Kohout M - Search Results

1

Electron localizability indicators ELI and ELIA: the case of highly correlated wavefunctions for the argon atom.

Bezugly V, Wielgus P, Wagner FR, Kohout M, Grin Y. Bezugly V, et al. Among authors: kohout m. J Comput Chem. 2008 Jun;29(8):1198-207. doi: 10.1002/jcc.20875. J Comput Chem. 2008. PMID: 18069661

2

Charge decomposition analysis of the electron localizability indicator: a bridge between the orbital and direct space representation of the chemical bond.

Wagner FR, Bezugly V, Kohout M, Grin Y. Wagner FR, et al. Among authors: kohout m. Chemistry. 2007;13(20):5724-41. doi: 10.1002/chem.200700013. Chemistry. 2007. PMID: 17458839

3

Direct space decomposition of ELI-D: interplay of charge density and pair-volume function for different bonding situations.

Wagner FR, Kohout M, Grin Y. Wagner FR, et al. Among authors: kohout m. J Phys Chem A. 2008 Oct 9;112(40):9814-28. doi: 10.1021/jp8022315. Epub 2008 Sep 17. J Phys Chem A. 2008. PMID: 18795765

4

Electron localizability indicators ELI-D and ELIA for highly correlated wavefunctions of homonuclear dimers. I. Li2, Be2, B2, and C2.

Bezugly V, Wielgus P, Kohout M, Wagner FR. Bezugly V, et al. Among authors: kohout m. J Comput Chem. 2010 May;31(7):1504-19. doi: 10.1002/jcc.21437. J Comput Chem. 2010. PMID: 20020484

5

Electron localizability indicators ELI-D and ELIA for highly correlated wavefunctions of homonuclear dimers. II. N2, O2, F2, and Ne2.

Bezugly V, Wielgus P, Kohout M, Wagner FR. Bezugly V, et al. Among authors: kohout m. J Comput Chem. 2010 Sep;31(12):2273-85. doi: 10.1002/jcc.21519. J Comput Chem. 2010. PMID: 20340107

6

Interacting Quantum Atoms Method for Crystalline Solids.

Menéndez Crespo D, Wagner FR, Francisco E, Martín Pendás Á, Grin Y, Kohout M. Menéndez Crespo D, et al. Among authors: kohout m. J Phys Chem A. 2021 Oct 14;125(40):9011-9025. doi: 10.1021/acs.jpca.1c06574. Epub 2021 Oct 1. J Phys Chem A. 2021. PMID: 34596415 Free PMC article.

7

Electron localization function in full-potential representation for crystalline materials.

Ormeci A, Rosner H, Wagner FR, Kohout M, Grin Y. Ormeci A, et al. Among authors: kohout m. J Phys Chem A. 2006 Jan 26;110(3):1100-5. doi: 10.1021/jp054727r. J Phys Chem A. 2006. PMID: 16420014

8

TM7TM'6B8 (TM = Ta, Nb; TM' = Ru, Rh, Ir): new compounds with [B6] ring polyanions.

Zheng Q, Kohout M, Gumeniuk R, Abramchuk N, Borrmann H, Prots Y, Burkhardt U, Schnelle W, Akselrud L, Gu H, Leithe-Jasper A, Grin Y. Zheng Q, et al. Among authors: kohout m. Inorg Chem. 2012 Jul 16;51(14):7472-83. doi: 10.1021/ic201978n. Epub 2012 Jun 22. Inorg Chem. 2012. PMID: 22725845

9

ThPt2: A New Representative of Close Packed Tetragonal Structures.

Gumeniuk R, Schnelle W, Burkhardt U, Borrmann H, Nicklas M, Ormeci A, Kohout M, Leithe-Jasper A, Grin Y. Gumeniuk R, et al. Among authors: kohout m. Inorg Chem. 2015 Jul 6;54(13):6338-46. doi: 10.1021/acs.inorgchem.5b00669. Epub 2015 Jun 23. Inorg Chem. 2015. PMID: 26102602

10

Sr(2)Ni(3)--a strontium subnickelide?

Höhn P, Agrestini S, Baranov A, Hoffmann S, Kohout M, Nitsche F, Wagner FR, Kniep R. Höhn P, et al. Among authors: kohout m. Chemistry. 2011 Mar 14;17(12):3347-51. doi: 10.1002/chem.201002867. Epub 2011 Feb 15. Chemistry. 2011. PMID: 21328499 No abstract available.

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