Výsledky vyhľadávania
Názov Systematic study and uncertainty evaluation of P, T-odd molecular enhancement factors in BaF Aut.údaje Pi A. B. Haase, Diewertje J. Doeglas ... [et al.] Autor Haase Pi A. B. (5%)
Spoluautori J. Doeglas Diewertje (5%)
Boeschoten Alexander (5%)
Eliav Efraim (5%)
Iliaš Miroslav 1975- (5%) UMBFP08 - Katedra chémie
Aggarwal Parul (5%)
Bethlem H. L. (5%)
Borschevsky Anastasia (5%)
Esajas Kevin (5%)
Hao Yongliang (5%)
Hoekstra Steven (5%)
Marshall Virginia R. (5%)
Meijknecht Thomas B. (5%)
Mooij Maarten C. (5%)
Steinebach Kees (5%)
Timmermans Rob G. E. (5%)
Touwen Anno P. (5%)
Ubachs Wim (5%)
Willmann Lorenz (5%)
Yin Yanning (5%)
Zdroj.dok. The Journal of Chemical Physics. Vol. 155, no. 3 (2021), pp. [034309-1-034309-14]. - New York : American Institute of Physics, 2021 Kľúč.slová BaF dipólový moment elektrónové vlastnosti Form.deskr. články - journal articles Jazyk dok. angličtina Krajina Spojené štáty Anotácia In this work, we use the finite field relativistic coupled cluster approach to calculate the Wd and Ws parameters in the ground state of the BaF molecule. URL Link na plný text Kategória publikačnej činnosti ADC Číslo archívnej kópie 50734 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika 
článok
Title The Journal of Chemical Physics Issue data New York : American Institute of Physics , 2021 ISSN 0021-96061089-7690 Form. Descr. časopisy - journals Year, No. Vol. 155 no. 3 (2021) Language English Country United States of America URL Link na zdrojový dokument Public work category GII Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References - PERIODIKÁ - Súborný záznam periodika (1) - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika ARTICLES 2021: Systematic study and uncertainty evaluation of P, T-odd molecular enhancement factors in BaF 
časopis
Title The DIRAC code for relativistic molecular calculations Author info Trond Saue, Radovan Bast ... [et al.] Author Saue Trond (5%)
Co-authors Bast Radovan (3%)
Gomes André Severo Pereira (3%)
Jensen Hans Jørgen Aa. (3%)
Visscher Lucas (3%)
Aucar Ignacio Agustín (3%)
Di Remigio Roberto (3%)
Dyall Kenneth G. (3%)
Eliav Ephraim (3%)
Fasshauer Elke (3%)
Fleig Timo (3%)
Halbert Loïc (3%)
Hedegård Erik Donovan (3%)
Helmich-Paris Benjamin (3%)
Iliaš Miroslav 1975- (20%) UMBFP08 - Katedra chémie
Jacob Christoph R. (3%)
Knecht Stefan (3%)
Laerdahl Jon K. (3%)
Vidal Marta L. (3%)
Nayak Malaya K. (3%)
Olejniczak Małgorzata (3%)
Olsen Jógvan Magnus Haugaard (3%)
Pernpointner Markus (3%)
Senjean Bruno (3%)
Shee Avijit (3%)
Sunaga Ayaki (3%)
van Stralen Joost N. P. (3%)
Source document The Journal of Chemical Physics. Vol. 152, no. 20 (2020), pp. 204104-1-204104-17. - New York : American Institute of Physics, 2020 Keywords DIRAC (softvér) - DIRAC (software) relativistická kvantová chémia molecular descriptors Form. Descr. články - journal articles Language English Country United States of America Annotation ABSTRACT DIRAC is a freely distributed general-purpose program system for one-, two-, and four-component relativistic molecular calculations at the level of Hartree–Fock, Kohn–Sham (including range-separated theory), multiconfigurational self-consistent-field, multireference configuration interaction, electron propagator, and various flavors of coupled cluster theory URL Link na plný text Public work category ADC No. of Archival Copy 47759 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika 
nerozpoznaný
Title The Journal of Chemical Physics Issue data New York : American Institute of Physics , 2020 ISSN 0021-96061089-7690 Form. Descr. časopisy - journals Year, No. Vol. 152 no. 20 (2020) Language English Country United States of America URL Link na zdrojový dokument Public work category GII Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References - PERIODIKÁ - Súborný záznam periodika (1) - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika ARTICLES 2020: The DIRAC code for relativistic molecular calculations časopis
Title The Journal of Chemical Physics Issue data New York : American Institute of Physics , 2018 ISSN 0021-9606 1089-7690 Form. Descr. časopisy - journals Year, No. Vol. 149 no. 20 (2018) Language English Country United States of America URL Link na zdrojový dokument Public work category GII Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References - PERIODIKÁ - Súborný záznam periodika (1) - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika ARTICLES 2018: Carbonyl compounds of Tc, Re, and Bh: Electronic structure, bonding, and volatility časopis
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 nerozpoznaný
Title The Journal of Chemical Physics Issue data New York : American Institute of Physics , 2017 ISSN 0021-96061089-7690 Form. Descr. časopisy - journals Year, No. Vol. 146 no. 18 (2017) Language English Country United States of America URL Link na zdrojový dokument Public work category GII Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References - PERIODIKÁ - Súborný záznam periodika (1) - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika ARTICLES 2017: Penta-and tetracarbonyls of Ru, Os, and Hs: electronic structure, bonding, and volatility časopis
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 nerozpoznaný
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 nerozpoznaný
Title The Journal of Chemical Physics Issue data New York : American Institute of Physics , 2014 ISSN 0021-96061089-7690 Form. Descr. časopisy - journals Year, No. Vol. 141 no. 6 (2014) Language English Country United States of America URL Link na zdrojový dokument Public work category GII Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References - PERIODIKÁ - Súborný záznam periodika (1) - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika ARTICLES 2014: Theoretical predictions of properties and volatility of chlorides and oxychlorides of group-4 elements. I. Electronic structures and properties of MCl4 and MOCl2 časopis