Search results
- 1.0399710 - ÚFCH JH 2014 RIV US eng J - Journal Article
Kvapilová, Hana - Hoskovcová, Irena - Kayanuma, M. - Daniel, CH. - Záliš, Stanislav
Electronic Excitations in Fischer-Type Cr and W Aminocarbene Complexes: A Combined ab Initio and Experimental Study.
Journal of Physical Chemistry A. Roč. 117, č. 45 (2013), s. 11456-11463. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA MŠMT LD11086
Institutional support: RVO:61388955
Keywords : METAL CARBENE COMPLEXES * FLASH-PHOTOLYSIS * BASIS-SETS
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.775, year: 2013
Permanent Link: http://hdl.handle.net/11104/0226947 - 2.0384548 - ÚFCH JH 2013 RIV US eng J - Journal Article
Heydová, Radka - Gindensperger, E. - Romano, R. - Sýkora, Jan - Vlček, Antonín - Záliš, Stanislav - Daniel, CH.
Spin–Orbit Treatment of UV–vis Absorption Spectra and Photophysics of Rhenium(I) Carbonyl–Bipyridine Complexes: MS-CASPT2 and TD-DFT Analysis.
Journal of Physical Chemistry A. Roč. 116, č. 46 (2012), s. 11319-11329. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA MŠMT LD11086
Institutional support: RVO:61388955
Keywords : spin-orbit treatment * induced radiationless transitions * ab-initio potentials
Subject RIV: CG - Electrochemistry
Impact factor: 2.771, year: 2012
Permanent Link: http://hdl.handle.net/11104/0215316 - 3.0358472 - ÚFCH JH 2012 RIV NL eng J - Journal Article
Baková, Radka - Chergui, M. - Daniel, CH. - Vlček, Antonín - Záliš, Stanislav
Relativistic effects in spectroscopy and photophysics of heavy-metal complexes illustrated by spin–orbit calculations of [Re(imidazole)(CO)3(phen)]+.
Coordination Chemistry Reviews. Roč. 255, 7-8 (2011), s. 975-989. ISSN 0010-8545. E-ISSN 1873-3840
R&D Projects: GA MŠMT(CZ) ME10124; GA MŠMT LD11086
Institutional research plan: CEZ:AV0Z40400503
Keywords : rhenium * carbonyl * diimine
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 12.110, year: 2011
Permanent Link: http://hdl.handle.net/11104/0196506 - 4.0181599 - UFCH-W 20030026 RIV CZ eng J - Journal Article
Záliš, Stanislav - Vlček, Antonín - Daniel, CH.
The Character of Low-Lying Excited States of Mixed-Ligand Metal Carbonyls. TD-DFT and CASSCF/CASPT2 Study of [W(CO)4L] (L = ethylenediamine, N, N'-di-alkyl-1,4-diazabutadiene) and [W(CO)5L] (L = pyridine, 4-cyanopyridine).
Collection of Czechoslovak Chemical Communications. Roč. 68, č. 1 (2003), s. 89-104. ISSN 0010-0765
R&D Projects: GA MŠMT OC D14.20
Institutional research plan: CEZ:AV0Z4040901
Keywords : time dependent density functional * UV-VIS spectroscopy * DFT calculations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.041, year: 2003
Permanent Link: http://hdl.handle.net/11104/0078142 - 5.0181273 - UFCH-W 20010191 RIV US eng J - Journal Article
Turki, M. - Daniel, CH. - Záliš, Stanislav - Vlček, Antonín - Slageren van, J. - Stufkens, D. J.
UV-Visible Absorption Spectra of [Ru(E)(E')(CO)2(iPr-DAB)](E=E'=SnPh3 or Cl; E=SnPh3 or Cl, E'=CH3; iPr-DAB=N,N'-Di-isopropyl-1,4-diaza-1,3-butadiene): Combination of CASSCF/CASPT2 and TD-DFT Calculations.
Journal of the American Chemical Society. Roč. 123, č. 46 (2001), s. 11431-11440. ISSN 0002-7863. E-ISSN 1520-5126
R&D Projects: GA MŠMT OC D14.20
Institutional research plan: CEZ:AV0Z4040901
Keywords : diimine complexes * UV-Vis spectra * CASSCF/CASPT2 and TD-DFT calculations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 6.079, year: 2001
Permanent Link: http://hdl.handle.net/11104/0077856 - 6.0180701 - UFCH-W 990116 RIV GB eng J - Journal Article
Záliš, Stanislav - Daniel, CH. - Vlček, Antonín
Structural and Electronic Changes Accompanying Reduction of Cr(CO)4(bpy) to its Radical Anion: A Quantum Chemical Interpretation of Spectroelectrochemical Experiments.
Journal of the Chemical Society - Dalton Transactions. č. 17 (1999), s. 3081-3086. ISSN 0300-9246
R&D Projects: GA MŠMT OC D4.20
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.310, year: 1999
Permanent Link: http://hdl.handle.net/11104/0077345 - 7.0180192 - UFCH-W 970051 RIV US eng J - Journal Article
Guillaumont, D. - Daniel, CH. - Vlček, Antonín
Electronic Structure of the Lowest Excited States of Cr(CO)4(2,2'-bipyridine): a CASSCF/CASPT2 Analysis.
Inorganic Chemistry. Roč. 36, č. 8 (1997), s. 1684-1688. ISSN 0020-1669. E-ISSN 1520-510X
R&D Projects: GA MŠMT OC D4.20
Impact factor: 2.736, year: 1997
Permanent Link: http://hdl.handle.net/11104/0001756