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Wyniki wyszukiwania dla: 2D molecular descriptors
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Hydration of Simple Model Peptides in Aqueous Osmolyte Solutions
PublikacjaThe 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
PublikacjaThe 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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DMSO hydration redefined: Unraveling the hydrophobic hydration of solutes with a mixed hydrophilic–hydrophobic characteristic
PublikacjaHydrophobic 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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Novel molecules containing structural features of NSAIDs and 1,2,3-triazole ring: Design, synthesis and evaluation as potential cytotoxic agents
PublikacjaFor 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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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
PublikacjaA 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
PublikacjaElectron 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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Similarity Measures for Face Images: An Experimental Study
PublikacjaThis work describes experiments aimed at finding a straightforward but effective way of comparing face images.We discuss properties of the basic concepts, such as the Euclidean, cosine and correlation metrics, test the simplest version of elastic templates, and compare these solutions with distances based on texture descriptors (Local Ternary Patterns). The influence of selected image processing methods (e.g. bilateral ltering)...
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Anna Toruńska-Sitarz
OsobyToruńska-Sitarz Anna, dr (anna.torunska@ug.edu.pl, https://www.researchgate.net/profile/Anna_Torunska-Sitarz) – absolwentka Oceanografii na Uniwersytecie Gdańskim, adiunkt w Zakładzie Biotechnologii Morskiej na Wydziale Oceanografii i Geografii UG. Autorka kilkunastu publikacji naukowych, wykonawca w projektach krajowych i międzynarodowych finansowanych przez m.in. NCN, 7PR UE, COST, Interreg. Jej zainteresowania badawcze dotyczą...
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CERVIX UTERI, Exocervix - Female, 37 - Cell image [7060729599321451]
Dane BadawczeThis is the histopathological image of CERVIX UTERI cell sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Synthesis and structural characterization of bio-based bis(cyclic carbonate)s for the preparation of non-isocyanate polyurethanes
PublikacjaBio-based cyclic carbonates are of significant research interest as monomers for non-isocyanate polyurethane (NIPU) synthesis. This research describes the synthesis of a series of five-membered bis(cyclic carbonate)s using bio-based polyether polyols (PO3G) with different molecular weights (250, 650 and 1000 g mol−1) and carbon dioxide as green feedstocks. The utilization of CO2 as a source of carbon in the chemical reaction is...
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Numerical Solution of the Two-Dimensional Richards Equation Using Alternate Splitting Methods for Dimensional Decomposition
PublikacjaResearch on seepage flow in the vadose zone has largely been driven by engineering and environmental problems affecting many fields of geotechnics, hydrology, and agricultural science. Mathematical modeling of the subsurface flow under unsaturated conditions is an essential part of water resource management and planning. In order to determine such subsurface flow, the two-dimensional (2D) Richards equation can be used. However,...
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Two bacterial small heat shock proteins, IbpA and IbpB, form a functional heterodimer
PublikacjaSmall 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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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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Weak localization competes with the quantum oscillations in a natural electronic superlattice: The case of Na1.5(PO2)4(WO3)20
PublikacjaWe report an investigation of the combined structural and electronic properties of the bronze Na1.5(PO2)4(WO3)20. Its low-dimensional structure and possible large reconstruction of the Fermi surface due to charge density wave instability make this bulk material a natural superlattice with a reduced number of carriers and Fermi energy. Signatures of multilayered two-dimensional (2D) electron weak localization are consequently reported,...
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Experimental and Theoretical Screening for Green Solvents Improving Sulfamethizole Solubility
PublikacjaSolubility enhancement of poorly soluble active pharmaceutical ingredients is of crucial importance for drug development and processing. Extensive experimental screening is limited due to the vast number of potential solvent combinations. Hence, theoretical models can offer valuable hints for guiding experiments aimed at providing solubility data. In this paper, we explore the possibility of applying quantum-chemistry-derived...
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Flavonoids from Pseudotsuga menziesii
PublikacjaFour O-acetylated flavonol glycosides, new in the plant kingdom, were isolated from the needles of Pseudotsuga menziesii. Their structures were established by 1D and 2D NMR and MS data.
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Signature Partitioning Using Selected Population-Based Algorithms
PublikacjaDynamic signature is a biometric attribute which is commonly used for identity verification. Artificial intelligence methods, especially population-based algorithms (PBAs), can be very useful in the dynamic signature verification process. They are able to, among others, support selection of the most characteristic descriptors of the signature or perform signature partitioning. In this paper, we focus on creating the most characteristic...
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Active dynamic thermography method for TRAM flap blood perfusion mapping in breast reconstruction
PublikacjaThis paper presents the new method of the transverse rectus abdominis musculocutaneous flap blood perfusion mapping based on the active dynamic thermography. The method is aimed at aiding a surgeon during breast reconstruction procedure. A pair of dTnorm and t90_10 parameters were used as parametric image descriptors of the flap blood perfusion. The method was tested on 38 patients that were subjected to breast reconstruction procedure....
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Green TPUs from Prepolymer Mixtures Designed by Controlling the Chemical Structure of Flexible Segments
PublikacjaThis 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
PublikacjaHsp70 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
PublikacjaEffective 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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CERVIX UTERI, Exocervix - Female, 34 - Cell image [3180630006432481]
Dane BadawczeThis is the histopathological image of CERVIX UTERI cell sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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CERVIX UTERI, Exocervix - Female, 28 - Cell image [5170730007439021]
Dane BadawczeThis is the histopathological image of CERVIX UTERI cell sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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WRF forecasting data of severe weather event in Central Europe on 11 August 2017
Dane BadawczeThis dataset is related to the forecasting of weather conditions in Central Europe on 11 August 2017. During that day, the severe and devastating weather phenomenon (derecho) occurred in Poland. The simulations were carried out using the Weather Research and Forecasting (WRF) model version 4.2.1 with the initial and boundary conditions from the Global...
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Identyfikacja osób na podstawie cech twarzyz zastosowaniem logiki rozmytej
PublikacjaIstnieje wiele metod identyfikacji twarzyna podstawie zdjęcia, które pomimo swoich licznych zaletcharakteryzują się tym, że prawidłowa identyfikacja zależy odpodobnego w stosunku do zdjęcia znajdującego się w baziedanych oświetlenia, pozy czy miny identyfikowanej osoby.W artykule przedstawiono sposób na usuniecie ograniczeńistniejącego programu identyfikacyjnego Mug-Match Phantomas.Scharakteryzowano również założenia do metodypozwalającej...
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The Development of Toxoplasma gondii Recombinant Trivalent Chimeric Proteins as an Alternative to Toxoplasma Lysate Antigen (TLA) in Enzyme-Linked Immunosorbent Assay (ELISA) for the Detection of Immunoglobulin G (IgG) in Small Ruminants
PublikacjaThis study presents an evaluation of seventeen newly produced recombinant trivalent chimeric proteins (containing the same immunodominant fragment of SAG1 and SAG2 of Toxoplasma gondii antigens, and an additional immunodominant fragment of one of the parasite antigens, such as AMA1, GRA1, GRA2, GRA5, GRA6, GRA7, GRA9, LDH2, MAG1, MIC1, MIC3, P35, and ROP1) as a potential alternative to the whole-cell tachyzoite lysate (TLA) used...
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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
PublikacjaOne 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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The Effect of Conjugation with Octaarginine, a Cell-Penetrating Peptide on Antifungal Activity of Imidazoacridinone Derivative
PublikacjaAcridine 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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Numeryczna analiza strat mocy w ekranach elektromagnetycznych kabli elektroenergetycznych
PublikacjaW pracy przedstawiono wyniki badań symulacyjnych dotyczących wpływu struktury kabli na straty mocy w ekranch oraz na skuteczność ekranowania. Obliczenia wykonano przy pomocy pakietu FLUX 2D.
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Computational methods for calculation of binding free energy for ligand-receptor complexes
PublikacjaAccurate 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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Local Texture Pattern Selection for Efficient Face Recognition and Tracking
PublikacjaThis paper describes the research aimed at finding the optimal configuration of the face recognition algorithm based on local texture descriptors (binary and ternary patterns). Since the identification module was supposed to be a part of the face tracking system developed for interactive wearable computer, proper feature selection, allowing for real-time operation, became particularly important. Our experiments showed that it is...
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On the peculiarities of anti-plane surface waves propagation for media with microstructured coating
PublikacjaWe discuss new type of surface waves which exist in elastic media with surface energy. Here we present the model of a coating made of polymeric brush. From the physical point of view the considered model of surface elasticity describes a highly anisotropic surface coating. Here the surface energy model could be treated as 2D reduced strain gradient continuum as surface strain energy depends on few second spatial derivatives of...
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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
PublikacjaConsistent 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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PTD4 Peptide Increases Neural Viability in an In Vitro Model of Acute Ischemic Stroke
PublikacjaIschemic 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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Relationship between Telomere Length, TERT Genetic Variability and TERT, TP53, SP1, MYC Gene Co-Expression in the Clinicopathological Profile of Breast Cancer
PublikacjaThe 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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Modelowanie numeryczne krzyżowego wymiennika ciepła w zastosowaniach klimatyzacyjnych
PublikacjaPraca przedstawia wyniki obliczeń numerycznych krzyżowego wymiennika ciepła wykorzystywanego w klimatyzacji. Zawarte są wyniki obliczeń 2D i 3D rozpatrywanego wymiennika. Obliczenia wykonano z zastosowaniem oprogramowania CFD Ansys Fluent.
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The Influence of Antitumor Unsymmetrical Bisacridines on 3D Cancer Spheroids Growth and Viability
PublikacjaThe culture of 3D spheroids is a promising tool in drug development and testing. Recently, we synthesized a new group of compounds, unsymmetrical bisacridines (UAs), which exhibit high cytotoxicity against various human cell lines and antitumor potency against several xenografts. Here, we describe the ability of four UAs—C-2028, C-2041, C-2045, and C-2053—to influence the growth of HCT116 and H460 spheres and the viability of HCT116...
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Adhesive compliance effect in mode I separation:Profilometry approach
PublikacjaThe effect of adhesive compliance on the deflection of a loaded, bonded beam was studied using laser profilometry. Experimental data obtained were compared with both Euler-Bernoulli (encastré) and Winkler (one parameter elastic foundation) models. A third, analytical, 2D model, based on shear within the adhesive layer (two parameter elastic foundation), was introduced. Finite element analysis (FEA) was also used to study the effect...
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MXene-based materials for removal of antibiotics and heavy metals from wastewater– a review
PublikacjaAs a novel family of 2D materials, MXenes provide an extensive variety of applications in water and effluent treatment due to their distinctive properties and attractive applicability, including superior electrical conductivity, higher thermal stability, hydrophilicity, and high sorption-reduction capacity. Their excellent sorption selectivity makes them perfect for removing hazardous contaminants. Currently, MXene-based materials...
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Relevance of Urban Freight Transport Modelling Towards the Challenges of Urban Freight Policy
PublikacjaThe main objective of this paper is to investigate how recent trends in urban freight transport analysis and modelling are related to urban freight measures set out in Gdynia’s 2016 Sustainable Urban Mobility Plan. Building on the literature a review framework was defined including 1) stakeholders, 2) descriptors, 3) objectives and 4) solution approach applied in freight modelling efforts. It was clear that the implementation...
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Vehicle classification based on soft computing algorithms
PublikacjaExperiments and results regarding vehicle type classification are presented. Three classes of vehicles are recognized: sedans, vans and trucks. The system uses a non-calibrated traffic camera, therefore no direct vehicle dimensions are used. Various vehicle descriptors are tested, including those based on vehicle mask only and those based on vehicle images. The latter ones employ Speeded Up Robust Features (SURF) and gradient images...
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Teoretyczna analiza wpływu kierunku fali detonacyjne na krzywiznę bimetalowego pasma Al-Cu w asymetrycznym procesie walcowania.
PublikacjaPrzedstawiono wpływ kierunku rozchodzenia się fali detonacji na wartość naprężeń uplastyczniających materiałów tworzących blachę bimetalową Al-Cu. Przy użyciu programu FORGE-2D analizowano wpływ walcowania asymetrycznego na krzywiznę walcowanego pasma.
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Heat transfer during pool boiling of water, methanol and R141b on porous coated horizontal tube bundles
PublikacjaPrzedstawiono wyniki badań eksperymentalnych wrzenia wody, metanolu i R141b na poziomym pęczku rur pokrytych metaliczna powłoką porowatą. Badania przeprowadzono dla podziałek rur 1.7d oaz 2d, przy ciśnieniu atmosferycznym i podciśnieniu.
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Simulation of the derecho event in Poland of 11th August 2017 using the WRF model and ERA5 data on pressure levels as initial conditions
Dane BadawczeThis series contains datasets related to the forecasting of a severe weather event, a derecho, in Poland on 11 August 2017. The simulations were conducted using the Weather Research and Forecasting (WRF) model version 4.2.1 with initial and boundary conditions from ERA5 on pressure levels. Simulation was performed for two starting hours: at 00:00 and...
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Simulation of the derecho event in Poland of 11th August 2017 using the WRF model and GFS data as initial conditions
Dane BadawczeThis series contains datasets related to the forecasting of a severe weather event, a derecho, in Poland on 11 August 2017. The simulations were conducted using the Weather Research and Forecasting (WRF) model version 4.2.1 with initial and boundary conditions from Global Forecast System (GFS). Simulation was performed for two starting hours: at 00:00...
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Simulation of the derecho event in Poland of 11th August 2017 using the WRF model and GDAS data as initial conditions
Dane BadawczeThis series contains datasets related to the forecasting of a severe weather event, a derecho, in Poland on 11 August 2017. The simulations were conducted using the Weather Research and Forecasting (WRF) model version 4.2.1 with initial and boundary conditions from Global Data Assimilation System (GDAS). Simulation was performed for two starting hours:...
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Simulation of the derecho event in Poland of 11th August 2017 using the WRF model and ECMWF data as initial conditions
Dane BadawczeThis series contains datasets related to the forecasting of a severe weather event, a derecho, in Poland on 11 August 2017. The simulations were conducted using the Weather Research and Forecasting (WRF) model version 4.2.1 with initial and boundary conditions from European Centre for Medium-Range Weather Forecasts (ECMWF). Simulation was performed...
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Simulation of the derecho event in Poland of 11th August 2017 using the WRF model and ERA5 data on model levels as initial conditions
Dane BadawczeThis series contains datasets related to the forecasting of a severe weather event, a derecho, in Poland on 11 August 2017. The simulations were conducted using the Weather Research and Forecasting (WRF) model version 4.2.1 with initial and boundary conditions from ERA5 on model levels. Simulation was performed for two starting hours: at 00:00 and 12:00...
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Xi bao yu fen zi mian yi xue za zhi = Chinese journal of cellular and molecular immunology
Czasopisma -
Superexcited states in the vacuum-ultraviolet photofragmentation of isoxazole molecules
PublikacjaThe 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...