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Search results for: linear-scaling density functional theory
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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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Supramolecular junctions of the PDA tetramers
Open Research DataIn this dataset, a set of polydopamine (PDA) supramolecular junctions with linear and cyclic tetramers in different oxidation states (indolequinone , IQ or dihydroxyindole, DHI) in the scattering region are investigated. Electronic structure of the supramolecular junction with cyclic and linear PDA tetramers, including Electron density maps for the...
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Molecular geometry of phenylboronic acid
Open Research DataData presents molecular geometry of the ground singlet state of phenylboronic acid. The geometry was obtained via DFT calculations using Becke–Lee–Yang–Parr density functional (B3LYP) with the balanced polarized triple-zeta def2-TZVP basis set. Geometry is provided in the XYZ file format.
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Studies on the building typology, Kartuzy case study, March 2020
Open Research DataThe data presents results of work within the studies on the building typology, Kartuzy case study, study proposal from March 2020. The goal of the process was to identify the basic types of urban structure of the area and to analyse them in terms of location, connections with the neighbourhood, basic and social functions, population density, building...
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Studies on the building typology, Dolny Sopot district case study, March 2020
Open Research DataThe data presents results of work within the studies on the building typology, Dolny Sopot district case study, study proposal from March 2020. The goal of the process was to identify the basic types of urban structure of the area and to analyse them in terms of location, connections with the neighbourhood, basic and social functions, population density,...
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Studies on the building typology, Gdańsk-Przymorze Małe district case study, March 2020
Open Research DataThe data presents results of work within the studies on the building typology, Gdańsk-Przymorze Małe district case study, study proposal from March 2020. The goal of the process was to identify the basic types of urban structure of the area and to analyse them in terms of location, connections with the neighbourhood, basic and social functions, population...
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Studies on the building typology, Gdańsk-Oliwa district case study, March 2020
Open Research DataThe data presents results of work within the studies on the building typology, Gdańsk-Stara Oliwa district case study, study proposal from March 2020. The goal of the process was to identify the basic types of urban structure of the area and to analyse them in terms of location, connections with the neighbourhood, basic and social functions, population...
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Studies on the building typology, Gdańsk-Brzeźno district case study, March 2020
Open Research DataThe data presents results of work within the studies on the building typology, Gdańsk-Brzeźno district case study, study proposal from March 2020. The goal of the process was to identify the basic types of urban structure of the area and to analyse them in terms of location, connections with the neighbourhood, basic and social functions, population...
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Studies on the building typology, Gdańsk-Nowy Port district case study, March 2020
Open Research DataThe data presents results of work within the studies on the building typology, Gdańsk-Stary Nowy Port district case study, study proposal from March 2020. The goal of the process was to identify the basic types of urban structure of the area and to analyse them in terms of location, connections with the neighbourhood, basic and social functions, population...
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Studies on the building typology, Gdynia-Wzgórze św. Maksymiliana district case study, March 2020
Open Research DataThe data presents results of work within the studies on the building typology, Gdynia-Wzgórze św. Maksymiliana district case study, study proposal from March 2020. The goal of the process was to identify the basic types of urban structure of the area and to analyse them in terms of location, connections with the neighbourhood, basic and social functions,...
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Studies on the building typology, Gdańsk-Wrzeszcz district case study, Kościuszki street, March 2020
Open Research DataThe data presents results of work within the studies on the building typology, Gdańsk-Wrzeszcz district case study, Kościuszki street, study proposal from March 2020. The goal of the process was to identify the basic types of urban structure of the area and to analyse them in terms of location, connections with the neighbourhood, basic and social functions,...
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Studies on the building typology, Gdańsk-Wrzeszcz district case study, Matejki street, Wajdeloty street, Saperów street, March 2020
Open Research DataThe data presents results of work within the studies on the building typology, Gdańsk-Wrzeszcz district case study,Matejki street, Wajdeloty street, Saperów street, study proposal from March 2020. The goal of the process was to identify the basic types of urban structure of the area and to analyse them in terms of location, connections with the neighbourhood,...
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The Chow Ring of flag manifolds
Open Research DataSchubert calculus is the intersection theory of 19th century. Justifying this calculus is the content of the 15th problem of Hilbert. In the course to establish the foundation of algebraic geometry, Van der Vaerden and A. Weil attributed the problem to the determination of the chow ring of flag manifolds G/P, where G is a compact Lie group and P is...
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Non-linear impedance of V2O5 nanorods obtained at 923K
Open Research DataThe DataSet contains the non-linear electrical properties of V2O5 nanorods which were measured by the impedance spectroscopy method. V2O5 nanorods were obtained by the sol-gel method. The information about xerogel powder synthesis is described in the Journal of Nanomaterials. The precursor powder was pressed into the disk-shaped pellets (12mm in diameter...