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Search results for: quantum temporal correlations
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On the origin of surface imposed anisotropic growth of salicylic and acetylsalicylic acids crystals during droplet evaporation
PublicationIn this paper droplet evaporative crystallization of salicylic acid (SA) and acetylsalicylic acid (ASA) crystals on different surfaces, such as glass, polyvinyl alcohol (PVA), and paraffin was studied. The obtained crystals were analyzed using powder X-ray diffraction (PXRD) technique. In order to better understand the effect of the surface on evaporative crystallization, crystals deposited on glass were scraped off. Moreover,...
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Studies on the solid-liquid equilibria and intermolecular interactions Urea binary mixtures with Sulfanilamide and Sulfacetamide
PublicationThe binary phase diagrams of Sulfanilamide-Urea (SN-U) and Sulfacetamide-Urea (SC-U) were measured using differential scanning calorimetry technique (DSC). Both examined mixtures were found to form simple binary eutectics. The limited miscibility in the solid state observed by DSC, proving inability of co-crystallization in new multi-molecular form, was also confirmed using PXRD and FTIR-ATR measurements of solid dispersions...
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Geometry optimization of steroid sulfatase inhibitors - the influence on the free binding energy with STS
PublicationIn the paper we review the application of two techniques (molecular mechanics and quantum mechanics) to study the influence of geometry optimization of the steroid sulfatase inhibitors on the values of descriptors coded their chemical structure and their free binding energy with the STS protein. We selected 22 STS-inhibitors and compared their structures optimized with MM+, PM7 and DFT B3LYP/6–31++G* approaches considering separately...
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BODIPY‐Perylene Charge Transfer Compounds; Sensitizers for Triplet‐Triplet Annihilation Up‐conversion
PublicationBODIPY heterochromophores, asymmetrically substituted with perylene and/or iodine at the 2 and 6 positions were prepared and investigated as sensitizers for triplet-triplet annihilation up conversion (TTA-UC). Single-crystal X-ray crystallographic analyses show that the torsion angle between BODIPY and perylene units lie between 73.54 and 74.51, though they are not orthogonal. Both compounds show intense, charge transfer absorption...
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Poly-L-Lysine-functionalized fluorescent diamond particles: pH triggered fluorescence enhancement via surface charge modulation
PublicationRecently, the interest in applying fluorescent diamond particles (FDPs) containing nitrogen-vacancy (NV) centers for enhancing the mechanical and chemical properties of some materials, biological imaging, and sensing has been expanding rapidly. The unique properties of NV centers such as intensive, time-stable fluorescence, and an electron spin, which exhibits long coherence time and may be manipulated using external stimuli, such...
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Triplet Formation and Triplet‐Triplet Annihilation Upconversion in Iodine Substituted Non‐Orthogonal BODIPY‐Perylene Dyads
PublicationBODIPY-perylene dyads have emerged as useful metal free sensitizers for triplet-triplet annihilation upconversion (TTAUC), these dyads are capable of efficient triplet generation via spinorbit charge transfer intersystem crossing (SOCT-ISC). This important route to triplet formation requires dyads in which two moieties are oriented perpendicular to each other. In this contribution, we give a deeper insight on the behavior of recently...
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Electromodulation of photoluminescence in vacuum-evaporated films of bathocuproine
PublicationElectric field-modulated photoluminescence (EML) was measured in vacuum-evaporated films of bathocuproine (BCP), electron-transporting material commonly used in organic light-emitting diodes (OLEDs). The external electric field of 106 V/cm strength decreases long-wavelength photoluminescence (PL) up to 10% but the same effect on short-wavelength PL is above one order of magnitude smaller. The distinctive difference between the...
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Hybrid P3HT: PCBM/GaN nanowire/Si cascade heterojunction for photovoltaic application
PublicationPoly(3-hexylthiophene) (P3HT) and phenyl-C61-butyric acid methyl ester (PCBM) are commonly used for the fabrication of organic photovoltaics (OPV). Efficiency limitations of OPVs could be circumvented by incorporation of inorganic nanostructures into organic blends. Again, integration of organic solar cells with well-developed silicon photovoltaic technology is ultimately desirable. In present work, GaN nanowires with diameters...
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Efficacious Alkaline Copper Corrosion Inhibition by a Mixed Ligand Copper(II) Complex of 2,2′-Bipyridine and Glycine: Electrochemical and Theoretical Studies
PublicationA mixed ligand copper(II) complex, namely, [Cu(BPy)(Gly)Cl]⋅2H2O (CuC) (BPy=2,2′-bipyridine and Gly=glycine), was synthesized and characterized. The synthesized CuC complex was tested as inhibitor to effectively mitigate the corrosion of copper in alkaline solutions using the linear sweep voltammetry (LSV) and linear polarization resistance (LPR) techniques. For the sake of comparison, such two D.C. electrochemical techniques were...
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Catalytic Mechanism of Non-Target DNA Cleavage in CRISPR-Cas9 Revealed by Ab Initio Molecular Dynamics
PublicationCRISPR-Cas9 is a cutting-edge genome editing technology, which uses the endonuclease Cas9 to introduce mutations at desired sites of the genome. This revolutionary tool is promising to treat a myriad of human genetic diseases. Nevertheless, the molecular basis of DNA cleavage, which is a fundamental step for genome editing, has not been established. Here, quantum–classical molecular dynamics (MD) and free energy methods are used...
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Redox State Sensitive Spectroscopy of the Model Compound [(H-dcbpy)(2)Ru-II(NCS)(2)](2-) (dcbpy=2,2 '-Bipyridine-4,4 '-dicarboxylato)
PublicationThe charge transfer reaction mechanism in a ruthenium polypyridine model complex with isothiocyanato ligands, i.e., [(H-dcbpy)(2)Ru(NCS)(2)](2-) 2Bu(4)N(+) (Ru2H) (dcbpy = 2,2'-bipyridine-4,4'-dicarboxylato), has been investigated by combining UV-vis absorption, resonance Raman spectroscopy, and electrochemical methods. Understanding the photophysics of light-harvesting complexes of this class is an indispensable prerequisite to...
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Electronic conductivity in the SiO2-PbO-Fe2O3 glass containing magnetic nanostructures
PublicationThe linear impedance spectra of iron–silicate–lead glass samples were measured in the frequency range from 1 MHz to 1 MHz and in the temperature range from 153 K to 423 K. The structure was investigated by means of XRD and atomic force microscopy. Local electrical and magnetic properties of the samples were tested with the aid of electrostatic force microscopy (EFM) and magnetic force microscopy (MFM). The obtained results show...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 71-77, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 36-42, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 57-63, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 78-84, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 85-91, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 8-14, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 50-56, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 22-28, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 64-70, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 29-35, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 43-49, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 15-21, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 218-224, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 239-245, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 225-231, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 267-273, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 281-287, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 295-301, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 211-217, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 302-308, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 253-259, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 274-280, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 246-252, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 288-294, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 260-266, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 232-238, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 204-210, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 1-7, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 99-105, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 113-119, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 141-147, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 134-140, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 92-98, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 162-168, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 169-175, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 120-126, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 148-154, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...
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WRF-METEOPG: numerical weather forecast data for Poland - Days 155-161, Year 2021
Open Research DataWRF-METEOPG is a numerical weather forecast system developed at the Faculty of Civil and Environmental Engineering, Gdansk University of Technology, Poland. The system was built on the basis of the Weather Research and Forecast model version 4.2 and implemented at Centre of Informatics Tricity Academic Supercomputer & Network. Physics parametrization...