| Year |
Citation |
Score |
| 2021 |
Menéndez Crespo D, Wagner FR, Francisco E, Martín Pendás Á, Grin Y, Kohout M. Interacting Quantum Atoms Method for Crystalline Solids. The Journal of Physical Chemistry. A. 125: 9011-9025. PMID 34596415 DOI: 10.1021/acs.jpca.1c06574 |
0.31 |
|
| 2019 |
Finzel K, Kohout M. A study of the basis set dependence of the bifunctional expression of the non-interacting kinetic energy for atomic systems Computational and Theoretical Chemistry. 1155: 56-60. DOI: 10.1016/J.Comptc.2019.03.022 |
0.325 |
|
| 2018 |
Finzel K, Kohout M. A fragment-based approximation of the Pauli kinetic energy Theoretical Chemistry Accounts. 137. DOI: 10.1007/S00214-018-2395-9 |
0.313 |
|
| 2018 |
Poddig H, Donath T, Gebauer P, Finzel K, Kohout M, Wu Y, Schmidt P, Doert T. Rare Earth Metal Polytellurides RE
Te1.8
(RE
= Gd, Tb, Dy) - Directed Synthesis, Crystal and Electronic Structures, and Bonding Features Zeitschrift FüR Anorganische Und Allgemeine Chemie. 644: 1886-1896. DOI: 10.1002/Zaac.201800382 |
0.374 |
|
| 2017 |
Kohout M. Electron pairing over domains Acta Crystallographica Section a Foundations and Advances. 73: C1437-C1437. DOI: 10.1107/S2053273317081396 |
0.319 |
|
| 2016 |
Gallo-Bueno A, Kohout M, Martín Pendás A. Decay rate of correlated real space delocalization measures: insights into chemical bonding and Mott transitions from Hydrogen chains. Journal of Chemical Theory and Computation. PMID 27253199 DOI: 10.1021/Acs.Jctc.6B00139 |
0.33 |
|
| 2016 |
Checinska L, Mebs S, Ośmiałowski B, Zakrzewska A, Ejsmont K, Kohout M. Tuning the electronic properties of the dative N-B bond with associated O-B interaction - the electron localizability indicator from X-ray wavefunction refinement. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 27145972 DOI: 10.1002/Cphc.201600223 |
0.471 |
|
| 2015 |
Gumeniuk R, Schnelle W, Burkhardt U, Borrmann H, Nicklas M, Ormeci A, Kohout M, Leithe-Jasper A, Grin Y. ThPt2: A New Representative of Close Packed Tetragonal Structures. Inorganic Chemistry. PMID 26102602 DOI: 10.1021/Acs.Inorgchem.5B00669 |
0.402 |
|
| 2015 |
Kohout M. Atomic shell structure determined by the curvature of the electron position uncertainty Molecular Physics. 1-7. DOI: 10.1080/00268976.2015.1114164 |
0.494 |
|
| 2015 |
Cooper DL, Ponec R, Kohout M. New insights from domain-averaged Fermi holes and bond order analysis into the bonding conundrum in C2 Molecular Physics. 1-15. DOI: 10.1080/00268976.2015.1112925 |
0.397 |
|
| 2015 |
Grin Y, Armbrüster M, Baranov AI, Finzel K, Kohout M, Ormeci A, Rosner H, Wagner FR. Atomic interactions in the intermetallic catalyst GaPd Molecular Physics. DOI: 10.1080/00268976.2015.1093664 |
0.42 |
|
| 2015 |
Cooper DL, Ponec R, Kohout M. Are orbital-resolved shared-electron distribution indices and Cioslowski covalent bond orders useful for molecules? Molecular Physics. DOI: 10.1080/00268976.2015.1004377 |
0.407 |
|
| 2015 |
Boucher B, Halet JF, Kohout M. Cross-cluster transition-metal bonding in oblato-nido dimetallaboranes unveiled by topological analysis Computational and Theoretical Chemistry. 1068: 134-141. DOI: 10.1016/J.Comptc.2015.06.029 |
0.372 |
|
| 2013 |
Finzel K, Kohout M. How does the ambiguity of the electronic stress tensor influence its ability to reveal the atomic shell structure Theoretical Chemistry Accounts. 132: 1-13. DOI: 10.1007/S00214-013-1392-2 |
0.39 |
|
| 2013 |
Wagner FR, Baranov AI, Grin Y, Kohout M. A position-space view on chemical bonding in metal diborides with AlB 2 type of crystal structure Zeitschrift Fur Anorganische Und Allgemeine Chemie. 639: 2025-2035. DOI: 10.1002/Zaac.201200523 |
0.38 |
|
| 2012 |
Baranov AI, Ponec R, Kohout M. Domain-averaged Fermi-hole analysis for solids. The Journal of Chemical Physics. 137: 214109. PMID 23231219 DOI: 10.1063/1.4768920 |
0.401 |
|
| 2012 |
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. TM7TM'6B8 (TM = Ta, Nb; TM' = Ru, Rh, Ir): new compounds with [B6] ring polyanions. Inorganic Chemistry. 51: 7472-83. PMID 22725845 DOI: 10.1021/Ic201978N |
0.364 |
|
| 2012 |
Finzel K, Grin Y, Kohout M. Chemical bonding descriptors based on electron density inhomogeneity measure: A comparison with ELI-D Theoretical Chemistry Accounts. 131: 1-8. DOI: 10.1007/S00214-012-1106-1 |
0.445 |
|
| 2011 |
Baranov AI, Kohout M. Electron localization and delocalization indices for solids. Journal of Computational Chemistry. 32: 2064-76. PMID 21538404 DOI: 10.1002/Jcc.21784 |
0.466 |
|
| 2011 |
Wagner K, Kohout M. Atomic shell structure based on inhomogeneity measures of the electron density Theoretical Chemistry Accounts. 128: 39-46. DOI: 10.1007/S00214-010-0745-3 |
0.472 |
|
| 2010 |
Bezugly V, Wielgus P, Kohout M, Wagner FR. Electron localizability indicators ELI-D and ELIA for highly correlated wavefunctions of homonuclear dimers. II. N2, O2, F2, and Ne2. Journal of Computational Chemistry. 31: 2273-85. PMID 20340107 DOI: 10.1002/Jcc.21519 |
0.417 |
|
| 2010 |
Bezugly V, Wielgus P, Kohout M, Wagner FR. Electron localizability indicators ELI-D and ELIA for highly correlated wavefunctions of homonuclear dimers. I. Li2, Be2, B2, and C2. Journal of Computational Chemistry. 31: 1504-19. PMID 20020484 DOI: 10.1002/jcc.21437 |
0.343 |
|
| 2010 |
Baranov AI, Kohout M. Topological analysis of real space properties for the solid-state full-potential APW DFT method Journal of Physics and Chemistry of Solids. 71: 1350-1356. DOI: 10.1016/J.Jpcs.2010.06.005 |
0.407 |
|
| 2010 |
BINDER H, DUTTLINGER I, LOOS H, LOCKE K, PFITZNER A, FLAD H, SAVIN A, KOHOUT M. ChemInform Abstract: Synthesis and Vibrational Spectroscopic Investigation of (H3B-Se-Se- BH3)2- and (H3B-μ2-Se(B2H5))-. Crystal Structure and Theoretical Investigation of the Molecular Structure of (H3B-μ2-Se(B2H5))-. Cheminform. 26: no-no. DOI: 10.1002/chin.199527030 |
0.59 |
|
| 2009 |
Sichevych O, Kohout M, Schnelle W, Borrmann H, Cardoso-Gil R, Schmidt M, Burkhardt U, Grin Y. EuTM(2)Ga(8) (TM = Co, Rh, Ir) - a contribution to the chemistry of the CeFe(2)Al(8)-type compounds. Inorganic Chemistry. 48: 6261-70. PMID 19469500 DOI: 10.1021/Ic900573W |
0.322 |
|
| 2008 |
Wagner FR, Kohout M, Grin Y. Direct space decomposition of ELI-D: interplay of charge density and pair-volume function for different bonding situations. The Journal of Physical Chemistry. A. 112: 9814-28. PMID 18795765 DOI: 10.1021/Jp8022315 |
0.438 |
|
| 2008 |
Baranov AI, Kohout M. Electron localizability for hexagonal element structures. Journal of Computational Chemistry. 29: 2161-71. PMID 18432614 DOI: 10.1002/Jcc.20985 |
0.397 |
|
| 2008 |
Bezugly V, Wielgus P, Wagner FR, Kohout M, Grin Y. Electron localizability indicators ELI and ELIA: the case of highly correlated wavefunctions for the argon atom. Journal of Computational Chemistry. 29: 1198-207. PMID 18069661 DOI: 10.1002/Jcc.20875 |
0.479 |
|
| 2008 |
Veremchuk I, Mori T, Prots Y, Schnelle W, Leithe-Jasper A, Kohout M, Grin Y. Synthesis, chemical bonding and physical properties of RERhB4 (RE=Y, Dy-Lu) Journal of Solid State Chemistry. 181: 1983-1991. DOI: 10.1016/J.Jssc.2008.04.028 |
0.388 |
|
| 2008 |
Kohout M, Wagner FR, Grin Y. Electron localizability indicator for correlated wavefunctions. III: Singlet and triplet pairs Theoretical Chemistry Accounts. 119: 413-420. DOI: 10.1007/S00214-007-0396-1 |
0.377 |
|
| 2008 |
Baranov A, Kohout M, Wagner FR, Grin Y, Kniep R, Bronger W. On the volume chemistry of solid compounds: The legacy of Wilhelm Biltz Zeitschrift Fur Anorganische Und Allgemeine Chemie. 634: 2747-2753. DOI: 10.1002/Zaac.200800331 |
0.445 |
|
| 2007 |
Wagner FR, 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 (Weinheim An Der Bergstrasse, Germany). 13: 5724-41. PMID 17458839 DOI: 10.1002/Chem.200700013 |
0.451 |
|
| 2007 |
Kohout M. Bonding indicators from electron pair density functionals. Faraday Discussions. 135: 43-54; discussion 12. PMID 17328423 DOI: 10.1039/B605951C |
0.445 |
|
| 2007 |
Baranov A, Kohout M, Wagner FR, Grin Y, Bronger W. Spatial chemistry of the aluminium-platinum compounds: A quantum chemical approach Zeitschrift Fur Kristallographie. 222: 527-531. DOI: 10.1524/Zkri.2007.222.10.527 |
0.368 |
|
| 2007 |
Müller C, Flad HJ, Kohout M, Reinhold J. Quantum Monte Carlo calculation of correlation effects on bond orders Theoretical Chemistry Accounts. 117: 41-48. DOI: 10.1007/S00214-006-0131-3 |
0.614 |
|
| 2006 |
Ormeci A, Rosner H, Wagner FR, Kohout M, Grin Y. Electron localization function in full-potential representation for crystalline materials. The Journal of Physical Chemistry. A. 110: 1100-5. PMID 16420014 DOI: 10.1021/Jp054727R |
0.425 |
|
| 2006 |
Grin Y, Wagner FR, Armbrüster M, Kohout M, Leithe-Jasper A, Schwarz U, Wedig U, Georg von Schnering H. CuAl2 revisited: Composition, crystal structure, chemical bonding, compressibility and Raman spectroscopy Journal of Solid State Chemistry. 179: 1707-1719. DOI: 10.1016/J.Jssc.2006.03.006 |
0.465 |
|
| 2006 |
Kohout M, Wagner FR, Grin Y. Atomic shells from the electron localizability in momentum space International Journal of Quantum Chemistry. 106: 1499-1507. DOI: 10.1002/Qua.20925 |
0.461 |
|
| 2005 |
Kohout M, Pernal K, Wagner FR, Grin Y. Electron localizability indicator for correlated wavefunctions. II Antiparallel-spin pairs Theoretical Chemistry Accounts. 113: 287-293. DOI: 10.1007/S00214-005-0671-Y |
0.389 |
|
| 2005 |
Bronger W, Kniep R, Kohout M. Volume chemistry of hydrogen in binary and ternary metal hydrides | Zur raumchemie des wasserstoffs in binären und ternären metallhydriden Zeitschrift Fur Anorganische Und Allgemeine Chemie. 631: 265-271. DOI: 10.1002/Zaac.200400382 |
0.375 |
|
| 2004 |
Carrillo-Cabrera W, ?urda J, Peters K, Kohout M, Von A HGS. Pentalanthanum ethenide(4-) digermanide(4-), La5(C 2)Ge2 Zeitschrift Fur Anorganische Und Allgemeine Chemie. 630: 2186-2190. DOI: 10.1002/Zaac.200400190 |
0.307 |
|
| 2004 |
Bronger W, Kniep R, Kohout M. Volume Chemistry of Nitrogen in Binary Metal Nitrides and Subnitrides Zeitschrift Fur Anorganische Und Allgemeine Chemie. 630: 117-121. DOI: 10.1002/Zaac.200300311 |
0.332 |
|
| 2004 |
Kohout M. A measure of electron localizability International Journal of Quantum Chemistry. 97: 651-658. DOI: 10.1002/Qua.10768 |
0.381 |
|
| 2003 |
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: 575-83. PMID 14586076 DOI: 10.1107/S0108768103012072 |
0.483 |
|
| 2002 |
Kohout M, Wagner FR, Grin Y. Electron localization function for transition-metal compounds Theoretical Chemistry Accounts. 108: 150-156. DOI: 10.1007/S00214-002-0370-X |
0.46 |
|
| 2002 |
Kohout M. On the relationship between the one-electron and Bohm's quantum potential International Journal of Quantum Chemistry. 87: 12-14. DOI: 10.1002/Qua.10050 |
0.363 |
|
| 2002 |
Hochrein O, Kohout M, Schnelle W, Kniep R. Li4Sr2[Cr2N6]: A hexanitridodichromate(V) | Li4Sr2[Cr2N6]: Ein hexanitridodichromat(V) Zeitschrift Fur Anorganische Und Allgemeine Chemie. 628: 2738-2743. DOI: 10.1002/1521-3749(200212)628:12<2738::Aid-Zaac2738>3.0.Co;2-P |
0.316 |
|
| 2001 |
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: 324-331. DOI: 10.1002/Qua.1071 |
0.474 |
|
| 1997 |
Kohout M, Savin A. Influence of core-valence separation of electron localization function Journal of Computational Chemistry. 18: 1431-1439. DOI: 10.1002/(Sici)1096-987X(199709)18:12<1431::Aid-Jcc1>3.0.Co;2-K |
0.659 |
|
| 1996 |
Kohout M, Savin A. Atomic shell structure and electron numbers International Journal of Quantum Chemistry. 60: 875-882. DOI: 10.1002/(Sici)1097-461X(1996)60:4<875::Aid-Qua10>3.0.Co;2-4 |
0.682 |
|
| 1996 |
Kohout M, Savin A. Atomic shell structure and electron numbers International Journal of Quantum Chemistry. 60: 875-882. |
0.377 |
|
| 1995 |
Binder H, Duttlinger I, Loos H, Locke K, Pfitzner A, Flad H, Savin A, Kohout M. Darstellung und schwingungsspektroskopische Untersuchung von [H3B?Se?Se?BH3]2? und [H3B-?2-Se(B2H5)]? Kristallstruktur und theoretische Untersuchung der Molek�lstruktur von [H3B-?2-Se(B2H5)]? Zeitschrift F�R Anorganische Und Allgemeine Chemie. 621: 400-404. DOI: 10.1002/Zaac.19956210310 |
0.617 |
|
| 1991 |
Kohout M, Savin A, Preuss H. Contribution to the electron distribution analysis. I. Shell structure of atoms The Journal of Chemical Physics. 95: 1928-1942. DOI: 10.1063/1.460989 |
0.709 |
|
| 1991 |
Kohout M, Savin A, Preuss H. Contribution to the electron distribution analysis. I. Shell structure of atoms The Journal of Chemical Physics. 95: 1928-1942. |
0.364 |
|
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