Delocalization Indices and Fermi Orbitals

Chemical bonding in intermetallic compounds

• Decay Rate of Correlated Real-Space Delocalization Measures: Insights into Chemical Bonding and Mott Transitions from Hydrogen Chains,
  Gallo-Bueno, M. Kohout, A. Martin-Pendas, J. Chem. Theor. Comput. 2016, 12, 3053-3062.
• Chemical bonding in solids: recovering chemical concepts in the realm of infinite periodic structures,
  A. I. Baranov, R. Ponec, M. Kohout, Chem. Modell. 2016, 12, 53-83.
• Are orbital-resolved shared-electron distribution indices and Cioslowski covalent bond orders useful for molecules?,
  D. L. Cooper, R. Ponec, M. Kohout, Mol. Phys. 2015, 113, 1682-1689.
• Position-Space Bonding Indicators for Hexaborides of Alkali, Alkaline-Earth, and Rare-Earth Metals in Comparison to the Molecular Crystal K₂[B₆H₆],
  C. Börrnert, Yu. Grin, F. R. Wagner, Z. Anorg. Allg. Chem. 2013, 639, 2013-2024.
• Domain-averaged Fermi-hole Analysis for Solids,
  A. I. Baranov, R. Ponec, M. Kohout, J. Chem. Phys. 2012, 137, 214109-1-12.
• Electron Localization and Delocalization Indices for Solids,
  A. I. Baranov, M. Kohout, J. Comp. Chem. 2011, 32, 2064-2076.