuzzy logic systems and the particle swarm optimization mechanisms. From the abovementioned methods particularly noteworthy are the evolutionary and the particle swarm algorithms, which are successfully...
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Critical Remarks on Landauer’s principle of erasure– dissipation: Including notes on Maxwell demons and Szilard engines
PublicationWe briefly address Landauer’s Principle and some related issues in thermal demons. We show that an error-free Turing computer works in the zero-entropy limit, which proves Landauer’s derivation incorrect. To have a physical logic gate, memory or information-engine, a few essential components necessary for the operation of these devices are often neglected, such as various aspects of control, damping and the fluctuation–dissipation...
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Pomiary interkonektów typu RLC na pakietach elektronicznych z wykorzystaniem magistrali mieszanej sygnałowo IEEE 1149.4
PublicationPrzedstawiono wyniki badań nad wykorzystaniem magistrali testującej mieszanej sygnałowo zgodnej ze standardem IEEE 1149.4 do pomiarów interkonektów typu RLC na pakietach układów elektronicznych. Do badań użyto pierwszych komercyjnych układów scalonych STA400 wyposażonych w magistralę, opracowanych w firmie National Semoconductor i Logic Vision. Pomiary przeprowadzano metodami proponowanymi w normie IEEE 1149.4 oraz nowoopracowanymi...
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Music Recommendation Based on Multidimensional Description and Similarity Measures . Rekomendacja muzyki na podstawie wielowymiarowego wektora cech i miar podobieństwa
PublicationThis study aims to create an algorithm for assessing the degree to which songs belong to genres defined a priori. Such an algorithm is not aimed at providing unambiguous classification-labelling of songs, but at producing a multidimensional description encompassing all of the defined genres. The algorithm utilized data derived from the most relevant examples belonging to a particular genre of music. For this condition to be met,...
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ANFIS-Based NPC Population Control in Video Games
PublicationModern computer games aim at providing rich, vivid worlds. The aim is to encourage the player to explore and interact with the in-game world. To describe the complex relations between in-game NPCs and their surrounding fuzzy logic is used. The paper presents ANFIS based population control in the video game. We present an approach allowing stabilizing the number of NPCs in-game by providing a certain amount of food to the environment....
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Multicopy Suppressor Analysis of Strains Lacking Cytoplasmic Peptidyl-Prolyl cis/trans Isomerases Identifies Three New PPIase Activities in Escherichia coli That Includes the DksA Transcription Factor
PublicationConsistent with a role in catalyzing rate-limiting step of protein folding, removal of genes encoding cytoplasmic protein folding catalysts belonging to the family of peptidyl-prolyl cis/trans isomerases (PPIs) in Escherichia coli confers conditional lethality. To address the molecular basis of the essentiality of PPIs, a multicopy suppressor approach revealed that overexpression of genes encoding chaperones (DnaK/J and GroL/S),...
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Relationship between Telomere Length, TERT Genetic Variability and TERT, TP53, SP1, MYC Gene Co-Expression in the Clinicopathological Profile of Breast Cancer
PublicationThe molecular mechanisms of telomerase reverse transcriptase (TERT) upregulation in breast cancer (BC) are complex. We compared genetic variability within TERT and telomere length with the clinical data of patients with BC. Additionally, we assessed the expression of the TERT, MYC, TP53 and SP1 genes in BC patients and in BC organoids (3D cell cultures obtained from breast cancer tissues). We observed the same correlation in the...
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PTD4 Peptide Increases Neural Viability in an In Vitro Model of Acute Ischemic Stroke
PublicationIschemic stroke is a disturbance in cerebral blood flow caused by brain tissue ischemia and hypoxia. We optimized a multifactorial in vitro model of acute ischemic stroke using rat primary neural cultures. This model was exploited to investigate the pro-viable activity of cell-penetrating peptides: arginine-rich Tat(49–57)-NH2 (R49KKRRQRRR57-amide) and its less basic analogue, PTD4 (Y47ARAAARQARA57-amide). Our model included glucose...
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Maria Jastrzębska dr hab.
PeopleMaria Jastrzębska is an employee of the Department of Finance. She is the author of over 170 publications, including 8 monographs - Financial Management of Municipalities. Theoretical aspects; Budgetary policy of local government units; Debt management of local government units; Finances of local government units; Risk management in the activity of local government units with special consideration of catastrophic risk (co-author...
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Superexcited states in the vacuum-ultraviolet photofragmentation of isoxazole molecules
PublicationThe photofragmentation of isoxazole molecules producing excited atomic and molecular fragments has been investigated over the energy range 16-50 eV, using photon-induced fluorescence spectroscopy. The following fragments have been identified by their fluorescence: the excited hydrogen atoms H(n), n = 3-7 and the diatomic CH(A2Δ, B2Σ−), CN(B2Σ+) and C2(d3Πg) fragments. The diatomic fragments are vibrationally and highly rotationally...
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Potential Energy Curves of Diatomic Alkali Molecules Datasets
PublicationThe datasets described in this article contain potential energy curves for several diatomic systems. The data was obtained via high-performance computing using MOLPRO, a system of ab initio programs for advanced molecular electronic structure calculations. The datasets allow to model bond lengths, energy levels, spectra and time-evolution of molecular dimers for which the data are presented.