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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 
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Title A theoretical study of the adsorption behavior of superheavy 7p-elements and their compounds on a surface of gold in comparison with their lighter homologs Author info Anton Ryzhkov ... [et al.] Author Ryzhkov Anton (25%)
Co-authors Pershina Valeria (25%)
Iliaš Miroslav 1975- (25%) UMBFP08 - Katedra chémie
Shabaev Vladimir M. (25%)
Source document Physical Chemistry Chemical Physics. Vol. 25, no. 22 (2023), pp. 15362-15369. - Londýn : The Royal Society of Chemistry (RSC), 2023 Keywords chémia - chemistry superťažké prvky - superheavy elements absorpcia - absorption Form. Descr. články - journal articles Language English Country Great Britian URL Link na plný text Public work category ADC No. of Archival Copy 53208 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika article
Title Reactivity of group 13 elements Tl and element 113, Nh, and of their hydroxides with respect to various quartz surfaces from periodic relativistic DFT calculations Author info Miroslav Iliaš, Valeria Pershina Author Iliaš Miroslav 1975- (90%) UMBFP08 - Katedra chémie
Co-authors Pershina Valeria (10%)
Source document Inorganic Chemistry. Vol. 61, no. 40 (2022), s. 15910-15920. - Washington, DC : The American Chemical Society, 2022 Keywords absorpcia - absorption kremeň výpočty prvky Form. Descr. články - journal articles Language English Country United States of America Annotation Adsorpčné vlastnosti prvku 13. skupiny Tl a superťažkého prvku Nh, ako aj ich hydroxidov na rôznych modifikovaných povrchoch kremeňa, sú predpovedané na základe relativistických periodických výpočtov DFT pomocou softvéru BAND. Získané adsorpčné energie, Eads, molekúl MOH (M = Tl a Nh) svedčia o relatívne silnej interakcii hydroxidov so všetkými uvažovanými povrchmi kremeňa. URL Link na zdrojový dokument Public work category ADM No. of Archival Copy 52757 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika article
Title Reactivity of superheavy elements Cn and Fl and of their oxides in comparison with homologous species of Hg and Pb, respectively, towards gold and hydroxylated quartz surfaces Author info Valeria Pershina, Miroslav Iliaš Author Pershina Valeria (20%)
Co-authors Iliaš Miroslav 1975- (80%) UMBFP08 - Katedra chémie
Source document Dalton Transactions : the international journal for high quality, original research in inorganic and organometallic chemistry. Vol. 51, no. 18 (2022), pp. 7321-7332. - Cambridge : The Royal Society of Chemistry, 2022 Keywords ťažké kovy - heavy metals oxidy chemické reakcie - chemical reactions oxidačný proces Form. Descr. články - journal articles Language English Country Great Britian Annotation Adsorption energies, Eads, and other properties of atoms and oxides of the superheavy elements (SHEs) Cn and Fl, as well as of the homologous species of Hg and Pb, on Au(111) and fully hydroxylated quartz surfaces are predicted on the basis of 2c-DFT calculations and a periodic slab model using BAND software. URL Link na plný text Public work category ADC No. of Archival Copy 51674 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika article
Title Reactivity of the Superheavy Element 115, Mc, and Its Lighter Homologue, Bi, with Respect to Gold and Hydroxylated Quartz Surfaces from Periodic Relativistic DFT Calculations: A Comparison with Element 113, Nh Author info Valeria Pershina ... [et al.] Author Pershina Valeria (20%)
Co-authors Iliaš Miroslav 1975- (75%) UMBFP08 - Katedra chémie
Yakushev Alexander (5%)
Source document Inorganic Chemistry. Vol. 60, no. 13 (2021), pp. 9796-9804. - Washington, DC : The American Chemical Society, 2021 Keywords adsorpcia - adsorption DFT metóda relativistické efekty Form. Descr. články - journal articles Language English Country United States of America Annotation Adsorption energies (Eads) of the superheavy element (SHE) Mc, its lighterhomologue (Bi), as well as of another superheavy element Nh and some lighter homologuesof SHEs on gold and hydroxylated quartz surfaces are predicted via periodic relativisticdensity functional theory calculation. Public work category ADC No. of Archival Copy 50475 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika article
Title Carbonyl compounds of Rh, Ir, and Mt: electronic structure, bonding and volatility Author info Miroslav Iliaš, Valeria Pershina Author Iliaš Miroslav 1975- (85%) UMBFP08 - Katedra chémie
Co-authors Pershina Valeria (15%)
Source document Physical Chemistry Chemical Physics. Vol. 22, no. 33 (2020), pp. 18681-18694. - London : The Royal Society of Chemistry, 2020 Keywords kvantovo-chemické výpočty relativistické efekty Form. Descr. články - journal articles Language English Country Great Britian Annotation With the aim to render assistance to future experiments on the production and investigation of chemical properties of carbonyl compounds of element 109, Mt, calculations of the molecular properties of M(CO)4 and MH(CO)4, where M = Rh, Ir, and Mt, and of the products of their decomposition, M(CO)3 and MH(CO)3, were performed using relativistic Density Functional Theory and Coupled-Cluster methods implemented in the ADF, ReSpect and DIRAC software suites URL Link na zdrojový dokument Public work category ADC No. of Archival Copy 48258 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika 
unrecognised
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 Carbonyl compounds of Tc, Re, and Bh: Electronic structure, bonding, and volatility Author info V. Pershina, M. Iliaš Author Pershina Valeria (1%)
Co-authors Iliaš Miroslav 1975- (99%) UMBFP08 - Katedra chémie
Source document The Journal of Chemical Physics. Vol. 149, no. 20 (2018), pp. 1-13. - New York : American Institute of Physics, 2018 Keywords karbonylové zlúčeniny volatilita štruktúry chémia - chemistry Language English Country United States of America systematics 54 Annotation Calculations of molecular properties of M(CO)5 and MH(CO)5, where M = Tc, Re, and Bh, and of the products of their decomposition, M(CO)4 and MH(CO)4, were performed using density functional theory and coupled-cluster methods implemented in the relativistic program suits such as ADF, DIRAC, and ReSpect URL Link na plný text Public work category ADC No. of Archival Copy 43873 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised
Title Electronic structure and properties of MAu and MOH, where M = Tl and Nh: New data Author info V. Pershina, M. Iliaš Author Pershina Valeria (1%)
Co-authors Iliaš Miroslav 1975- (99%) UMBFP08 - Katedra chémie
Source document Chemical physics letters. Vol. 694 (2018), pp. 107-111. - Amsterdam : Elsevier B.V., 2018 Keywords elektrónová štruktúra elektrónové vlastnosti reaktivita - reaktivity volatilita Language English Country Netherlands systematics 54 Annotation Properties of the MAu and MOH (M = Tl and element 113, Nh) molecules were calculated using the 2c- DFT method. The obtained data are needed for evaluation of reactivity of Nh studied by gas-phase chromatography experiments. Results show that Nh should be less reactive (or more volatile) than Tl, both with respect to gold and the hydroxyl group. The reason for that are strong relativistic effects on the valence 7s and 7p electron shells. In difference to the atoms, NhOH may be less volatile than TlOH due to its larger both dipole moment and anisotropic polarizability URL Link na plný text Public work category ADC No. of Archival Copy 42181 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised
Title Penta- and tetracarbonyls of Ru, Os, and Hs: electronic structure, bonding, and volatility Author info V. Pershina, M. Iliaš Author Pershina Valeria (50%)
Co-authors Iliaš Miroslav 1975- (50%) UMBFP08 - Katedra chémie
Source document The Journal of Chemical Physics. Vol. 146, no. 18 (2017), art. no. 184306. - New York : American Institute of Physics, 2017 Keywords karbonylové zlúčeniny tetrakarbonyly - tetracarbonyls pentakarbonyly - pentacarbonyls Language English Country United States of America systematics 544 Annotation Calculations of the electronic structures and properties of M(CO)(5) and M(CO)(4), where M = Ru, Os, and Hs, have been performed using a variety of relativistic methods such as density functional theory and Dirac-Coulomb correlated ones implemented in program packages such as ADF, DIRAC, and ReSpect. The obtained results show that trends in spectroscopic properties of the M(CO)(5) species in group 8 follow the same pattern as that of other compounds of group 4 through group 8 elements. The calculated first M-CO bond dissociation energy (FBDE) of Hs(CO)(5) turned out to be significantly weaker than that of Os(CO)(5). This was obtained both at the scalar relativistic and spin-orbit levels of theory. The reason for that is the relativistic destabilization and the expansion of the 6d AOs, responsible for weaker sigma-forth and pi-back donations in the Hs compound. Thus, the FBDEs of M(CO)(5) have a Lambda-shape behavior in the row Ru-Os-Hs. The non-relativistic FBDEs steadily increase in this row. Using the results of the molecular calculations and a molecule-slab dispersion interaction model, the volatility of the group-8 carbonyls was estimated as adsorption enthalpies, Delta H-ads, on surfaces of quartz and Teflon used in gas-phase chromatography experiments. It was found that Hs(CO)(5) should be almost as volatile as the homologs; however, its interaction strength with these surfaces should be somewhat larger than that of both Ru(CO)(5) and Os(CO)(5), while the M(CO)(4) (M = Ru, Os, and Hs) molecules should be non-volatile. It will, therefore, be difficult to distinguish between group-8 M(CO)(5) species by measurements of their volatility as Delta H-ads on inert surfaces with error bars of similar to 4 kJ/mol. Published by AIP Publishing. Public work category ADC No. of Archival Copy 39962 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised