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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 
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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 Relativistic study of nuclear-anapole-moment effects in diatomic molecules Par.title Relativistické štúdium jadrovo-anapólových efektov v dvojatómových molekulách Author info A. Borschevsky ... [et al.] Author Borschevsky Anastasia (40%)
Co-authors Iliaš Miroslav 1975- (40%) UMBFP08 - Katedra chémie
Dzuba V. A. (10%)
Flambaum V. V. (5%)
Schwerdtfeger Peter (5%)
Source document Physical Review A : covering atomic, molecular, and optical physics and quantum information. Vol. 88, no. 2 (2013), pp. [1-6]. - Maryland : American Physical Society, 2013 Keywords jadrovo-anapólový moment nuclear-anapole-moment relativistické efekty relativistic effects dvojatómové molekuly diatomic molecules Language English Country United States of America systematics 54 Annotation Nuclear-spin-dependent (NSD) parity violating effects are studied for a number of diatomic molecules using relativistic Hartree-Fock and density-functional theory and accounting for core polarization effects. Heavy diatomic molecules are good candidates for the successful measurement of the nuclear anapole moment, which is the dominant NSD parity violation term in heavy elements URL Link na plný text Public work category ADC No. of Archival Copy 26478 Repercussion category SKRIPNIKOV, L. V. - KUDASHOV, A. D. - PETROV, A. N. - TITOV, A. V. Search for parity- and time-and-parity-violation effects in lead monofluoride (PbF) : Ab initio molecular study. In Physical review A. ISSN 1050-2947, 2014, vol. 90, no. 6, article no. D64501.
KUDASHOV, A. D. - PETROV, A. N. - SKRIPNIKOV, L. V. et al. Ab initio study of radium monofluoride (RaF) as a candidate to search for parity- and time-and-parity-violation effects. In Physical review A. ISSN 1050-2947, 2014, vol. 90, no. 5, article no. D52513.
GLASSMAN, Zachary - MAWHORTER, Richard - GRABOW, Jens-Uwe et al. The hyperfine interaction in the odd isotope of ytterbium fluoride, (YbF)-Yb-171. In Journal of molecular spectroscopy. ISSN 0022-2852, 2014, vol. 300, pp. 7-11.
ISAEV, T. A. - BERGER, R. Periodic trends in parity-violating hyperfine coupling constants of open-shell diatomic molecules. In Journal of molecular spectroscopy. ISSN 0022-2852, 2014, vol. 300, pp. 26-30.
CAHN, S. B. - AMMON, J. - KIRILOV, E. et al. Zeeman-tuned rotational level-crossing spectroscopy in a diatomic free radical. In Physical review letters. ISSN 0031-9007, 2014, vol. 112, no. 16, article no. 163002.
SKRIPNIKOV, L. V. - PETROV, A. N. - TITOV, A. V. - MAWHORTER, R. J. - BAUM, A. L. - SEARS, T. J. - GRABOW, J-U. Further investigation of g factors for the lead monofluoride ground state. In Physical review A. ISSN 1050-2947, 2015, vol. 92, no. 3, article no. 032508.
CHOI, J. - ELLIOTT, D. S. Measurement scheme and analysis for weak ground-state-hyperfine-transition moments through two-pathway coherent control. In Physical review A. ISSN 2469-9926, 2016, vol. 93, no. 2.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised
Title Spektroskopické a elektrické vlastnosti molekúl FCu, FAg a FAu: porovnávacie štúdium korelačných a relativistických efektov Par.title Spectroscopic and electric properties of FCu, FAg and FAu: comparative study of correlation and relativistic effects Author info Miroslav Iliaš Author Iliaš Miroslav 1975- (100%) UMBFP08 - Katedra chémie
Source document Acta Universitatis Matthiae Belii, 14 : séria chémia. S. 51-67. - Banská Bystrica : Univerzita Mateja Bela, Fakulta prírodných vied, 2012 / Tölgyessy Juraj ; Skoršepa Marek 1976- ; Kyseľ Ondrej 1937- ; Silný Peter ; Hroncová Emília 1977- ; Šeršeň František Keywords korelačné efekty relativistické efekty porovnávacie štúdium Language Slovak Country Slovak Republic systematics 54 Annotation Predpovedané sú vybrané spektroskopické a elektrické vlastnosti série dvojatómových molekúl FCu, FAg a FAu. Takisto je analyzovaný väzbový charakter a úloha relativistických a korelačných efektov. Ukázalo sa, že užitočné je porovnať odlišné relativistické efekty v nami prezentovenej sérii FMe a v nedávno počítanej sérii molekúl AlMe. V týchto porovnaniach sa ukazuje užitočným použiť elektrické vlastnosti. Demonštrovali sme, že v sérii FMe je väzba iónová, kým v AlMe sérii sa blíži kovalentému charakteru. Public work category AED No. of Archival Copy 23454 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ article
Title Zahrnutie relativistických efektov vo výpočtoch vlastností chemických systémov - metódy a aplikácie Subtitle habilitačná práca Author info Miroslav Iliaš Author Iliaš Miroslav 1975- (100%) UMBFP08 - Katedra chémie
Corporation Prírodovedecká fakulta Issue data Banská Bystrica : Univerzita Matej Bela , 2012. - 80 s. Keywords relativistické efekty počítačová chémia teoretická chémia chemické systémy Language Slovak Country Slovak Republic systematics 54 Public work category DAI No. of Archival Copy 26464 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ unrecognised
Title DIRAC – softvér budúcnosti teoretického chemika Par.title DIRAC - software of the future for theoretical chemist Author info Miroslav Iliaš Author Iliaš Miroslav 1975- (100%) UMBFP08 - Katedra chémie
Source document Acta Universitatis Matthiae Belii : séria chémia, 13. S. 58-62. - Banská Bystrica : Univerzita Mateja Bela, Fakulta prírodných vied, 2011 / Tölgyessy Juraj ; Skoršepa Marek 1976- ; Ladomerský Juraj 1948- ; Hroncová Emília 1977- ; Kysel Ondrej ; Antušek Andrej ; Šeršeň František ; Silný Peter Keywords softvér - software DIRAC (softvér) - DIRAC (software) kvantová chémia - quantum chemistry počítačová chémia výpočty relativistické efekty Language Slovak Country Slovak Republic systematics 54 Annotation Systém DIRAC je určený pre štvor-, dvoj- a jednokomponentné relativistické a nerelativistické kvantovo-chemické výpočty, či už postavené na ab initio vlnovej funkcii, alebo na báze teórie funkcionálu hustoty. V článku uvediem princípy niektorých základných teoretických metód, pretavených do výpočtových možností DIRACu, i číselné výstupy. Rovnako zmienim aj aspekty informačno-technologické, ovplyvňujúce ďalší vývoj tohoto softvéru. Public work category BEF No. of Archival Copy 20233 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ unrecognised
Title Analysis of parity violation in chiral molecules Par.title Analýza porušení parity v chirálnych molekulách Author info Radovan Bast ...[et al.] Author Bast Radovan
Co-authors Koers Anton
Gomes Andre Severo Pereira
Iliaš Miroslav 1975- UMBFP08 - Katedra chémie
Vischer Lukas
Schwerdtfeger Peter
Saue Trond
Source document Physical Chemistry Chemical Physics. Vol. 13, no. 3 (2011), pp. 864-876. - Cambridge : The Royal Society of Chemistry (RSC), 2013 Note Bibl.: s. 974-876 Keywords chiralita chirality porušenie parity parity violation relativistické efekty relativistic effects homochiralita homochirality Language English Country Great Britian systematics 54 Annotation Analýza malých energetických rozdielov medzi enantiomérmi v kontexte relativistických efektov. Public work category ADC No. of Archival Copy 18034 Repercussion category BARRON, Laurence D. Cosmic chirality both true and false. In Chirality. ISSN 0899-0042, 2012, vol. 24, no. 12, pp. 957-958.
BARRON, Laurence D. From cosmic chirality to protein structure : lord Kelvin's legacy. In Chirality. ISSN 0899-0042, 2012, vol. 24, no. 11, pp. 879-893.
HARA, Takaaki - SENAMI, Masato - TACHIBANA, Akitomo. Electron spin torque in atoms. In Physics letters A. ISSN 0375-9601, 2012, vol. 376, no. 17, pp. 1434-1441.
ARCISAUSKAITE, Vaida - KNECHT, Stefan - SAUER, Stephan P. A. - HEMMINGSEN, Lars. Electric field gradients in Hg compounds: Molecular orbital (MO) analysis and comparison of 4-component and 2-component (ZORA) methods. In Physical chemistry chemical physics. ISSN 1463-9076, 2012, vol. 14, no. 46, pp. 16070-16079.
VIEDMA, Cristobal - CINTAS, Pedro. On the Chiral homogeneity of nature : from atoms to small molecules. In Israel journal of chemistry. ISSN 0021-2148, 2011, vol. 51, no. 10, pp. 997-1006.
BELPASSI, Leonardo - STORCHI, Loriano - QUINEY, Harry M. - TARANTELLI, Francesco. Recent advances and perspectives in four-component Dirac-Kohn-Sham calculations. In Physical chemistry chemical physics. ISSN 1463-9076, 2011, vol. 13, no. 27, pp. 12368-12394.
GONZALO, Isabel - BARGUENO, Pedro. Stabilization of chiral molecules by decoherence and environment interactions in the gas phase. In Physical chemistry chemical physics. ISSN 1463-9076, 2011, vol. 13, no. 38, pp. 17130-17134.
MACHATA, Peter - HERICH, Peter - LUSPAI, Karol - BUCINSKY, Lukas et al. Redox reactions of nickel, copper, and cobalt complexes with "noninnocent" dithiolate ligands : combined in situ spectroelectrochemical and theoretical study. In Organometallics. ISSN 0276-7333, 2014, vol. 33, no. 18, pp. 4846-4859.
PELLONI, Stefano - FAGLIONI, Francesco - LAZZERETTI, Paolo. Parity violation energies of C4H4X2 molecules for X = O, S, Se, Te and Po. In Molecular physics. ISSN 0026-8976, 2013, vol. 111, no. 16-17, pp. 2387-2391.
BARRON, Laurence David. True and false chirality and absolute enantioselection. In Rendiconti lincei-scienze fisiche e naturali. ISSN 2037-4631, 2013, vol. 24, no. 3, pp. 179-189.
PELLONI, Stefano - FAGLIONI, Francesco - LAZZERETTI, Paolo. Chiral discrimination via nuclear magnetic resonance spectroscopy. In Rendiconti lincei-scienze fisiche e naturali. ISSN 2037-4631, 2013, vol. 24, no. 3, pp. 283-289.
MALCEK, Michal - BUCINSKY, Lukas - BISKUPIC, Stanislav - JAYATILAKA, Dylan. The quasirelativistic contact interaction and effective electron and spin densities at the nucleus : a model based on weighting the electron density with the finite Gaussian nucleus model. In Chemical physics letters. ISSN 0009-2614, 2013, vol. 580, pp. 152-159.
WAN, Yong - GEBERT, Florian - WOLF, Fabian - SCHMIDT, Piet O. Efficient sympathetic motional-ground-state cooling of a molecular ion. In Physical review A. ISSN 1050-2947, 2015, vol. 91, no. 4, article no. 043425.
HORNY, Lubos - QUACK, Martin. Computation of molecular parity violation using the coupled-cluster linear response approach. In Molecular physics. ISSN 0026-8976, 2015, vol. 113, no. 13-14, pp. 1768-1779.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika article