Electron Localizability Indicators

Chemical bonding in intermetallic compounds

Electron Pairs in Position Space,

M. Kohout, in: Struct. Bond. 170 (The Chemical Bond II), Ed. D.M.P. Mingos, p. 119-168, Springer, 2016.
Electron Localizability Indicators from Spinor Wavefunctions,

A. I. Baranov, J. Comp. Chem. 2014, 35, 565-585.
Beyond Standard Charge Density Topological Analysis,

A. Martin Pendas, M. Kohout, M. A. Blanco, E. Francisco, in: Modern Charge Density Analysis, Eds. C. Gatti, P. Macchi, p.303-358, Springer, 2012.
Electron Localizability Indicators ELI-D and ELIA for Highly Correlated Wavefunctions of Homonuclear Dimers. II. N₂, O₂, F₂, and Ne₂,

V. Bezugly, P. Wielgus, M. Kohout, F. R. Wagner, J. Comp. Chem. 2010, 31, 2273-2285.
Electron Localizability Indicators ELI-D and ELIA for Highly Correlated Wavefunctions of Homonuclear Dimers. I. Li₂, Be₂, B₂, and C₂,

V. Bezugly, P. Wielgus, M. Kohout, F. R. Wagner, J. Comp. Chem. 2010, 31, 1504-1519.
Electron Localizability Indicators ELI and ELIA for the Argon Atom: the Case of Highly Correlated Wavefunctions,

V. Bezugly, P. Wielgus, F. R. Wagner, M. Kohout, J. Comp. Chem. 2008, 29, 1198-1207.
Direct Space Decomposition of ELI-D: Interplay of Charge Density and Pair-Volume Function for Different Bonding Situations,

F. R. Wagner, M. Kohout, Yu. Grin, J. Phys. Chem. A 2008, 112, 9814-9828.
Charge Decomposition Analysis of the Electron Localizability Indicator --A Bridge Between the Orbital and Direct Space Representation of the Chemical Bond,

F.R. Wagner, V. Bezugly, M. Kohout, Yu. Grin, Chem. Eur. J. 2007, 13, 5724-5741.
Bonding Indicators from Electron Pair Density Functionals,

M. Kohout, Faraday Discuss. 2007, 135, 43-54.
Atomic Shells from Electron Localizability in Momentum Space,

M. Kohout, F. R. Wagner, Yu. Grin, Int. J. Quantum Chem. 2006, 106, 1499-1507.
Electron Localizability Indicator for Correlated wavefunctions. III: Singlet and Triplet Pairs,

M. Kohout, F. R. Wagner, Yu. Grin, Theor. Chem. Acc. 2008, 119, 413-420.
Electron Localizability Indicator for Correlated Wavefunctions. II. Antiparallel-Spin Pairs,

M. Kohout, K. Pernal, F. R. Wagner, Yu. Grin, Theor. Chem. Acc. 2005, 113, 287-293.
Electron Localizability Indicator for Correlated Wavefunctions. I. Parallel-Spin Pairs,

M. Kohout, K. Pernal, F. R. Wagner, Yu. Grin, Theor. Chem. Acc. 2004, 112, 453-459.
A Measure of Electron Localizability,

M. Kohout, Int. J. Quantum Chem. 2004, 97, 651-658.