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Search results for: QM/MM FREE ENERGY SIMULATIONS
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The reductivity of the transition metals - calculations
Open Research DataThe dataset includes the reduction enthalpy and Gibbs energy simulated for Co, Cu, Fe, La, Mo, Ni, Sr, Ti, and W from oxide form into metallic form in hydrogen. Simulations were performed using HSC Chemistry software.
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Simulations of wave propagation and attenuation in fields of colliding ice floes
Open Research DataThis dataset contains results of numerical smulations of sea ice-wave interactions, corresponding to laboratory experiments conducted at the Large Ice Model Basin (LIMB) at the Hamburg Ship Model Basin (HSVA) as part of the LS-WICE ("Loads on Structure and Waves in Ice"; https://zenodo.org/record/1067170#.XrLt_dhpxhE) project. THe simulations were conducted...
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Optimization of the femtosecond laser impulse for excitation and the spin-orbit-mediated dissociation in the NaRb molecule
Open Research DataHigh accuracy ab initio potential energy curves (1tSigma+, 2sSigma+, 1tPi), electronic transition dipole moment function (1tSigma+ - 1tPi), and spin-orbit coupling (2sSigma+ - 1tPi) have been calculated for the NaRb molecule. The time-dependent excitation and dissociation processes in the polar alkali diatomic NaRb molecule and the quantum properties...
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Ocean mixed layer dynamics: high-resolution simulations of wind, wave and convective effects
Open Research DataThis dataset contains results of high-resolution numerical simulations of the ocean mixed layer (OML) forced by wind, waves and cooling from the atmosphere, i.e., under strongly turbulent, convective conditions. The goal is to provide detailed, three-dimensional information about OML circulation, turbulent kinetic energy, and temperature and salinity...
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Raw data for the paper "Mutually polarizable QM/MM model with in situ optimized localized basis functions"
Open Research DataThis dataset contains raw data used to generate plots in the paper Mutually polarizable QM/MM model with in situ optimized localized basis functions. The paper is devoted to a second generation of the TINKTEP model -- an QM/MM approach combining linear-scaling DFT (ONETEP) and a polarizable force field (AMOEBA).
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Simulations of flows in the coastal zone of the Baltic Sea
Open Research DataThe study area is located in the Southern Baltic, within Polish Marine Areas, adjacent to the coastline in the vicinity of Lubiatowo village, where The Coastal Research Station (CRS) – a field laboratory of the Institute of Hydro-Engineering of the Polish Academy of Sciences (IBW PAN) –is situated. The numerical reconstruction of the coastal flow was...
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Case Study NEB Atlas / part II - Autodesk Forma analysis / Garnizon district in Gdansk, Poland
Open Research DataThe data present the results of the work on the analysis of modern settlements. The goal of this part of the research was to analyze housing estates already in place in various European cities. Analyses were performed in real time using artificial intelligence, and responses were searched for sun hours, daylight potential, noise, wind, and microclimate....
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Case Study NEB Atlas / part II - Autodesk Forma analysis / BedZED, London
Open Research DataThe data presents the results of work on the analysis of contemporary neighbourhoods. The aim of this part of the research was to analysis housing estates already existed in various cities in Europe. The analyses ware done in real time with AI and powered for key factors such as sun hours, daylight potential, noise, wind, and microclimate. These data...
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Case Study NEB Atlas / part II - Autodesk Forma analysis / Seestadt Aspern, Vienna, Austria
Open Research DataThe data present the results of the work on the analysis of modern settlements. The goal of this part of the research was to analyze housing estates already in place in various European cities. Analyses were performed in real time using artificial intelligence, and responses were searched for sun hours, daylight potential, noise, wind, and microclimate....
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Case Study NEB Atlas / part II - Autodesk Forma (formerly Spacemaker) / Battersea Power Station Development, London
Open Research DataThe data presents the results of work on the analysis of contemporary neighbourhoods. The aim of this part of the research was to analysis housing estates already existed in various cities in Europe. The analyses ware done in real time with AI and powered for key factors such as sun hours, daylight potential, noise, wind, and microclimate. These data...
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Case Study NEB Atlas / part II - Autodesk Forma analysis / ZAC de Bonne, Grenoble, France
Open Research DataThe data presents the results of work on the analysis of contemporary neighbourhoods. The aim of this part of the research was to analysis housing estates already existed in various cities in Europe. The analyses ware done in real time with AI and powered for key factors such as sun hours, daylight potential, noise, wind, and microclimate. These data...
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Case Study NEB Atlas / part II - Autodesk Forma analysis / Brunnshög district in Lund, Sweden
Open Research DataThe data presents the results of work on the analysis of contemporary neighbourhoods. The aim of this part of the research was to analysis housing estates already existed in various cities in Europe. The analyses ware done in real time with AI and powered for key factors such as sun hours, daylight potential, noise, wind, and microclimate. These data...
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Case Study NEB Atlas / part II - Autodesk Forma analysis / Västra Hamnen, Malmö, Sweden.
Open Research DataThe data present the results of the work on the analysis of modern settlements. The goal of this part of the research was to analyze housing estates already in place in various European cities. Analyses were performed in real time using artificial intelligence, and responses were searched for sun hours, daylight potential, noise, wind, and microclimate....
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Case Study NEB Atlas / part II - Autodesk Forma analysis / Hammarby-Sjöstad, Stockholm, Sweden.
Open Research DataThe data present the results of the work on the analysis of modern settlements. The goal of this part of the research was to analyze housing estates already in place in various European cities. Analyses were performed in real time using artificial intelligence, and responses were searched for sun hours, daylight potential, noise, wind, and microclimate....
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Case Study NEB Atlas / part II - Autodesk Forma analysis / Pilestredet Park, Oslo, Norway.
Open Research DataThe data present the results of the work on the analysis of modern settlements. The goal of this part of the research was to analyze housing estates already in place in various European cities. Analyses were performed in real time using artificial intelligence, and responses were searched for sun hours, daylight potential, noise, wind, and microclimate....
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Case Study NEB Atlas / part II - Autodesk Forma analysis / King’s Cross, London, UK.
Open Research DataThe data present the results of the work on the analysis of modern settlements. The goal of this part of the research was to analyze housing estates already in place in various European cities. Analyses were performed in real time using artificial intelligence, and responses were searched for sun hours, daylight potential, noise, wind, and microclimate....
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Case Study NEB Atlas / part II - Autodesk Forma analysis / Oceanhamnen, Helsingborg, Sweden
Open Research DataThe data present the results of the work on the analysis of modern settlements. The goal of this part of the research was to analyze housing estates already in place in various European cities. Analyses were performed in real time using artificial intelligence, and responses were searched for sun hours, daylight potential, noise, wind, and microclimate....
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Case Study NEB Atlas / part II - Autodesk Forma analysis / La Courrouze district in Rennes, France
Open Research DataThe data present the results of the work on the analysis of modern settlements. The goal of this part of the research was to analyze housing estates already in place in various European cities. Analyses were performed in real time using artificial intelligence, and responses were searched for sun hours, daylight potential, noise, wind, and microclimate....
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Potential energy surfaces of the low-lying electronic states of the Li+LiCs system
Open Research DataThis data presents potential energy surfaces of Li atom interacting with LiCs dimer for the ground and first excited state. They were calculated using effective core potentials and MRCI method and include relativistic effects. The interatomic distance in the dimer is kept constant and equal to experimental value of 6.931704423 bohrs (3.6681 A). Energy...
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Data recorded for the purpose of the 3D sound intensity visualization around the organ pipe (des sound)
Open Research DataThe set contains data recorded using the Cartesian robot and multichannel acoustic vector sensor (from Microflown) for the purpose of the 3D sound intensity visualization of radiated acoustic energy around the organ pipe.
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Gold nanocubic structures functionalization with organic layers
Open Research DataThis dataset contains the XPS spectra obtained for gold nanocubes (AuNC), which were deposited at the gold electrode surface and dried. The AuNC's were first functionalized with either cysteamine in EtOH or mercaptopropionic acid in EtOH. The concentration of these compounds was 20 mM. The interaction of the functionalized with the AuNC surface was...
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Influence of the annealing condictions on the chemical structure of LaBaGdCo ceramics
Open Research DataCeramic samples based on Barium, Lanthanum, Gadolinium and Cobaltium were produced by solid state reaction. After sintring in a furnance, samples were annealed at 300 Celsius degree in wet and dry atmosphere. Annealing takes 72h or 2h. Results of annealing were observed by X-Ray photoemission spectroscopy (XPS), OmicronNanotechnology. XPS analysis...
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Valence state of Manganium in a MnCoO ceramics
Open Research DataManganium -cobalt based ceramics materials were produced by solid state reaction and sintred in a furnance in air atmosphere for 20h. Annealing temperature was 600 Celsius degree. For investigations a series of samples, with a various composition was chosen: MnCoO, Mn, Co2O and Mn2CoO. In order to determine valence states of the Mn, X-Ray photoemission...
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Lanthanum investigations in ceramics annealed in a dry and wet atmosphere
Open Research DataCeramics based on Barium, Lanthanum, Gadolinium and Cobaltium were produced by standard solid state reaction from oxides and carbonate powders. After sintring, samples were annealed for 2 hours or 72 hours at 300 Celsius degree in a both: wet and dry atmosphere. Results of annealing on a chemical composition and valence state of lanthanum were observed...
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Numerical Study of the Impinging Jets Formed by an Injector with Different Nozzle Diameters
Open Research DataThe data set contains the simulation files related to the research paper “Numerical Study of the Impinging Jets Formed by an Injector with Different Nozzle Diameters”, https://doi.org/10.4271/2022-01-1080.
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Study of the chemical state of Gd in a Ba-La-Gd-Co based ceramic
Open Research DataBarium, Lanthanum, Gadolinium and Cobaltium precursors were used for production of ceramic materials. Samples were produced by standard solid state reaction. Samples were annealed at 300 Celsius degree in wet and dry atmosphere. Annealing takes 72h or 2h. Results of annealing on a Gadolinum were observed by X-Ray photoemission spectroscopy (XPS), OmicronNanotechnology....
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Enhancement of self-trapped excitons and near-infrared emission in Bi3+/Er3+ co-doped Cs2Ag0.4Na0.6InCl6 double perovskite
Open Research DataErbium (Er) complexes are used as optical gain materials for signal generation in the telecom C-band at 1540 nm, but they need a sensitizer to enhance absorption. Na+ substitution for Ag+ and Bi3+ doping at the In3+ site is a possible strategy to enhance the broadband emission of Cs2AgInCl6, which could be used as a sensitizer for energy transfer to...
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The voltage on bus bars of the main switchboard of the ferry electrical power system during a layover at the port
Open Research DataThe dataset is part of the research results on the quality of supply voltage on bus bars of the main switchboard of the ship's electrical power system in different states of ship exploitation. The attached dataset contains the measurement results carried out onboard the ferry during a layover at the port.
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Chemical composition of La-Sr-Ce-Ni-Ti ceramics material measured by XPS method
Open Research DataLa-Sr-Ce-Ni-Ti (LSCNT) based ceramics sample was manufactured by standard solid state reaction.Prepared powder was pressed into pilled and sintered in a furnace in air atmosphere for 10h. Annealing temperature was 1200 Celsius degree. To calculate chemical composition and determine valence states of the elements, X-Ray photoemission spectroscopy (XPS)...
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Scanning electrochemical micrographs of poly(lactic acid) 3D printed electrodes ablated by femtosecond laser
Open Research DataThe dataset contains the scanning electrochemical micrographs of the femtosecond laser (FSL) ablation at the surface of commercially available carbon black-filled poly(lactic acid) 3D printed electrode. The process is used for the increase of the charge transfer of this electrode in electrochemical studies.
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The luminescence study of Bi-doped Cs2AgInCl6 double perovskite.
Open Research DataHere, we report a halide precursor acid precipitation method to synthesize Cs2AgIn1−xBixCl6 (x = 0, 0.02, 0.04, 0.08, 0.16, 0.32, 0.64, and 1) microcrystals. Cs2AgInCl6 and Bi derivative double perovskites show broadband white light emission via self-trapped excitons (STEs) and have achieved the highest internal quantum efficiency of up to 52.4% at...
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Continuum orbitals in low energy scattering of electrons from Ar, Kr, Xe, Rn and Og atoms
Open Research DataThe dataset includes relativistic continuum electron wave functions (continuum orbitals, continuum spinors) for elastic scattering of electrons from Argon (Ar), Krypton (Kr), Xenon (Xe), Radon (Rn) and Oganesson (Og) atoms, calculated using the Multiconfiguration Dirac-Hartree-Fock method (MCDHF), at very low electron energies (0.0001 - 0.001 eV). Only...
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Mechanical properties of VL E27 steel for shipbuilding – tensile test in +20°C, specimens diameter 10 mm
Open Research DataOne of the basic divisions of steels used for ship hulls and ocean engineering structures is the division into: normal strength steels, high strength steels and extra high strength steels. The belonging to the group is determined by the mechanical properties of the steel, such as: yield point, ultimate strength and plastic elongation after fracture....
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Mechanical properties of VL E27 steel for shipbuilding – tensile test in +20°C, specimens diameter 14 mm
Open Research DataOne of the basic divisions of steels used for ship hulls and ocean engineering structures is the division into: normal strength steels, high strength steels and extra high strength steels. The belonging to the group is determined by the mechanical properties of the steel, such as: yield point, ultimate strength and plastic elongation after fracture....
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Mechanical properties of VL E27 steel for shipbuilding – tensile test in +20°C, specimens diameter 20 mm
Open Research DataOne of the basic divisions of steels used for ship hulls and ocean engineering structures is the division into: normal strength steels, high strength steels and extra high strength steels. The belonging to the group is determined by the mechanical properties of the steel, such as: yield point, ultimate strength and plastic elongation after fracture....
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Partial PLA composite surface activation by femtosecond laser ablation
Open Research DataThe dataset contains the studies on electrochemical activity of PLA composite (commercially available CB-PLA Protopasta), which was 3D printed in a form of 1x1cm electrodes. The electrodes were submitted to femtosecond laser ablation operating with different parameters. These were: gas atmosphere (He or air, data in different subfolders), the percentage...
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The voltage on bus bars of the main switchboard of the ro-ro ship electrical power system during maneuvering
Open Research DataThe dataset is part of the research results on the quality of supply voltage on bus bars of the main switchboard of the ship's electrical power system in different states of ship exploitation. The attached dataset contains the measurement results carried out onboard a ro-ro ship during maneuvering.
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Non-adiabatic coupling elements between the diatomic silver anion and neutral silver dimer plus continuum electron
Open Research DataThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
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The voltage on bus bars of the main switchboard of the ferry electrical power system during a sea voyage
Open Research DataThe dataset is part of the research results on the quality of supply voltage on bus bars of the main switchboard of the ship's electrical power system in different states of ship exploitation. The attached dataset contains the measurement results carried out onboard the ferry during a sea voyage.
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Near-Infrared III Nanophosphorswith Cr3+Ni2+ Energy Transfer for Bioimaging
Open Research DataIn the biomedical field, the use of fluorescence imaging in the second near-infrared (NIR-II) region is growing rapidly because it imparts the advantages of reduced autofluorescence and low photon scattering. The advantage of reduced scattering is that it increases penetration depth in vivo and improves imaging clarity. Herein, this work uses mesoporous...
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The structure of 70(2Bi2O3-V2O5) - 30SrBO7 measured with X-ray diffraction and SEM methods
Open Research DataThe structure changes of 70(2Bi2O3-V2O5)-30SrB4O7 glass occurred during increase in temperature was measured by XRD and SEM.
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Mechanical properties of VL E27 steel for shipbuilding – tensile test in ambient temperature
Open Research DataOne of the basic divisions of steels used for ship hulls and ocean engineering structures is the division into: normal strength steels, high strength steels and extra high strength steels. The belonging to the group is determined by the mechanical properties of the steel, such as: yield point, ultimate strength and plastic elongation after fracture....
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Mechanical properties of VL E27 steel for shipbuilding – tensile test in 0°C
Open Research DataOne of the basic divisions of steels used for ship hulls and ocean engineering structures is the division into: normal strength steels, high strength steels and extra high strength steels. The belonging to the group is determined by the mechanical properties of the steel, such as: yield point, ultimate strength and plastic elongation after fracture....
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Mechanical properties of VL E27 steel for shipbuilding – tensile test in -20°C
Open Research DataOne of the basic divisions of steels used for ship hulls and ocean engineering structures is the division into: normal strength steels, high strength steels and extra high strength steels. The belonging to the group is determined by the mechanical properties of the steel, such as: yield point, ultimate strength and plastic elongation after fracture....
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Mechanical properties of VL E27 steel for shipbuilding – fracture documentation (test in +20°C)
Open Research DataOne of the basic divisions of steels used for ship hulls and ocean engineering structures is the division into: normal strength steels, high strength steels and extra high strength steels. The belonging to the group is determined by the mechanical properties of the steel, such as: yield point, ultimate strength and plastic elongation after fracture....
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Mechanical properties of VL E27 steel for shipbuilding – fracture documentation (test in 0°C)
Open Research DataOne of the basic divisions of steels used for ship hulls and ocean engineering structures is the division into: normal strength steels, high strength steels and extra high strength steels. The belonging to the group is determined by the mechanical properties of the steel, such as: yield point, ultimate strength and plastic elongation after fracture....
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Mechanical properties of VL E27 steel for shipbuilding – fracture documentation (test in -20°C)
Open Research DataOne of the basic divisions of steels used for ship hulls and ocean engineering structures is the division into: normal strength steels, high strength steels and extra high strength steels. The belonging to the group is determined by the mechanical properties of the steel, such as: yield point, ultimate strength and plastic elongation after fracture....
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Mechanical properties of VL E27 steel for shipbuilding –SEM fracture investigation (Charpy test in -60°C)
Open Research DataOne of the basic divisions of steels used for ship hulls and ocean engineering structures is the division into: normal strength steels, high strength steels and extra high strength steels. The belonging to the group is determined by the mechanical properties of the steel, such as: yield point, ultimate strength and plastic elongation after fracture....
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Mechanical properties of VL E27 steel for shipbuilding –SEM fracture investigation (Charpy test in +20°C)
Open Research DataOne of the basic divisions of steels used for ship hulls and ocean engineering structures is the division into: normal strength steels, high strength steels and extra high strength steels. The belonging to the group is determined by the mechanical properties of the steel, such as: yield point, ultimate strength and plastic elongation after fracture....
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Mechanical properties of VL E27 steel for shipbuilding –SEM fracture investigation (Charpy test in -40°C)
Open Research DataOne of the basic divisions of steels used for ship hulls and ocean engineering structures is the division into: normal strength steels, high strength steels and extra high strength steels. The belonging to the group is determined by the mechanical properties of the steel, such as: yield point, ultimate strength and plastic elongation after fracture....