Search Results - "Kohout, Miroslav"

Direct Space Decomposition of ELI-D: Interplay of Charge Density and Pair-Volume Function for Different Bonding Situations by Wagner, Frank R, Kohout, Miroslav, Grin, Yuri

“…The topological features, i.e., gradients and curvatures of the same-spin electron pair restricted electron localizability indicator (ELI-D) in position space…”
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CuAl2 revisited : Composition, crystal structure, chemical bonding, compressibility and Raman spectroscopy by GRIN, Yuri, WAGNER, Frank R, ARMBRÜSTER, Marc, KOHOUT, Miroslav, LEITHE-JASPER, Andreas, SCHWARZ, Ulrich, WEDIG, Ulrich, VON SCHNERING, Hans Georg

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A fragment-based approximation of the Pauli kinetic energy by Finzel, Kati, Kohout, Miroslav

“…The Pauli kinetic energy is expressed via a non-analytical functional, which, here, is a bifunctional of the Pauli potential and the electron density. This…”
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Atomic shell structure determined by the curvature of the electron position uncertainty by Kohout, Miroslav

“…The electron density logarithm is closely connected to the Shannon information entropy characterising the spread of the electron density. It can be seen as the…”
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Electron pairing over domains by Kohout, Miroslav

“…Abstract only…”
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A study of the basis set dependence of the bifunctional expression of the non-interacting kinetic energy for atomic systems by Finzel, Kati, Kohout, Miroslav

“…[Display omitted] •Basis set dependence for non-analytical kinetic energy functionals are investigated.•Only the Pauli kinetic energy is affected by basis set…”
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Influence of core-valence separation of electron localization function by Kohout, Miroslav, Savin, Andreas

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New insights from domain-averaged Fermi holes and bond order analysis into the bonding conundrum in C 2 by Cooper, David L., Ponec, Robert, Kohout, Miroslav

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Chemical Bonding in the Intermetallic Compounds LaBeGe and ThBeGe by Kohout, Miroslav, Gumeniuk, Roman, Leithe‐Jasper, Andreas

“…The bonding situation in the intermetallic compounds LaBeGe and ThBeGe were investigated using the wavefunctions generated from the all‐electron relativistic…”
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Charge Decomposition Analysis of the Electron Localizability Indicator: A Bridge between the Orbital and Direct Space Representation of the Chemical Bond by Wagner, Frank R., Bezugly, Viktor, Kohout, Miroslav, Grin, Yuri

“…The novel functional electron localizability indicator is a useful tool for investigating chemical bonding in molecules and solids. In contrast to the…”
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Electron localization and delocalization indices for solids by Baranov, Alexey I., Kohout, Miroslav

“…The electron localization and delocalization indices obtained by the integration of exchange‐correlation part of pair density over chemically meaningful…”
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New insights from domain-averaged Fermi holes and bond order analysis into the bonding conundrum in C2 by Cooper, David L., Ponec, Robert, Kohout, Miroslav

“…The bonding in the ground state of C 2 is examined using a combined approach based on the analysis of domain-averaged Fermi holes and of the contributions to…”
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Interacting Quantum Atoms Method for Crystalline Solids by Menéndez Crespo, Daniel, Wagner, Frank Richard, Francisco, Evelio, Martín Pendás, Ángel, Grin, Yuri, Kohout, Miroslav

“…An implementation of the Interacting Quantum Atoms method for crystals is presented. It provides a real space energy decomposition of the energy of crystals in…”
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Bell–like [Ga5] clusters in Sr3Li5Ga5: synthesis, crystal structure and bonding analysis by Kotsch, Matthias, Prots, Yurii, Ormeci, Alim, Senyshyn, Anatoliy, Kohout, Miroslav, Grin, Yuri

“…During the search for a possible replacement of the europium in the structure Eu3Li5+xGa5−x (x = 0.15) in order to facilitate the analysis of the chemical…”
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Domain-averaged Fermi-hole analysis for solids by Baranov, Alexey I, Ponec, Robert, Kohout, Miroslav

“…The domain-averaged Fermi hole (DAFH) orbitals provide highly visual representation of bonding in terms of orbital-like functions with attributed occupation…”
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New insights from domain-averaged Fermi holes and bond order analysis into the bonding conundrum in C sub(2) by Cooper, David L, Ponec, Robert, Kohout, Miroslav

“…The bonding in the ground state of C sub(2) is examined using a combined approach based on the analysis of domain-averaged Fermi holes and of the contributions…”
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Cover Feature: Bell–like [Ga 5 ] clusters in Sr 3 Li 5 Ga 5 : synthesis, crystal structure and bonding analysis. (Z. Anorg. Allg. Chem. 18/2021) by Kotsch, Matthias, Prots, Yurii, Ormeci, Alim, Senyshyn, Anatoliy, Kohout, Miroslav, Grin, Yuri

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Cover Feature: Bell–like [Ga5] clusters in Sr3Li5Ga5: synthesis, crystal structure and bonding analysis. (Z. Anorg. Allg. Chem. 18/2021) by Kotsch, Matthias, Prots, Yurii, Ormeci, Alim, Senyshyn, Anatoliy, Kohout, Miroslav, Grin, Yuri

“…This cover picture shows the unique bell‐like [Ga5] cluster and its corresponding ELI‐D maxima, in front of a drawing of an old school bell. First observed in…”
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Bell–like [Ga 5 ] clusters in Sr 3 Li 5 Ga 5 : synthesis, crystal structure and bonding analysis by Kotsch, Matthias, Prots, Yurii, Ormeci, Alim, Senyshyn, Anatoliy, Kohout, Miroslav, Grin, Yuri

“…During the search for a possible replacement of the europium in the structure Eu 3 Li 5+x Ga 5−x ( x  = 0.15) in order to facilitate the analysis of the…”
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Topological analysis of real space properties for the solid-state full-potential APW DFT method by Baranov, Alexey I., Kohout, Miroslav

“…For the solid-state density functional program Elk a module was developed that enables to interface the crystal orbitals data into the DGrid package. Within…”
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