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Title Relativistic coupled-cluster calculations of spectroscopic properties of copernicium and flerovium monoxides Author info Artem A. Kotov ... [et al.] Author Kotov Artem A. (40%)
Co-authors Kozhedub Yury S. (5%)
Glazov Dmitry A. (5%)
Iliaš Miroslav 1975- (40%) UMBFP08 - Katedra chémie
Pershina Valeria (5%)
Shabaev Vladimir M. (5%)
Source document ChemPhysChem. Vol. 24, no. 6 (2023), pp. 1-9. - Weinheim : Wiley-VCH, 2023 Keywords relativistické výpočty kvantovo-chemické výpočty molekuly - molecules DIRAC (softvér) - DIRAC (software) Form. Descr. články - journal articles Language English Country Germany Annotation Calculations of spectroscopic properties of the CnO and FlO molecules are performed using ab initio all-electron 4c- and 2c-relativistic coupled-cluster approaches with single, double, and perturbative triple excitations. URL Link na plný text Public work category ADC No. of Archival Copy 52962 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika 
article
Title Properties and reactivity of hydroxides of group 13 elements In, Tl, and Nh from molecular and periodic DFT calculations Author info Valeria Pershina, Miroslav Iliaš Author Pershina Valeria (25%)
Co-authors Iliaš Miroslav 1975- (75%) UMBFP08 - Katedra chémie
Source document Inorganic Chemistry. Vol. 58, no. 15 (2019), pp. 9866-9873. - Washington, DC : The American Chemical Society, 2019 Keywords adsorpcia - adsorption obnoviteľné zdroje energie - renewable energy sources relativistické výpočty DFT metóda chémia - chemistry Form. Descr. články - journal articles Language English Country United States of America Annotation Adsorption energies, Eads, of gaseous hydroxides of In, Tl, and the superheavy element Nh on surfaces of Teflon and gold are predicted using molecular and periodic relativistic DFT calculations URL Link na plný text Public work category ADC No. of Archival Copy 45918 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika 
unrecognised
Title Theoretical predictions of properties and volatility of chlorides and oxychlorides of group-4 elements. I. Electronic structures and properties of MCl4 and MOCl2 (M = Ti, Zr, Hf, and Rf) Par.title Teoretické predpovede vlastností a prchavosti chloridov a oxychloridov z prvkov 4.skupiny I. Elektrónové štruktúry a vlastnosti MCl4 a MOCl4 (M = Ti, Zr, Hf, and Rf) Author info V. Pershina, A. Borschevsky, M. Iliaš Author Pershina Valeria (30%)
Co-authors Borschevsky Anastasia (30%)
Iliaš Miroslav 1975- (40%) UMBFP08 - Katedra chémie
Source document The Journal of Chemical Physics. Vol. 141, no. 6 (2014), pp. 064314-064314 [1-8]. - New York : American Institute of Physics, 2014 Keywords relativistické výpočty metóda funkcionálu hustoty correlated relativistic calculations density functional method Language English Country United States of America systematics 52 Annotation Relativistic, infinite order exact two-component, density functional theory electronic structure calculations were performed for MCl4 and MOCl2 of group-4 elements Ti, Zr, Hf, and element 104, Rf, with the aim to predict their behaviour in gas-phase chromatography experiments. RfCl4 and RfOCl2 were shown to be less stable than their lighter homologs in the group, tetrachlorides and oxychlorides of Zr and Hf, respectively. The oxychlorides turned out to be stable as a bent structure, though the stabilization energy with respect to the flat one (C 2v) is very small. The trend in the formation of the tetrachlorides from the oxychlorides in group 4 is shown to be Zr < Hf < Rf, while the one in the formation of the oxychlorides from the chlorides is opposite. All the calculated properties are used to estimate adsorption energy of these species on various surfaces in order to interpret results of gas-phase chromatography experiments, as is shown in Paper II Public work category ADC No. of Archival Copy 30580 Repercussion category RUSAKOVA, Irina L. - RUSAKOV, Yurii Yu - KRIVDIN, Leonid B. Theoretical grounds of relativistic methods for calculation of spin spin coupling constants in nuclear magnetic resonance spectra. In Russian chemical reviews. ISSN 0036-021X, 2016, vol. 85, no. 4, pp. 356-426.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised