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Search results for: theory%20of%20structures
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List of initial and final geometries of hybrid organic-inborganic perovskites
Open Research DataList of initial and optimized geometries of hybrid organic-inorganic perovskites. Calculations were performed on DFT level of theory. Those results were reported in the Influence of Orientational Disorder on the Optical Absorption Properties of the Hybrid Metal‐Halide Perovskite CH3NH3PbI3 publication. Geometries, HOMO, LUMO, Band gap energies are concatenated...
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Minimal number of periodic points for smooth self-maps of simply-connected manifolds
Open Research DataThe problem of finding the minimal number of periodic points in a given class of self-maps of a space is one of the central questions in periodic point theory. We consider a closed smooth connected and simply-connected manifold of dimension at least 4 and its self-map f. The topological invariant D_r[f] is equal to the minimal number of r-periodic points...
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Dynamics of S-unimodal maps used in population modeling.
Open Research DataS-unimodal maps are maps of the interval with negative Schwarzian derivative and having only one turning point (such that the map is increasing to the left of the turning point and decreasing to the right of it). Theory of S-unimodal maps is now a well-developed branch of discrete dynamical systems, including famous Singer theorem which implies existence...
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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
Open Research DataThe developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections: electronic...
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Validation of result of STM probe fabrication
Open Research DataThe scanning tunneling microscope [1] is a powerful research tool that allows, among other things, to obtain images with atomic resolution. A serious limitation of the described microscope is its limited applicability relating to conductive and semiconductor materials and the reproducibility of measurements depending on the preparation of the measuring...
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Database of the minimal sets of Lefschetz periods for Morse-Smale diffeomorphisms of a connected sum of g real projective planes.
Open Research DataMorse–Smale diffeomorphisms, structurally stable and having relatively simple dynamics, constitute an important subclass of diffeomorphisms that were carefully studied during past decades. For a given Morse–Smale diffeomorphism one can consider “Minimal set of Lefschetz periods”, which provides the information about the set of periodic points of considered...
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The database of odd algebraic periods for quasi-unipotent self-maps of a space having the same homology group as the connected sum of g tori
Open Research DataThe dataset consists of 20 files indexed by numbers g=1,...,20. Each file provides sets of odd algebraic periods for all quasi-unipotent self-maps of a space having the same homology groups as the connected sum of g tori. Let us remark that each data set covers all algebraical restrictions that come from zeta functions for the sets of minimal Lefschetz...
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Database of the minimal sets of Lefschetz periods for Morse-Smale diffeomorphisms of a connected sum of g tori
Open Research DataMorse–Smale diffeomorphisms, structurally stable and having relatively simple dynamics, constitute an important subclass of diffeomorphisms that have been carefully studied during past decades. For a given Morse–Smale diffeomorphism one can consider “Minimal set of Lefschetz periods”, which provides the information about the set of periodic points of...
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Hanow - Praecepta de arte disputandi - transcription and photographs
Open Research DataPraecepta de arte disputandi by Enlightenment Gdańsk scholar Michael Christoph Hanow (1695-1773) are a combination of rhetorical theory and practical tips on how to effectively conduct discussions.
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Amplitude-distance spectroscopy in semi-contact mode
Open Research DataSince it was invented by Binnig et al. in 1986, atomic force microscopy (AFM) plays a key role in science and technology at the nanoscale. AFM is a microscopic technique that visualizes the surface topography using the attractive and repulsive forces of interaction between several atoms (in theory) of a blade attached to the end of the probe lever and...
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Minimal number of periodic points with the periods less or equal to r in the smooth homotopy class of simply-connected manifolds of dimension 4 and homology groups with the sum of ranks less or equal to10
Open Research DataAn important problem in periodic point theory is minimization of the number of periodic points with periods <= r in a given class of self-maps of a space. A closed smooth and simply-connected manifolds of dimension 4 and its self-maps f with periodic sequence of Lefschetz numbers are considered. The topological invariant Jr[f] is equal to the minimal...
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Minimal number of periodic points with the periods less or equal to r in the smooth homotopy class of simply-connected manifolds of dimension 6 and homology groups with the sum of ranks less or equal to10
Open Research DataAn important problem in periodic point theory is minimization of the number of periodic points with periods <= r in a given class of self-maps of a space. A closed smooth and simply-connected manifolds of dimension 6 and its self-maps f with periodic sequence of Lefschetz numbers are considered. The topological invariant Jr[f] is equal to the minimal...
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Minimal number of periodic points with the periods less or equal to r in the smooth homotopy class of simply-connected manifolds of dimension 5 and homology groups with the sum of ranks less or equal to10
Open Research DataAn important problem in periodic point theory is minimization of the number of periodic points with periods <= r in a given class of self-maps of a space. A closed smooth and simply-connected manifolds of dimension 5 and its self-maps f with periodic sequence of Lefschetz numbers are considered. The topological invariant Jr[f] is equal to the minimal...
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Minimal number of periodic points with the periods less or equal to r in the smooth homotopy class of simply-connected manifolds of dimension 8 and homology groups with the sum of ranks less or equal to 10
Open Research DataAn important problem in periodic point theory is minimization of the number of periodic points with periods <= r in a given class of self-maps of a space. A closed smooth and simply-connected manifolds of dimension 8 and its self-maps f with periodic sequence of Lefschetz numbers are considered. The topological invariant Jr[f] is equal to the minimal...
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Minimal number of periodic points with the periods less or equal to r in the smooth homotopy class of simply-connected manifolds of dimension 7 and homology groups with the sum of ranks less or equal to10
Open Research DataAn important problem in periodic point theory is minimization of the number of periodic points with periods <= r in a given class of self-maps of a space. A closed smooth and simply-connected manifolds of dimension 7 and its self-maps f with periodic sequence of Lefschetz numbers are considered. The topological invariant Jr[f] is equal to the minimal...
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Estimates for minimal number of periodic points for smooth self-maps of simply-connected manifolds
Open Research DataWe consider a closed smooth connected and simply-connected manifold of dimension at least 4 and its self-map f. The topological invariant Dr[f] is equal to the minimal number of r-periodic points in the smooth homotopy class of f. We assume that r is odd and all coefficients b(k) of so-called periodic expansion of Lefschetz numbers of iterations are...
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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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Potential energy curves and spectroscopic parameters of the diatomic silver anion and neutral silver dimer
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...