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Zeitschriftenartikel (51)

  1. 1.
    Zeitschriftenartikel
    Finzel, K.; Kohout, M.: A fragment-based approximation of the Pauli kinetic energy. Theoretical Chemistry Accounts 137 (12), 182, S. 1 - 9 (2018)
  2. 2.
    Zeitschriftenartikel
    Poddig, H.; Donath, T.; Gebauer, P.; Finzel, K.; Kohout, M.; Wu, Y.; Schmidt, P.; Doert, T.: Rare Earth Metal Polytellurides RETe1.8 (RE = Gd, Tb, Dy) - Directed Synthesis, Crystal and Electronic Structures, and Bonding Features. Zeitschrift für anorganische und allgemeine Chemie 644 (24), S. 1886 - 1896 (2018)
  3. 3.
    Zeitschriftenartikel
    Gumeniuk, R.; Kohout, M.; Schnelle, W.; Burkhardt, U.; Zschornak, M.; Leithe-Jasper, A.: ThPt3+xBe (x=0.08): Crystal Structure and Physical Properties. European Journal of Inorganic Chemistry 2017 (1), S. 179 - 185 (2017)
  4. 4.
    Zeitschriftenartikel
    Matthies, O.; Grin, Y.; Kohout, M.: Absent Diamond-to-β-Sn Phase Transition for Carbon: Quantum Chemical Topology Approach. ChemistrySelect 2 (25), S. 7659 - 7669 (2017)
  5. 5.
    Zeitschriftenartikel
    Checinska, L.; Mebs, S.; Osmialowski, B.; Zakrzewska, A.; Ejsmont, K.; Kohout, M.: Tuning the Electronic Properties of the Dative N-B Bond with Associated O-B Interaction: Electron Localizability Indicator from X-Ray Wavefunction Refinement. ChemPhysChem 17 (15), S. 2395 - 2406 (2016)
  6. 6.
    Zeitschriftenartikel
    Cooper, D. L.; Ponec, R.; Kohout, M.: New insights from domain-averaged Fermi holes and bond order analysis into the bonding conundrum in C2. Molecular Physics 114 (7-8), S. 1270 - 1284 (2016)
  7. 7.
    Zeitschriftenartikel
    Gallo-Bueno, A.; Kohout, M.; Martin Pendas, A.: Decay Rate of Correlated Real-Space Delocalization Measures: Insights into Chemical Bonding and Mott Transitions from Hydrogen Chains. Journal of Chemical Theory and Computation 12 (7), S. 3053 - 3062 (2016)
  8. 8.
    Zeitschriftenartikel
    Grin, Y.; Armbrüster, M.; Baranov, A. I.; Finzel, K.; Kohout, M.; Ormeci, A.; Rosner, H.; Wagner, F. R.: Atomic interactions in the intermetallic catalyst GaPd. Molecular Physics 114 (7-8), S. 1250 - 1259 (2016)
  9. 9.
    Zeitschriftenartikel
    Kohout, M.: Atomic shell structure determined by the curvature of the electron position uncertainty. Molecular Physics 114 (7-8), S. 1297 - 1303 (2016)
  10. 10.
    Zeitschriftenartikel
    Boucher, B.; Halet, J.-F.; Kohout, M.: Cross-cluster transition-metal bonding in oblato-nido dimetallaboranes unveiled by topological analysis. Computational & Theoretical Chemistry 1068, S. 134 - 141 (2015)
  11. 11.
    Zeitschriftenartikel
    Cooper, D. L.; Ponec, R.; Kohout, M.: Are orbital-resolved shared-electron distribution indices and Cioslowski covalent bond orders useful for molecules? Molecular Physics 113 (0), S. 1682 - 1689 (2015)
  12. 12.
    Zeitschriftenartikel
    Esquivel, R. O.; Molina-Espíritu, M.; López-Rosa, S.; Soriano-Correa, C.; Barrientos-Salcedo, C.; Kohout, M.; Dehesa, J. S.: Predominant Information Quality Scheme for the Essential Amino Acids: An Information-Theoretical Analysis. ChemPhysChem 16 (12), S. 2571 - 2581 (2015)
  13. 13.
    Zeitschriftenartikel
    Gumeniuk, R.; Schnelle, W.; Burkhardt, U.; Borrmann, H.; Nicklas, M.; Ormeci, A.; Kohout, M.; Leithe-Jasper, A.; Grin, Y.: ThPt2: A New Representative of Close Packed Tetragonal Structures. Inorganic Chemistry 54 (13), S. 6338 - 6346 (2015)
  14. 14.
    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)
  15. 15.
    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)
  16. 16.
    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)
  17. 17.
    Zeitschriftenartikel
    Baranov, A. I.; Ponec, R.; Kohout, M.: Domain-averaged Fermi-hole analysis for solids. 21, 214109, S. 214109-1 - 214109-12 (2012)
  18. 18.
    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)
  19. 19.
    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)
  20. 20.
    Zeitschriftenartikel
    Baranov, A. I.; Kohout, M.: Electron localization and delocalization indices for solids. Journal of Computational Chemistry 32 (10), S. 2064 - 2076 (2011)
 
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