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Wyniki wyszukiwania dla: COVID-19 MOLECULAR DOCKING MULTI-EPITOPES VACCINESMM-PBSA/MM-GBSA ANALYSIS SARS-COV-2 VARIANTS
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2-Methylphenyl 2-methoxyacridine-9-carboxylate
PublikacjaThe title compound, C22H17NO3, crystallizes in the monoclinic space group P21/c with four molecules per unit cell. The molecules are arranged in centrosymmetric pairs, joined via the C and attached H atoms in the meta position relative to the methoxy group. These pairs are bonded in the crystalline phase as a result of non-specific dispersive interactions, and through a network of C—H⋯O interactions involving the non-bonded O...
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Adsorption onto zeolites: molecular perspective
Publikacja2D minerals are among key elements of advanced systems, but the need for understanding their interactions/reactions with materials and systems in which they are involved necessitates tracking their molecular and atomic monitoring. Zeolitic structures are microporous materials formed in the nature through volcanic activities or synthesis. Because of their outstanding physicochemical properties like cation exchange capacity and excellent...
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Evaluating experimental molecular physics studies of radiation damage in DNA*
PublikacjaThe field of Atomic and Molecular Physics (AMP) is a mature field exploring the spectroscopy, excitation, ionisation of atoms and molecules in all three phases. Understanding of the spectroscopy and collisional dynamics of AMP has been fundamental to the development and application of quantum mechanics and is applied across a broad range of disparate disciplines including atmospheric sciences, astrochemistry, combustion and environmental...
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Molecular Imaging and Nanotechnology—Emerging Tools in Diagnostics and Therapy
PublikacjaPersonalized medicine is emerging as a new goal in the diagnosis and treatment of diseases. This approach aims to establish differences between patients suffering from the same disease, which allows to choose the most effective treatment. Molecular imaging (MI) enables advanced insight into molecule interactions and disease pathology, improving the process of diagnosis and therapy and, for that reason, plays a crucial role in personalized...
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Multi Queue Approach for Network Services Implemented for Multi Core CPUs
PublikacjaMultiple core processors have already became the dominant design for general purpose CPUs. Incarnations of this technology are present in solutions dedicated to such areas like computer graphics, signal processing and also computer networking. Since the key functionality of network core components is fast package servicing, multicore technology, due to multi tasking ability, seems useful to support packet processing. Dedicated...
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On trees with equal 2-domination and 2-outer-independent domination numbers
PublikacjaFor a graph G = (V,E), a subset D \subseteq V(G) is a 2-dominating set if every vertex of V(G)\D$ has at least two neighbors in D, while it is a 2-outer-independent dominating set if additionally the set V(G)\D is independent. The 2-domination (2-outer-independent domination, respectively) number of G, is the minimum cardinality of a 2-dominating (2-outer-independent dominating, respectively) set of G. We characterize all trees...
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Longitudinal wave propagation. Part II, Analysis of crack influence
PublikacjaW pracy analizowano wpływ pęknięć zmęczeniowych na propagacje fali wzdłużnej w prętach. Opracowano nowe typy element ów spektralnych oparte na teorii elementarnej, Love'a, Mindlina i trójpostaciowej.
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(7Z,7'Z)-7,7'-(1,2,4-trithiolane-3,5-diylidene)bis[2-methylquinolin-8(7H)-one] chloroform disolvate
PublikacjaTytułowy związek, C22H14N2O2S3*2CHCl3 został otrzymany jako produkt reakcji pomiędzy kwasem 8-hydroksy-2-metylochinolinokarboditionowym a trifluorooctanem magnezu (lub manganu). Procesy utlenienia oraz eliminacji siarki spowodowały kondensację dwóch cząsteczek kwasu z wytworzeniem pięcioczłonowego aromatycznego pierścienia heterocyklicznego S3C2 (tritiolanu). Cząsteczka wykazuje symetrię C2. Związek ko-krystalizuje z dwoma cząsteczkami...
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Comprehensive dimension scaling of multi-band antennas for operating frequencies and substrate parameters
PublikacjaIn this paper, low-cost and comprehensive redesign of multi-band antennas with respect to the operating frequencies and material parameters of the substrate is presented. Our approach exploits an inverse surrogate model identified based on a set of reference designs optimized at the level of coarse-discretization EM simulations of the antenna at hand. An iterative correction procedure is also implemented to account for the initial...
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A multi-agent method for periodicity detection in distributed events
PublikacjaMulti-agent systems working in constantly changing environments may be challenged by instantaneous unavailability of their autonomous agents caused e.g. by limited computing resources. A new method of self-organization of distributed service components is proposed, suitable for multi-agent systems. This method relies on particular agents carrying out separate analyzes of their individual processing loads or other specific events....
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Environmental risk- based ranking of solvents by the combination of multimedia model and multi-criteria decision analysis
PublikacjaA novel procedure for assessing the environmental risk related to solvents emissions has been developed. The assessment of risk is based on hazard and exposure detailed investigations. The potential exposure related to different environmental phases is calculated with basic multimedia model, that gives the percentage distribution of solvent in environmental compartments as a result. Specific hazards– toxicological, environmental...
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Enhanced degradation of glucocorticoids, a potential COVID-19 remedy, by co-fermentation of waste activated sludge and animal manure: The role of manure type and degradation mechanism
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The EU Tyre Noise Label: The problem with measuring the noise level of only a few of all tyre variants
PublikacjaThe STEER project, described in another Inter-Noise 2022 paper, has evaluated the performance of the noise label of the European tyre label. The major finding was that uncertainties of the tyre/road noise measurements were higher than should be accepted. One of the worst uncertainty sources was found to be the common practice to measure only some tyres of all sizes or variants within a tyre line, to save money. Generally, only...
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(Cyclopentadienyl){(N,N-dimethylaminoethyl)cyclopentadienyl} complexes of zirconium: Crystal structure of [(η5-C5H5)(η5-C5H4CH2CH2NHMe2)ZrCl2]2[ZrCl6]
Publikacja(C5H5)ZrCl3 reaguje z [C5H4-CH2CH2NMe2]Li dając polimer koordynacyjny {(C5H5)(C5H4-CH2CH2NMe2)ZrCl2}n, który z kolei w reakcji z HCl daje żółtozielone kryształy [(η5-C5H5)(η5-C5H4CH2CH2NHMe2)ZrCl2]2[ZrCl6]. Ten ostatni związek został scharakteryzowany za pomocą widm NMR oraz przy użyciu rentgenowskiej analizy strukturalnej. Utworzenie w/w związku wskazuje na oderwanie grup C5H5 oraz C5H4-CH2CH2NMe2 od centrum metalicznego Zr(IV).
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XPD Common Variants and their Association with Melanoma and Breast Cancer Risk
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Common variants of xeroderma pigmentosum genes and prostate cancer risk
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The presence of prostate cancer at biopsy is predicted by a number of genetic variants
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Efficient bounds on quantum-communication rates via their reduced variants
PublikacjaWe investigate one-way communication scenarios where Bob operating on his component can transfer some subsystem to the environment. We define reduced versions of quantum-communication rates and, further, prove upper bounds on a one-way quantum secret key, distillable entanglement, and quantum-channel capacity by means of their reduced versions. It is shown that in some cases they drastically improve their estimation.
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Poli-optimization of selected variants of steel sandwich panels connections
PublikacjaPanele kompozytowe odgrywają coraz większą role w różnorodnych zastosowaniach inżynierskich. Jednym z zagadnień kluczowych dla możliwości aplikacyjnych są połączenia między cienkościennymi formami w układzie wzdłużnym i poprzecznym. Praca prezentuje wyniki polioptymalizacji numerycznej wybranych połączeń stalowych paneli typu sandwich.
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Rozkład naprężeń mechanicznych w łyżce o szerokości 500 mm, przeznaczonej do koparki podsiębiernej
PublikacjaW artykule zaprezentowano optymalizację kształtu łyżki koparki przedsiębiernej z wykorzystaniem analizy wytrzymałościowej. Analizę oparto na trójwymiarowym modelu konstrukcji łyżki z zastosowaniem metody elementów skończonych (MES). Opracowanie wspomnianej metody pozwoliło na modyfikację konstrukcji łyżki, która dała w efekcie obniżenie naprężeń złożonych w newralgicznych obszarach konstrukcji łyżki. Przedstawiona analiza okazała...
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THE EFFECTS OF APPLYING CHITOSAN OF DIFFERENT MOLECULAR WEIGHTS ON THE QUALITY OF KAMCHATKA BERRIES (LONICERA CAERULEA L.): PART 2
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Mechanism of Binding of Antifungal Antibiotic Amphotericin B to Lipid Membranes: An Insight from Combined Single-Membrane Imaging, Microspectroscopy, and Molecular Dynamics
PublikacjaAmphotericin B is a lifesaving polyene antibiotic used in the treatment of systemic mycoses. Unfortunately, the pharmacological applicability of this drug is limited because of its severe toxic side effects. At the same time, the lack of a well-defined mechanism of selectivity hampers the efforts to rationally design safer derivatives. As the drug primarily targets the biomembranes of both fungi and humans, new insights into the...
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Non-volatile molecular composition and discrimination of single grape white of chardonnay, riesling, sauvignon blanc and silvaner using untargeted GC–MS analysis
PublikacjaThis study developed and applied a GC–MS method aiming at molecular fingerprinting of 120 commercial single grape white wines (Chardonnay, Riesling, Sauvignon Blanc and Silvaner) for possible authentication according to grape variety. The method allowed detection of 372 peaks and tentative identification of 146 metabolites including alcohols, organic acids, esters, amino acids and sugars. The grape variety effect explained 8.3%...
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Dynamic Analysis of an Enhanced Multi-Frequency Inertial Exciter for Industrial Vibrating Machines
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Survivin expression in invasive pituitary gland adenomas with a diameter exceeding 20 mm
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Neutral Dissociation of Pyridine Evoked by Irradiation of Ionized Atomic and Molecular Hydrogen Beams
PublikacjaThe interactions of ions with molecules and the determination of their dissociation patterns are challenging endeavors of fundamental importance for theoretical and experimental science. In particular, the investigations on bond-breaking and new bond-forming processes triggered by the ionic impact may shed light on the stellar wind interaction with interstellar media, ionic beam irradiations of the living cells, ion-track nanotechnology,...
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Advanced Potential Energy Surfaces for Molecular Simulation
PublikacjaAdvanced potential energy surfaces are defined as theoretical models that explicitly include many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm typically used in molecular simulation. However, several factors relating to their software implementation have precluded their widespread use in condensed-phase simulations: the computational cost of the theoretical models, a paucity of approximate models...
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2-Methoxyestradiol and Hydrogen Peroxide as Promising Biomarkers in Parkinson’s Disease
PublikacjaEstrogens function in numerous physiological processes including controlling brain cell growth and differentiation. 2-Meth- oxestradiol (2-ME2), a 17β-estradiol (E2) metabolite, is known for its anticancer effects as observed both in vivo and in vitro. 2-ME2 affects all actively dividing cells, including neurons. The study aimed to determine whether 2-ME2 is a potentially cancer-protective or rather neurodegenerative agent in a...
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Dissociation of 2-oxopropanoic acid by low energy electrons
PublikacjaElectron attachment to molecular target can lead to a variety of negative fragment ions. We experimentally probe the main dissociative electron attachment (DEA) channels in 2-oxopropanoic acid (CH3 - CO - COOH) - an important trace component in the Earth's atmosphere. In our studies we utilise nearly mono-energetic electrons at electron energies from 0 eV up to 15 eV.
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2-bondage in graphs
PublikacjaA 2-dominating set of a graph G=(V,E) is a set D of vertices of G such that every vertex of V(G)D has at least two neighbors in D. The 2-domination number of a graph G, denoted by gamma_2(G), is the minimum cardinality of a 2-dominating set of G. The 2-bondage number of G, denoted by b_2(G), is the minimum cardinality among all sets of edges E' subseteq E such that gamma_2(G-E') > gamma_2(G). If for every E' subseteq E we have...
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Synthesis of 3-(2-Alkylthio-4-chloro-5-methylbenzenesulfonyl)-2-(1-phenyl-3-arylprop-2-enylideneamino)guanidine Derivatives with Pro-Apoptotic Activity against Cancer Cells
PublikacjaThe untypical course of reaction between chalcones and benzenesulfonylaminoguanidines led to the new 3-(2-alkylthio-4-chloro-5-methylbenzenesulfonyl)-2-(1-phenyl-3-arylprop-2- enylideneamino)guanidine derivatives 8–33. The new compounds were tested in vitro for their impact on the growth of breast cancer cells MCF-7, cervical cancer cells HeLa and colon cancer cells HCT-116 by MTT assay. The results revealed that the activity of...
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Daylight evaluation for multi-family housing in Poland
PublikacjaThis PhD dissertation focuses on methods of daylight appraisal useful in the design of the contemporary multifamily housing. The theoretical part of the thesis offers a review of daylight indicators, evaluations methods and tools within the built environment. It covers a review of daylight recommendations found in building standards and other normative documents affecting the design of the residential spaces. A pilot work survey...
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Collagen type II–hyaluronan interactions – the effect of proline hydroxylation: a molecular dynamics study
PublikacjaHyaluronan–collagen composites have been employed in numerous biomedical applications. Understanding the interactions between hyaluronan and collagen is particularly important in the context of joint cartilage function and the treatment of joint diseases. Many factors affect the affinity of collagen for hyaluronan. One of the important factors is the ratio of 3- or 4-hydroxy proline to proline residues. This article presents...
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Exploiting multi-interface networks: Connectivity and Cheapest Paths
PublikacjaLet G = (V,E) be a graph which models a set of wireless devices (nodes V) that can communicate by means of multiple radio interfaces, according to proximity and common interfaces (edges E). The problem of switching on (activating) the minimum cost set of interfaces at the nodes in order to guarantee the coverage of G was recently studied. A connection is covered (activated) when the endpoints of the corresponding edge share at...
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Reactions of R<sub>2</sub>P-P(SiMe<sub>3</sub>)Li with [(R'<sub>3</sub>P)<sub>2</sub>PtCl<sub>2</sub>]. A General and Efficient Entrance to Phosphanylphosphinidene Complexes of Platinum. Syntheses and Structures of [(η<sub>2</sub>-P=P<sup>i</sup>Pr<sub>2</sub>)Pt(p-Tol<sub>3</sub>P)<sub>2</sub>], [(η<sub>2</sub>-P=P<sup>t</sup>Bu<sub>2</sub>)Pt(p-Tol<sub>3</sub>P)<sub>2</sub>], [{η<sub>2</sub>-P=P(N<sup>i</sup>Pr<sub>2</sub>)2}Pt(p-Tol<sub>3</sub>P)<sub>2</sub>] and [{(Et<sub>2</sub>PhP)<sub>2</sub>Pt}<sub>2</sub>P<sub>2</sub>].
PublikacjaReakcje pochodnych litowych difosfanów R2P-P(SiMe3)Li z (R'3P)2PtCl2 zachodzą łatwo i prowadzą do wytworzenia bocznie (side-on) związanych fosfanofosfinidenowych kompleksów platyny [(η2-P=PR2)Pt(PR'3)2] (dla R=tBu, iPr, Et2N, iPr2N). Reakcja Ph2P-P(SiMe3)Li...
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Ewolucyjne planowanie bezpiecznych trajektorii statków oparte na zmodyfikowanym diagramie Cockcrofta.
PublikacjaArtykuł przedstawia kontynuację badań autora nad planowaniem bezpiecznych trajektorii statków za pomocą algorytmów ewolucyjnych. Prezentowana metoda poszukuje optymalnego zbioru bezpiecznych trajektorii wszystkich statków biorących udział w spotkaniu. Bieżąca wersja metody zakłada ograniczoną widoczność i obowiązywanie Prawidła 19 Międzynarodowych Przepisów o Zapobieganiu Zderzeniom na Morzu (MPZZM) zamiast Prawideł 11 – 18. Artykuł...
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Ranking of Generation Source Locations by a Hybrid Multi-Criteria Method
PublikacjaThe paper presents a ranking of the locations of eight renewable energy sources (RES) made using a hybrid multi-criteria analysis method. The method is a combination of the analytical hierarchical process (AHP) method and numerical taxonomy. The considered generating sources, i.e. solar plants, biogas plants, and wind farms are sources that will significantly contribute to implementing the provisions of the energy and climate package...
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Scattering of electrons from 1-butene, H2C=CHCH2CH3, and 2-methylpropene,H2C=C(CH3)2, molecules
PublikacjaZmierzono, wykorzystując liniową technikę transmisyjną, całkowite absolutne przekroje czynne (TCS) na rozpraszanie elektronów na cząsteczce 1-butenu (H2C=CHCH2CH3) oraz 2-metylpropene (H2C=C(CH3)2) w zakresie energii padających elektronów, od 1 do 400 eV oraz od 1 do 350 eV. Kształt przekroju czynnego dla obu badanych izomerów butenu jest podobny. Dwie struktury w uzyskanych krzywych TCS, są wyraźnie widoczne: mały pik w okolicy...
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Multi-layered mineral glass units used as viewport elements of underwater ship structures
PublikacjaIn the paper, Authors deals with viewport elements of underwater marine constructions. If a single-plate viewport constructions are considered, big thicknesses of the glass plate are required to resist the pressure. To build the viewports from the commercially accessible glass panes, multi-layered glass units are proposed in the paper. Numerical calculations are presented, summarized and compared with experimental tests. Focusing...
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Dissociation of furan-2-carboxylic acid by low energy electrons
PublikacjaElectron attachment to molecular target can lead to a variety of negative fragment ions. We experi- mentally probe the main dissociative electron attachment channels in furan-2-carboxylic acid (C3H3O2 − COOH) - a molecular target composed of two important structural units: a furan ring and a carboxylic group. In our studies we utilise nearly mono-energetic electrons at electron energies from 0 eV up to 15 eV. Our detection setup...
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Systematic Management of Simulation State for Multi-Branch Simulations in Simulink
PublikacjaSystematic simulation is a technique related and motivated by the formal analysis of hybrid dynamic systems. It combines the exhaustive and conservative nature of traditional model checking with numerical simulation for providing efficient algorithms to manage simulations. Multi-branch simulation is the concept advancing simulation efficiency by reducing the number of state transitions. This paper introduces an approach to implement...
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Anion–water interactions of weakly hydrated anions: molecular dynamics simulations of aqueous NaBF4 and NaPF6
PublikacjaIn aqueous ionic solutions, both the structure and the dynamics of water are altered dramatically with respect to the pure solvent. The emergence of novel experimental techniques makes these changes accessible to detailed investigations. At the same time, computational studies deliver unique possibilities for the interpretation of the experimental data at the molecular level. Here, using molecular dynamics simulations, we demonstrate...
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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
PublikacjaIn drug optimization calculations, the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method can be used to compute free energies of binding of ligands to proteins. The method involves the evaluation of the energy of configurations in an implicit solvent model. One source of errors is the force field used, which can potentially lead to large errors due to the restrictions in accuracy imposed by its empirical nature....
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N-alkyl derivatives of 2-amino-2-deoxy-D-glucose
PublikacjaMono- i di-N-alkilowe pochodne 1,3,4,6-tetra-O-acetylo-2-amino-2-deoksy-beta-D-glukozy (alkil = metyl, etyl, propyl, butyl, pentyl, heksyl, benzyl) otrzymano w wyniku redukcyjnej alkilacji per-O-acetylo-D-glukozaminy. (N-etylo, N-propylo, N-butylo, N-pentylo, N-heksylo)-1,3,4,6-tetra-O-acetylo-2-amino-2-deoksy-beta-D-glukozy deacetylowano w celu podjęcia prób enzymatycznej fosforylacji. Wszystkie produkty scharakteryzowano za pomocą...
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Application of gas chromatographic data and 2D molecular descriptors for accurate global mobility potential prediction
PublikacjaMobility is a key feature affecting the environmental fate, which is of particular importance in the case of persistent organic pollutants (POPs) and emerging pollutants (EPs). In this study, the global mobility classification artificial neural networks-based models employing GC retention times (RT) and 2D molecular descriptors were constructed and validated. The high usability of RT was confirmed based on the feature selection...
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Measurements of photoionization of mercury atoms into the 6s 2S1/2, 5d96s2 2D5/2 and 5d96s2 2D3/2 ionic states over the energy range from 10.5 eV to 18.7 eV
PublikacjaPhotoionization of mercury atoms into the three lowest ionic states, 5d106s 2S1/2, 5d96s2 2D5/2 and 5d96s2 2D3/2 has been studied in the photon energy ranges from their respective thresholds to 18.7 eV. The photoionization spectra were obtained with high energy resolution at an angle of 0° with respect to the polarization vector of the photon beam. The high energy resolution and sensitivity achieved in the measurements permitted...
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Multi-task Video Enhancement for Dental Interventions
PublikacjaA microcamera firmly attached to a dental handpiece allows dentists to continuously monitor the progress of conservative dental procedures. Video enhancement in video-assisted dental interventions alleviates low-light, noise, blur, and camera handshakes that collectively degrade visual comfort. To this end, we introduce a novel deep network for multi-task video enhancement that enables macro-visualization of dental scenes. In particular,...
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Optimization of Hydrogen - Evolving Photochemical Molecular Devices
PublikacjaA molecular photocatalyst consisting of a RuII photocenter, a tetrapyridophenazine bridging ligand, and a PtX2 (X=Cl or I) moiety as the catalytic center functions as a stable system for light-driven hydrogen production. The catalytic activity of this photochemical molecular device (PMD) is significantly enhanced by exchanging the terminal chlorides at the Pt center for iodide ligands. Ultrafast transient absorption spectroscopy...
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Coordination polymers and molecular structures among complexes of mercury(II) halides with selected 1-benzoylthioureas
PublikacjaSix new 1-benzoyl-3-phenylthiourea and 1-benzoyl-3-(2-methylphenyl)thiourea complexes of mercury( II) were obtained in the reactions of the ligands with HgX2 in methanol (X = Cl, Br, I). Their structures, determined by single-crystal X-ray diffraction analysis, exhibit different stoichiometries and molecular organization. Coordination centers adopt more or less distorted tetrahedral geometry (five structures) or distorted trigonal...
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Investigating the current environmental situation in the Middle East and North Africa (MENA) region during the third wave of COVID-19 pandemic: urban vs. rural context
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