$\mathcal{CP}$-violation sensitivity of closed-shell radium-containing polyatomic molecular ions

Authors: Gaul, Konstantin, Hutzler, Nicholas R., Yu, Phelan, Jayich, Andrew M., Iliaš, Miroslav, Borschevsky, Anastasia

Source: Phys. Rev. A 109, 042819 (2024)

Subject Terms: Physics - Atomic Physics, High Energy Physics - Phenomenology, Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2312.11687

Generating and grading 34 Optimized Norm-Conserving Vanderbilt Pseudopotentials for Actinides and Super Heavy Elements in the PseudoDojo

Authors: Tantardini, Christian, Iliaš, Miroslav, Giantomassi, Matteo, Kvashnin, Alexander G., Pershina, Valeria, Gonze, Xavier

Source: Computer Physics Communications, 295, 109002 (2024)

Subject Terms: Condensed Matter - Materials Science, Physics - Computational Physics

Access URL: http://arxiv.org/abs/2309.02729

Systematic study and uncertainty evaluation of $P,T$-odd molecular enhancement factors in BaF

Authors: Haase, Pi A. B., Doeglas, Diewertje J., Boeschoten, Alexander, Eliav, Ephraim, Iliaš, Miroslav, Aggarwal, Parul, Bethlem, Hendrick L., Borschevsky, Anastasia, Esajas, Kevin, Hao, Yongliang, Hoekstra, Steven, Marshall, Virginia R., Meijknecht, Thomas B., Mooij, Maarten C., Steinebach, Kees, Timmermans, Rob G. E., Touwen, Anno, Ubachs, Wim, Willmann, Lorenz, Yin, Yanning

Subject Terms: Physics - Atomic Physics, Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2105.01132

Nuclear spin-dependent parity-violating effects in light polyatomic molecules

Authors: Hao, Yongliang, Navrátil, Petr, Norrgard, Eric B., Iliaš, Miroslav, Eliav, Ephraim, Timmermans, Rob G. E., Flambaum, Victor V., Borschevsky, Anastasia

Subject Terms: Physics - Atomic Physics, High Energy Physics - Phenomenology, Nuclear Theory

Access URL: http://arxiv.org/abs/2007.00922

The DIRAC code for relativistic molecular calculations

Authors: Saue, Trond, Bast, Radovan, Gomes, Andre Severo Pereira, Jensen, Hans Jørgen Aagaard, Visscher, Lucas, Aucar, Ignacio Agustın, Di Remigio, Roberto, Dyall, Kenneth G., Eliav, Ephraim, Faßhauer, Elke, Fleig, Timo, Halbert, Loıc, Hedegård, Erik Donovan, Helmich-Paris, Benjamin, Iliaš, Miroslav, Jacob, Christoph R., Knecht, Stefan, Laerdahl, Jon K, Vidal, Marta L., Nayak, Malaya K, Olejniczak, Małgorzata, Olsen, Jógvan Magnus Haugaard, Pernpointner, Markus, Senjean, Bruno, Shee, Avijit, Sunaga, Ayaki, van Stralen, Joost N. P.

Source: J. Chem. Phys. 152 (2020) 204104 (JCP Special Topic on Electronic Structure Software)

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2002.06121

Hyperfine structure constants on the relativistic coupled cluster level with associated uncertainties

Authors: Haase, Pi A. B., Eliav, Ephraim, Iliaš, Miroslav, Borschevsky, Anastasia

Subject Terms: Physics - Atomic Physics

Access URL: http://arxiv.org/abs/2002.00887

The nuclear anapole moment interaction in BaF from relativistic coupled cluster theory

Authors: Hao, Yongliang, Ilias, Miroslav, Eliav, Ephraim, Schwerdtfeger, Peter, Flambaum, Victor V., Borschevsky, Anastasia

Source: Phys. Rev. A 98, 032510 (2018)

Subject Terms: Physics - Atomic Physics

Access URL: http://arxiv.org/abs/1808.02771

Theoretical predictions of properties and adsorption behaviour of a superheavy element Ts and its lighter homolog At, and of their various gas-phase compounds, on hydroxylated quartz surfaces from periodic DFT calculations.

Authors: Iliaš, Miroslav^1,2 (AUTHOR), Pershina, Valeria² (AUTHOR) v.pershina@gsi.de

Source: Molecular Physics. Feb2025, Vol. 123 Issue 3, p1-13. 13p.

Subject Terms: *SUPERHEAVY elements, *DENSITY functional theory, *HYDROXIDES, *HYDRIDES, *OXIDES

Theoretical predictions of properties and adsorption behaviour of group 1 and 2 elements, including elements 119 and 120, on hydroxylated quartz surfaces from periodic DFT calculations.

Authors: Iliaš, Miroslav^1,2,3 (AUTHOR), Pershina, Valeria³ (AUTHOR) V.Pershina@gsi.de

Source: Molecular Physics. Jun2024, Vol. 122 Issue 12, p1-10. 10p.

Subject Terms: *QUARTZ, *ATOMIC orbitals, *COLUMN chromatography, *HIGH temperatures, *HYDROXIDES, *FORECASTING

Reactivity of Ts and At oxides and oxyhydrides with a gold surface from periodic DFT calculations.

Authors: Ryzhkov, Anton, Pershina, Valeria, Iliaš, Miroslav, Shabaev, Vladimir

Source: Physical Chemistry Chemical Physics (PCCP); 4/7/2024, Vol. 26 Issue 13, p9975-9983, 9p

Systematic study and uncertainty evaluation of P, T-odd molecular enhancement factors in BaF.

Authors: Haase, Pi A. B., Doeglas, Diewertje J., Boeschoten, Alexander, Eliav, Ephraim, Iliaš, Miroslav, Aggarwal, Parul, Bethlem, H. L., Borschevsky, Anastasia, Esajas, Kevin, Hao, Yongliang, Hoekstra, Steven, Marshall, Virginia R., Meijknecht, Thomas B., Mooij, Maarten C., Steinebach, Kees, Timmermans, Rob G. E., Touwen, Anno P., Ubachs, Wim, Willmann, Lorenz, Yin, Yanning

Source: Journal of Chemical Physics; 7/21/2021, Vol. 155 Issue 3, p1-14, 14p

Subject Terms: BARIUM fluoride, PARTICLE physics, ELECTRIC dipole moments, ELECTRIC measurements, ELECTRON configuration, POLAR molecules, DIATOMIC molecules, PARITY (Physics), ELECTRON impact ionization

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.

Authors: Ryzhkov, Anton, Pershina, Valeria, Iliaš, Miroslav, Shabaev, V.

Source: Physical Chemistry Chemical Physics (PCCP); 6/14/2023, Vol. 25 Issue 22, p15362-15370, 9p

Relativistic Coupled‐Cluster Calculations of Spectroscopic Properties of Copernicium and Flerovium Monoxides.

Authors: Kotov, Artem A., Kozhedub, Yury S., Glazov, Dmitry A., Iliaš, Miroslav, Pershina, Valeria, Shabaev, Vladimir M.

Source: ChemPhysChem; 3/14/2023, Vol. 24 Issue 6, p1-9, 9p

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.

Authors: Iliaš, Miroslav, Pershina, Valeria

Source: Inorganic Chemistry; 10/10/2022, Vol. 61 Issue 40, p15910-15920, 11p

Theoretical study of PbO and the PbO anion

Authors: Iliaš, Miroslav, Aa. Jensen, Hans Jørgen, Kellö, Vladimir, Roos, Björn O., Urban, Miroslav

Source: In Chemical Physics Letters 2005 408(4):210-215

Mechanochemical Conversion of Aromatic Amines to Aryl Trifluoromethyl Ethers.

Authors: Jakubczyk, Michał, Mkrtchyan, Satenik, Shkoor, Mohanad, Lanka, Suneel, Budzák, Šimon, Iliaš, Miroslav, Skoršepa, Marek, Iaroshenko, Viktor O.

Source: Journal of the American Chemical Society; 6/15/2022, Vol. 144 Issue 23, p10438-10445, 8p

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.

Authors: Pershina, Valeria¹ V.Pershina@gsi.de, Iliaš, Miroslav^2,3

Source: Dalton Transactions: An International Journal of Inorganic Chemistry. 5/14/2022, Vol. 51 Issue 18, p7321-7332. 12p.

Subject Terms: *SUPERHEAVY elements, *GOLD, *OXIDES, *QUARTZ, *SURFACE temperature, *SPECIES

Comparative study of electron correlation and relativistic effects in CuF, AgF, and AuF.

Authors: Iliaš, Miroslav, Furdik, Peter, Urban, Miroslav

Source: Journal of Physical Chemistry A; July 2 1998, Vol. 102 Issue 27, p5263-5268, 6p

Gauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theory.

Authors: Iliaš, Miroslav¹ ilias@utcpd.sk, Saue, Trond² tsaue@chimie.u-strasbg.fr, Enevoldsen, Thomas³, Jensen, Hans Jørgen Aa.³ hjj@ifk.sdu.dk

Source: Journal of Chemical Physics. 9/28/2009, Vol. 131 Issue 12, p124119. 13p. 4 Charts.

Subject Terms: *QUANTUM perturbations, *NUCLEAR magnetism, *ATOMIC orbitals, *QUANTUM theory, *QUANTUM chemistry, *NUCLEAR magnetic resonance

The molecular mean-field approach for correlated relativistic calculations.

Authors: Sikkema, Jetze, Visscher, Lucas, Saue, Trond, Iliaš, Miroslav

Source: Journal of Chemical Physics; 9/28/2009, Vol. 131 Issue 12, p124116, 9p, 6 Charts

Subject Terms: HARTREE-Fock approximation, MOLECULAR structure, ELECTRON transport, SPINOR analysis, WAVE mechanics