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Journal Article (54)

  1. 2012
    Journal Article
    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, pp. 1 - 8 (2012)
  2. Journal Article
    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), pp. 7472 - 7483 (2012)
  3. 2011
    Journal Article
    Baranov, A. I.; Kohout, M.: Electron localization and delocalization indices for solids. Journal of Computational Chemistry 32 (10), pp. 2064 - 2076 (2011)
  4. Journal Article
    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), pp. 3347 - 3351 (2011)
  5. Journal Article
    Wagner, K.; Kohout, M.: Atomic shell structure based on inhomogeneity measures of the electron density. Theoretical Chemistry Accounts 128 (1), pp. 39 - 46 (2011)
  6. 2010
    Journal Article
    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), pp. 1350 - 1356 (2010)
  7. Journal Article
    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), pp. 2273 - 2285 (2010)
  8. Journal Article
    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), pp. 1504 - 1519 (2010)
  9. 2009
    Journal Article
    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, pp. 6261 - 6270 (2009)
  10. 2008
    Journal Article
    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, pp. 2747 - 2753 (2008)
  11. Journal Article
    Baranov, A. I.; Kohout, M.: Electron Localizability for Hexagonal Element Structures. Journal of Computational Chemistry 29, pp. 2161 - 2171 (2008)
  12. Journal Article
    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, pp. 1198 - 1207 (2008)
  13. Journal Article
    Kohout, M.; Wagner, F. R.; Grin, Y.: Electron localizability indicator for correlated wavefunctions. III: singlet and triplet pairs. Theoretical Chemistry Accounts 119, pp. 413 - 420 (2008)
  14. Journal Article
    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, pp. 1983 - 1991 (2008)
  15. Journal Article
    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, pp. 9814 - 9828 (2008)
  16. 2007
    Journal Article
    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, pp. 527 - 531 (2007)
  17. Journal Article
    Kohout, M.: Bonding indicators from electron pair density functionals. Faraday Discussions 135, pp. 43 - 54 (2007)
  18. Journal Article
    Müller, C.; Flad, H.-J.; Kohout, M.; Reinhold, J.: Quantum Monte Carlo calculation of correlation effects on bond orders. Theoretical Chemistry Accounts 117, pp. 41 - 48 (2007)
  19. Journal Article
    Wagner, F. R.; Bezugly, V.; Kohout, M.; Grin, Y.: Charge Decomposition Analysis of the Electron Localizability Indicator: A Bridge between the Orbital and Direct Space Representation of the Chemical Bond. Chemistry - A European Journal 13, pp. 5724 - 5741 (2007)
  20. 2006
    Journal Article
    Grin, Y.; Wagner, F. R.; Armbrüster, M.; Kohout, M.; Leithe-Jasper, A.; Schwarz, U.; Wedig, U.; Schnering, H. G. v.: CuAl2 revisited: Composition, crystal structure, chemical bonding, compressibility and Raman spectroscopy. Journal of Solid State Chemistry 179 (6), pp. 1707 - 1719 (2006)
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