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Link to: Competence Group  "Chemical Bonding"

Some publications:

- M. Kohout, "A Measure of Electron Localizability", Int. J. Quantum Chem. 2004, 97, 651-658.
 DOI: 10.1002/qua.10768

- M. Kohout, K. Pernal, F. R. Wagner, Yu. Grin, "Electron Localizability Indicator for Correlated Wavefunctions. I. Parallel-spin pairs", Theor. Chem. Acc. 2004, 112, 453-459.
 DOI: 10.1007/s00214-004-0615-y

- M. Kohout, K. Pernal, F. R. Wagner, Yu. Grin, "Electron Localizability Indicator for Correlated Wavefunctions. II. Antiparallel-spin Pairs", Theor. Chem. Acc. 2005, 113, 287-293.
 DOI: 10.1007/s00214-005-0671-y

- M. Kohout, F. R. Wagner, Yu. Grin, "Electron Localizability Indicator for Correlated wavefunctions. III: Singlet and Triplet Pairs", Theor. Chem. Acc. 2008, 119, 413-420.
 DOI: 10.1007/s00214-007-0396-1

- M. Kohout, F. R. Wagner, Yu. Grin, "Atomic Shells from Electron Localizability in Momentum Space", Int. J. Quantum Chem. 2006, 106, 1499-1507.
 DOI: 10.1002/qua.20925

- M. Kohout, "Bonding Indicators from electron pair density functionals", Faraday Discuss. 2007, 135, 43-54.
 DOI: 10.1039/b605951c

- F.R. Wagner, V. Bezugly, M. Kohout, Yu. Grin, "Charge Decomposition Analysis of the Electron Localizability Indicator --A Bridge Between the Orbital and Direct Space Representation of the Chemical Bond", Chem. Eur. J. 2007, 13, 5724-5741.
 DOI: 10.1002/chem.200700013

- F. R. Wagner, M. Kohout, Yu. Grin, "Direct Space Decomposition of ELI-D: Interplay of Charge Density and Pair-Volume Function for Different Bonding Situations", J. Phys. Chem. A 2008, 112, 9814-9828.
 DOI: 10.1021/jp8022315

- V. Bezugly, P. Wielgus, F. R. Wagner, M. Kohout, "Electron Localizability Indicators ELI and ELIA for the Argon Atom: the Case of Highly Correlated Wavefunctions", J. Comp. Chem. 2008, 29, 1198-1207.
 DOI: 10.1002/jcc.20875

- V. Bezugly, P. Wielgus, M. Kohout, F. R. Wagner, "Electron Localizability Indicators ELI-D and ELIA for Highly Correlated Wavefunctions of Homonuclear Dimers. I. Li₂, Be₂, B₂, and C₂", J. Comp. Chem. 2010, 31, 1504-1519.
 DOI: 10.1002/jcc.21437

- V. Bezugly, P. Wielgus, M. Kohout, F. R. Wagner, "Electron Localizability Indicators ELI-D and ELIA for Highly Correlated Wavefunctions of Homonuclear Dimers. II. N₂, O₂, F₂, and Ne₂", J. Comp. Chem. 2010, 31, 2273-2285.
 DOI: 10.1002/jcc.21519