Publikationen von Miroslav Kohout

Zeitschriftenartikel (58)

2014
Zeitschriftenartikel
Molina-Espíritu, M.; Esquivel, R. O.; Kohout, M.; Carlos Angulo, J.; Dobado, J. A.; Dehesa, J. S.; LópezRosa, S.; Soriano-Correa, C.: Insight into the informational-structure behavior of the Diels-Alder reaction of cyclopentadiene and maleic anhydride. Journal of Molecular Modeling 20 (8), 2361, S. 1 - 13 (2014)
2013
Zeitschriftenartikel
Finzel, K.; Kohout, M.: How does the ambiguity of the electronic stress tensor influence its ability to reveal the atomic shell structure. Theoretical Chemistry Accounts 132 (11), 1392, S. 1392-1 - 1392-13 (2013)
Zeitschriftenartikel
Wagner, F. R.; Baranov, A. I.; Grin, Y.; Kohout, M.: A Position-Space View on Chemical Bonding in Metal Diborides with AlB2 Type of Crystal Structure. Zeitschrift für Anorganische und Allgemeine Chemie 639 (11 Sp. Iss. SI), S. 2025 - 2035 (2013)
2012
Zeitschriftenartikel
Baranov, A. I.; Ponec, R.; Kohout, M.: Domain-averaged Fermi-hole analysis for solids. 21, 214109, S. 214109-1 - 214109-12 (2012)
Zeitschriftenartikel
Finzel, K.; Grin, Y.; Kohout, M.: Chemical bonding descriptors based on electron density inhomogeneity measure: a comparison with ELI-D. Theoretical Chemistry Accounts 131 (2), 1106, S. 1 - 8 (2012)
Zeitschriftenartikel
Zheng, Q.; Kohout, M.; Gumeniuk, R.; Abramchuk, N.; Borrmann, H.; Prots, Y.; Burkhardt, U.; Schnelle, W.; Akselrud, L.; Gu, H. et al.; Leithe-Jasper, A.; Grin, Y.: TM7TM′6B8 (TM = Ta, Nb; TM′ = Ru, Rh, Ir): New Compounds with [B6] Ring Polyanions. Inorganic Chemistry 51 (14), S. 7472 - 7483 (2012)
2011
Zeitschriftenartikel
Baranov, A. I.; Kohout, M.: Electron localization and delocalization indices for solids. Journal of Computational Chemistry 32 (10), S. 2064 - 2076 (2011)
Zeitschriftenartikel
Höhn, P.; Agrestini, S.; Baranov, A.; Hoffmann, S.; Kohout, M.; Nitsche, F.; Wagner, F. R.; Kniep, R.: Sr2Ni3—A Strontium Subnickelide? Chemistry - A European Journal 17 (12), S. 3347 - 3351 (2011)
Zeitschriftenartikel
Wagner, K.; Kohout, M.: Atomic shell structure based on inhomogeneity measures of the electron density. Theoretical Chemistry Accounts 128 (1), S. 39 - 46 (2011)
2010
Zeitschriftenartikel
Baranov, A. I.; Kohout, M.: Topological analysis of real space properties for the solid-state full-potential APW DFT method. Journal of Physics and Chemistry of Solids 71 (9), S. 1350 - 1356 (2010)
Zeitschriftenartikel
Bezugly, V.; Wielgus, P.; Kohout, M.; Wagner, F. R.: Electron Localizability Indicators ELI-D and ELIA for Highly Correlated Wavefunctions of Homonuclear Dimers. II. N2, O2, F2, and Ne2. Journal of Computational Chemistry 31 (12), S. 2273 - 2285 (2010)
Zeitschriftenartikel
Bezugly, V.; Wielgus, P.; Kohout, M.; Wagner, F. R.: Electron Localizability Indicators ELI-D and ELIA for Highly Correlated Wavefunctions of Homonuclear Dimers. I. Li2, Be2, B2, and C2. Journal of Computational Chemistry 31 (7), S. 1504 - 1519 (2010)
2009
Zeitschriftenartikel
Sichevych, O.; Kohout, M.; Schnelle, W.; Borrmann, H.; Cardoso-Gil, R.; Schmidt, M.; Burkhardt, U.; Grin, Y.: EuTM2Ga8 (TM = Co, Rh, Ir) - A Contribution to the Chemistry of the CeFe2Al8-type Compounds. Inorganic Chemistry 48, S. 6261 - 6270 (2009)
2008
Zeitschriftenartikel
Baranov, A. I.; Kohout, M.: Electron Localizability for Hexagonal Element Structures. Journal of Computational Chemistry 29, S. 2161 - 2171 (2008)
Zeitschriftenartikel
Baranov, A.; Kohout, M.; Wagner, F. R.; Grin, Y.; Kniep, R.; Bronger, W.: On the Volume Chemistry of Solid Compounds: the Legacy of Wilhelm Biltz. Zeitschrift für Anorganische und Allgemeine Chemie 634, S. 2747 - 2753 (2008)
Zeitschriftenartikel
Bezugly, V.; Wielgus, P.; Wagner, F. R.; Kohout, M.; Grin, Y.: Electron Localizability Indicators ELI and ELIA: The Case of Highly Correlated Wavefunctions for the Argon Atom. Journal of Computational Chemistry 29, S. 1198 - 1207 (2008)
Zeitschriftenartikel
Kohout, M.; Wagner, F. R.; Grin, Y.: Electron localizability indicator for correlated wavefunctions. III: singlet and triplet pairs. Theoretical Chemistry Accounts 119, S. 413 - 420 (2008)
Zeitschriftenartikel
Veremchuk, I.; Mori, T.; Prots, Y.; Schnelle, W.; Leithe-Jasper, A.; Kohout, M.; Grin, Y.: Synthesis, chemical bonding and physical properties of RERhB4 (RE = Y, Dy-Lu). Journal of Solid State Chemistry 181, S. 1983 - 1991 (2008)
Zeitschriftenartikel
Wagner, F. R.; Kohout, M.; Grin, Y.: Direct Space Decomposition of ELI-D: Interplay of Charge Density and Pair-Volume Function for Different Bonding Situations. Journal of Physical Chemistry A 112, S. 9814 - 9828 (2008)
2007
Zeitschriftenartikel
Baranov, A.; Kohout, M.; Wagner, F. R.; Grin, Y.; Bronger, W.: Spatial chemistry of the aluminium-platinum compounds: a quantum chemical approach. Zeitschrift für Kristallographie 222, S. 527 - 531 (2007)
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