Publications of M. Kohout

Journal Article (58)

2007
Journal Article
Kohout, M.: Bonding indicators from electron pair density functionals. Faraday Discussions 135, pp. 43 - 54 (2007)
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)
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)
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)
Journal Article
Kohout, M.; Wagner, F. R.; Grin, Y.: Atomic Shells From the Electron Localizability in Momentum Space. International Journal of Quantum Chemistry 106 (7), pp. 1499 - 1507 (2006)
Journal Article
Ormeci, A.; Rosner, H.; Wagner, F. R.; Kohout, M.; Grin, Y.: Electron Localization Function in Full-Potential Representation for Crystalline Materials. The Journal of Physical Chemistry A 110 (3), pp. 1100 - 1105 (2006)
2005
Journal Article
Bronger, W.; Kniep, R.; Kohout, M.: Zur Raumchemie des Wasserstoffs in binären und ternären Metallhydriden. Zeitschrift für Anorganische und Allgemeine Chemie 631 (2-3), pp. 265 - 271 (2005)
Journal Article
Kohout, M.; Pernal, K.; Wagner, F. R.; Grin, Y.: Electron localizability indicator for correlated wavefunctions. II Antiparallel-spin pairs. Theoretical Chemistry Accounts 113 (5), pp. 287 - 293 (2005)
2004
Journal Article
Bronger, W.; Kniep, R.; Kohout, M.: Volume Chemistry of Nitrogen in Binary Metal Nitrides and Subnitrides. Zeitschrift für Anorganische und Allgemeine Chemie 630 (1), pp. 117 - 121 (2004)
Journal Article
Carrillo-Cabrera, W.; Čurda, J.; Peters, K.; Kohout, M.; Schnering, H. G. v.: Pentalanthanum ethenide(4-) digermanide(4-), La5(C2)Ge2. Zeitschrift für Anorganische und Allgemeine Chemie 630 (13-14), pp. 2186 - 2190 (2004)
Journal Article
Kohout, M.: A Measure of Electron Localizability. International Journal of Quantum Chemistry 97 (1), pp. 651 - 658 (2004)
Journal Article
Kohout, M.; Pernal, K.; Wagner, F. R.; Grin, Y.: Electron localizability indicator for correlated wavefunctions. I. Parallel-spin pairs. Theoretical Chemistry Accounts 112 (5-6), pp. 453 - 459 (2004)
2003
Journal Article
Tsirelson, V.; Stash, A.; Kohout, M.; Rosner, H.; Mori, H.; Sato, S.; Lee, S.; Yamamoto, A.; Tajima, S.; Grin, Y.: Features of the electron density in magnesium diboride: reconstruction from X-ray diffraction data and comparison with TB-LMTO and FPLO calculations. Acta Crystallographica Section B-Structural Science 59, pp. 575 - 583 (2003)
2002
Journal Article
Hochrein, O.; Kohout, M.; Schnelle, W.; Kniep, R.: Li4Sr2[Cr2N6]: Ein Hexanitridodichromat (V). Zeitschrift für Anorganische und Allgemeine Chemie 628 (12), pp. 2738 - 2743 (2002)
Journal Article
Kohout, M.: On the Relationship between the One-Electron and Bohm's Quantum Potential. International Journal of Quantum Chemistry 87 (1), pp. 12 - 14 (2002)
Journal Article
Kohout, M.; Wagner, F. R.; Grin, Y.: Electron localization function for transition-metal compounds. Theoretical Chemistry Accounts 108 (3), pp. 150 - 156 (2002)
2001
Journal Article
Kohout, M.: Occupation Numbers for Atomic Shells in Direct Space Bounded by the Maxima of the One-Electron Potential. International Journal of Quantum Chemistry 83, pp. 324 - 331 (2001)
Journal Article
Kohout, M.; Wagner, F. R.; Grin, Y.: Elektronen-Lokalisierungs-Funktion in Bindungen mit Übergangsmetall-Beteiligung. MPG Jahrbuch, pp. 617 - 619 (2001)

Book Chapter (5)

2021
Book Chapter
Kohout, M.: Electron localizability indicator and bonding analysis with DGrid. In: Complementary Bonding Analysis, pp. 75 - 112 (Ed. Grabowsky, S.). De Gruyter, Berlin (2021)
2016
Book Chapter
Baranov, A.; Ponec, R.; Kohout, M.: Chemical bonding in solids: recovering chemical concepts in the realm of infinite periodic structures. In: Chemical Modelling: Volume 12, Vol. 12, pp. 53 - 83. The Royal Society of Chemistry, Cambridge (2016)
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