Search results
- 1.0532381 - ÚOCHB 2021 RIV DE eng J - Journal Article
Vícha, Jan - Švec, P. - Růžičková, Z. - Samsonov, M. A. - Bártová, Kateřina - Růžička, A. - Straka, Michal - Dračínský, Martin
Experimental and Theoretical Evidence of Spin‐Orbit Heavy Atom on the Light Atom 1H NMR Chemical Shifts Induced through H⋅⋅⋅I− Hydrogen Bond.
Chemistry - A European Journal. Roč. 26, č. 40 (2020), s. 8698-8702. ISSN 0947-6539. E-ISSN 1521-3765
R&D Projects: GA ČR(CZ) GA20-01472S; GA MŠMT(CZ) LTAUSA19148
Institutional support: RVO:61388963
Keywords : DFT calculations * hydrogen bonding * NMR spectroscopy * relativistic effects * spin-orbit coupling
OECD category: Organic chemistry
Impact factor: 5.236, year: 2020
Method of publishing: Limited access
https://doi.org/10.1002/chem.202001532
Permanent Link: http://hdl.handle.net/11104/0310883 - 2.0467194 - ÚOCHB 2017 RIV US eng J - Journal Article
Vícha, J. - Marek, R. - Straka, Michal
High-Frequency H-1 NMR Chemical Shifts of Sn-II and Pb-II Hydrides Induced by Relativistic Effects: Quest for Pb-II Hydrides.
Inorganic Chemistry. Roč. 55, č. 20 (2016), s. 10302-10309. ISSN 0020-1669. E-ISSN 1520-510X
Institutional support: RVO:61388963
Keywords : hydrides of TlI and PbII * high-frequency 1H chemical shifts * relativistic effects
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.857, year: 2016
Permanent Link: http://hdl.handle.net/11104/0265307 - 3.0466395 - FZÚ 2017 RIV NL eng C - Conference Paper (international conference)
Drchal, Václav - Kudrnovský, Josef - Turek, Ilja
Relativistic effects on electron transport in magnetic alloys.
Physics Procedia, vol. 75. Amsterdam: Elsevier, 2015 - (Labarta, A.), s. 948-955. ISSN 1875-3892.
[International Conference on Magnetism /20./. Barcelona (ES), 05.07.2015-10.07.2015]
R&D Projects: GA ČR GA15-13436S
Institutional support: RVO:68378271 ; RVO:68081723
Keywords : relativistic effects * transversal transport * magnetic alloys
Subject RIV: BM - Solid Matter Physics ; Magnetism
Permanent Link: http://hdl.handle.net/11104/0264716 - 4.0463893 - ASÚ 2017 RIV DE eng J - Journal Article
Sanfrutos, M. - Miniutti, G. - Dovčiak, Michal - Agis-Gonzalez, B.
Eclipsing the innermost accretion disc regions in AGN.
Astronomische Nachrichten. Roč. 337, 4-5 (2016), s. 546-551. ISSN 0004-6337. E-ISSN 1521-3994
Institutional support: RVO:67985815
Keywords : accretion disks * black hole physics * relativistic effects
Subject RIV: BN - Astronomy, Celestial Mechanics, Astrophysics
Impact factor: 0.916, year: 2016
Permanent Link: http://hdl.handle.net/11104/0262976 - 5.0450027 - ÚOCHB 2016 RIV GB eng J - Journal Article
Vícha, J. - Novotný, J. - Straka, Michal - Repisky, M. - Ruud, K. - Komorovsky, S. - Marek, R.
Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approaches.
Physical Chemistry Chemical Physics. Roč. 17, č. 38 (2015), s. 24944-24955. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR(CZ) GA14-03564S
Institutional support: RVO:61388963
Keywords : NMR chemical shifts * transition metal complexes * relativistic effects * method calibration
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.449, year: 2015
http://pubs.rsc.org/en/content/articlepdf/2015/cp/c5cp04214c
Permanent Link: http://hdl.handle.net/11104/0251416 - 6.0425248 - ÚOCHB 2014 JP eng A - Abstract
Straka, Michal
Theoretical calculations of 129Xe NMR parameters.
5th JCS International Symposium on Theoretical Chemistry. Kyoto: -, 2013. Oi2.
[JCS International Symposium on Theoretical Chemistry /5./. 02.12.2013-06.12.2013, Nara]
Institutional support: RVO:61388963
Keywords : 129Xe NMR * relativistic effects * theoretical calculations
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0231161 - 7.0394735 - ÚOCHB 2014 RIV US eng J - Journal Article
Standara, Stanislav - Kulhánek, P. - Marek, R. - Straka, Michal
Xe-129 NMR chemical shift in Xe@C-60 calculated at experimental conditions: Essential role of the relativity, dynamics, and explicit solvent.
Journal of Computational Chemistry. Roč. 34, č. 22 (2013), s. 1890-1898. ISSN 0192-8651. E-ISSN 1096-987X
R&D Projects: GA ČR GA203/09/2037; GA ČR GA13-03978S
Grant - others:7th European Community Framework Program(XE) FP7-286154; CEITEC-Central European Institute of Technology (European Regional Development)(XE) CZ.1.05/1.1.00/02.0068; Operational Program Research and Development for Innovations(XE) CZ.1.05/3.2.00/08.0144
Institutional support: RVO:61388963
Keywords : Xe-129 NMR * Xe@C-60 * dynamical averaging * explicit solvent * relativistic effects
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.601, year: 2013
Permanent Link: http://hdl.handle.net/11104/0223099 - 8.0388661 - ÚOCHB 2013 RIV DE eng J - Journal Article
Standara, Stanislav - Kulhánek, P. - Marek, R. - Horníček, Jan - Bouř, Petr - Straka, Michal
Simulations of Xe-129 NMR chemical shift of atomic xenon dissolved in liquid benzene.
Theoretical Chemistry Accounts. Roč. 129, 3/5 (2011), s. 677-684. ISSN 1432-881X. E-ISSN 1432-2234
R&D Projects: GA ČR GA203/09/2037; GA ČR GAP208/11/0105
Grant - others:AV ČR(CZ) M200550902; European Reintegration Grant(XE) 230955; European Community(XE) 205872
Institutional research plan: CEZ:AV0Z40550506
Keywords : Xe-129 NMR chemical shift * dynamical averaging * density functional theory * Breit-Pauli perturbation theory * relativistic effects
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.162, year: 2011
Permanent Link: http://hdl.handle.net/11104/0217658 - 9.0380857 - ÚOCHB 2013 RIV GB eng J - Journal Article
Lantto, P. - Standara, Stanislav - Riedel, S. - Vaara, J. - Straka, Michal
Exploring new Xe-129 chemical shift ranges in HXeY compounds: hydrogen more relativistic than xenon.
Physical Chemistry Chemical Physics. Roč. 14, č. 31 (2012), s. 10944-10952. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR GA203/09/2037
Grant - others:GA MŠk(CZ) LM2010005; 7th European Framework Program(XE) 230955; CEITEC(XE) CZ.1.05/1.1.00/02.0068
Institutional research plan: CEZ:AV0Z40550506
Keywords : 129Xe NMR * novel Xe compounds * relativistic effects * rare-gas * ab-initio * NMR properties
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.829, year: 2012
Permanent Link: http://hdl.handle.net/11104/0211465 - 10.0348306 - 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