Search results
- 1.0538996 - FZÚ 2021 RIV GB eng J - Journal Article
Vénosová, B. - Kožíšková, J. - Kožíšek, J. - Herich, P. - Lušpai, K. - Petříček, Václav - Hartung, J. - Mueller, M. - Hübschle, C.B. - van Smaalen, S. - Bučinský, L.
Charge density of 4-methyl-3-[(tetrahydro-2H-pyran-2-yl)oxy]thiazole-2(3H)-thione. A comprehensive multipole refinement, maximum entropy method and density functional theory study.
Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials. Roč. 76, May (2020), s. 450-468. E-ISSN 2052-5206
R&D Projects: GA ČR(CZ) GA18-10504S
Institutional support: RVO:68378271
Keywords : quantum crystallography * maximum entropy method * multipole model * charge density * homolytic cleavage * quantum information crystallography * O-alkyl thiohydroxamate
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 2.266, year: 2020
Method of publishing: Limited access
https://doi.org/10.1107/S2052520620005533
Permanent Link: http://hdl.handle.net/11104/0318020 - 2.0501386 - FZÚ 2019 RIV GB eng J - Journal Article
Herich, P. - Bučinský, L. - Breza, M. - Gall, M. - Fronc, M. - Petříček, Václav - Kožíšek, J.
Electronic structure of two isostructural 'paddle-wheel' complexes: a comparative study.
Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials. Roč. 74, č. 6 (2018), s. 681-692. E-ISSN 2052-5206
R&D Projects: GA ČR(CZ) GA14-03276S
Institutional support: RVO:68378271
Keywords : electronic structure * charge density * valence-shell electron-pair repulsion (VSEPR) * quantum crystallography * classical coordination bond
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 6.732, year: 2018
Permanent Link: http://hdl.handle.net/11104/0293418 - 3.0424454 - ÚCHP 2014 RIV DE eng J - Journal Article
Bučinský, L. - Buchel, G.E. - Ponec, Robert - Rapta, P. - Breza, M. - Kožíšek, J. - Gall, M. - Biskupič, S. - Fronc, M. - Schiessl, K. - Cuzan, O. - Prodius, D. - Turta, C. - Shova, S. - Zajac, D.A. - Arion, V.B.
On the Electronic Structure of mer,trans-[RuCl3(1H-indazole)2(NO)], a Hypothetical Metabolite of the Antitumor Drug Candidate KP1019: An Experimental and DFT Study.
European Journal of Inorganic Chemistry. Roč. 14, MAY (2013), s. 2505-2519. ISSN 1434-1948. E-ISSN 1099-0682
R&D Projects: GA ČR GA203/09/0118
Grant - others:GA SK(SK) 1/0679/11; GA SK(SK) 1/0289/12; GA SK(SK) 1/0327/12; AAIM(AT) SK-03; ASF(AT) I 374-N19
Institutional support: RVO:67985858
Keywords : ruthenium * electronic structure * antitumor agents
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.965, year: 2013
Permanent Link: http://hdl.handle.net/11104/0230526 - 4.0348306 - ÚCHP 2011 RIV US eng J - Journal Article
Ponec, Robert - Bučinský, L. - Gatti, C.
Relativistic Effects on Metal-Metal Bonding. Comparison of the Performance of ECP and Scalar DKH Description on the Picture of Metal-Metal Bonding in Re2Cl8(2-).
Journal of Chemical Theory and Computation. Roč. 6, č. 10 (2010), s. 3113-3121. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GA203/09/0118
Grant - others:VEGA(SK) 1/0817/08; VEGA(SK) 1/0127/09; APVV(SK) 0093-07
Institutional research plan: CEZ:AV0Z40720504
Keywords : relativistic effects * metal-metal bonding
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.138, year: 2010
Permanent Link: http://hdl.handle.net/11104/0188869