Search results
- 1.0507836 - ÚMCH 2020 RIV US eng J - Journal Article
Hušák, M. - Jegorov, A. - Czernek, Jiří - Rohlíček, J. - Žižková, S. - Vraspír, P. - Kolesa, P. - Fitch, A. - Brus, Jiří
Successful strategy for high degree of freedom crystal structure determination from powder X-ray diffraction data: a case study for selexipag form I with 38 DOF.
Crystal Growth & Design. Roč. 19, č. 8 (2019), s. 4625-4631. ISSN 1528-7483. E-ISSN 1528-7505
R&D Projects: GA MŠMT(CZ) LTAUSA18011
Institutional support: RVO:61389013
Keywords : powder X-ray diffraction * DFT methods
OECD category: Physical chemistry
Impact factor: 4.089, year: 2019
Method of publishing: Limited access
https://pubs.acs.org/doi/10.1021/acs.cgd.9b00517
Permanent Link: http://hdl.handle.net/11104/0298863 - 2.0448340 - ÚFCH JH 2016 RIV US eng J - Journal Article
Chlupatý, T. - Růžičková, Z. - Horáček, Michal - Alonso, M. - de Proft, F. - Kampová, H. - Brus, Jiří - Růžička, A.
Oxidative Additions of Homoleptic Tin(II) Amidinate.
Organometallics. Roč. 34, č. 3 (2015), s. 606-615. ISSN 0276-7333. E-ISSN 1520-6041
Institutional support: RVO:61388955 ; RVO:61389013
Keywords : oxidative additions * homoleptic Tin(II) amidinate * DFT methods
Subject RIV: CF - Physical ; Theoretical Chemistry; CD - Macromolecular Chemistry (UMCH-V)
Impact factor: 4.186, year: 2015
Permanent Link: http://hdl.handle.net/11104/0250077 - 3.0423986 - ÚOCHB 2014 RIV US eng J - Journal Article
Gutten, Ondrej - Rulíšek, Lubomír
Predicting the stability constants of metal-ion complexes from first principles.
Inorganic Chemistry. Roč. 52, č. 18 (2013), s. 10347-10355. ISSN 0020-1669. E-ISSN 1520-510X
Institutional support: RVO:61388963
Keywords : stability constants * solvation energy * metal-ion complexation * theoretical calculations * DFT methods
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.794, year: 2013
Permanent Link: http://hdl.handle.net/11104/0230152 - 4.0392899 - ÚOCHB 2014 RIV US eng J - Journal Article
Stanchev, Stancho - Mitkov, J. - Georgieva, M. - Zlatkov, A.
DFT study of the physicochemical characteristics and spectral behavior of new 8-substituted 1,3,7-trimethylxanthines.
International Journal of Quantum Chemistry. Roč. 113, č. 9 (2013), s. 1384-1393. ISSN 0020-7608. E-ISSN 1097-461X
Institutional support: RVO:61388963
Keywords : caffeine derivates * quantum chemical properties * spectral properties * DFT methods
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.166, year: 2013
Permanent Link: http://hdl.handle.net/11104/0221663 - 5.0377373 - ÚOCHB 2013 RIV GB eng J - Journal Article
Rokob, Tibor András - Srnec, Martin - Rulíšek, Lubomír
Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives.
Dalton Transactions. Roč. 41, č. 19 (2012), s. 5754-5768. ISSN 1477-9226. E-ISSN 1477-9234
Institutional research plan: CEZ:AV0Z40550506
Keywords : DFT methods * theoretical spectroscopy * bioinorganic chemistry * physico-chemical properties * QM/MM calculations * wave-function methods
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.806, year: 2012
Permanent Link: http://hdl.handle.net/11104/0209544