An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation von Ilias, Miroslav, Saue, Trond

Volltext

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 Co... von Pershina, Valeria, Iliaš, Miroslav, Yakushev, Alexander

Volltext

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 von Iliaš, Miroslav, Pershina, Valeria

Volltext

Properties and Reactivity of Hydroxides of Group 13 Elements In, Tl, and Nh from Molecular and Periodic DFT Calculations von Pershina, Valeria, Iliaš, Miroslav

Volltext

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 von Pershina, Valeria, Iliaš, Miroslav

Volltext

Hexacarbonyls of Mo, W, and Sg: Metal–CO Bonding Revisited von Iliaš, Miroslav, Pershina, Valeria

Volltext

The molecular mean-field approach for correlated relativistic calculations von Sikkema, Jetze, Visscher, Lucas, Saue, Trond, Iliaš, Miroslav

Volltext

Reactivity of Ts and At oxides and oxyhydrides with a gold surface from periodic DFT calculations von Ryzhkov, Anton, Pershina, Valeria, Iliaš, Miroslav, Shabaev, Vladimir

Volltext

Hyperfine Structure Constants on the Relativistic Coupled Cluster Level with Associated Uncertainties von Haase, Pi A. B, Eliav, Ephraim, Iliaš, Miroslav, Borschevsky, Anastasia

Volltext

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 von Ryzhkov, Anton, Pershina, Valeria, Iliaš, Miroslav, Shabaev, V

Volltext

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

Volltext

Generating and grading 34 optimised norm-conserving Vanderbilt pseudopotentials for actinides and super-heavy elements in the PseudoDojo von Tantardini, Christian, Iliaš, Miroslav, Giantomassi, Matteo, Kvashnin, Alexander G., Pershina, Valeria, Gonze, Xavier

Volltext

Relativistic effects in atomic and molecular properties von Iliaš, Miroslav, Kellö, Vladimír, Urban, Miroslav

Volltext

Gauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theory von Ilias, Miroslav, Saue, Trond, Enevoldsen, Thomas, Jensen, Hans Jørgen Aa

Volltext

Mechanochemical Conversion of Aromatic Amines to Aryl Trifluoromethyl Ethers von Jakubczyk, Michał, Mkrtchyan, Satenik, Shkoor, Mohanad, Lanka, Suneel, Budzák, Šimon, Iliaš, Miroslav, Skoršepa, Marek, Iaroshenko, Viktor O.

Volltext

Grid Computing with Relativistic Quantum Chemistry Software von Ilias, Miroslav, Dobrucky, Miroslav

Volltext

Grid Computing with Relativistic Quantum Chemistry Software: Case Study of Code Adaptation and Effective Deployment von ILIAS, Miroslav, DOBRUCKY, Miroslav

Volltext

Relativistic effects in the intermolecular interaction-induced nuclear magnetic resonance parameters of xenon dimer von Hanni, Matti, Lantto, Perttu, Iliaš, Miroslav, Jensen, Hans Jørgen Aagaard, Vaara, Juha

Volltext

Relativistic Coupled‐Cluster Calculations of Spectroscopic Properties of Copernicium and Flerovium Monoxides von Kotov, Artem A., Kozhedub, Yury S., Glazov, Dmitry A., Iliaš, Miroslav, Pershina, Valeria, Shabaev, Vladimir M.

Volltext

Analysis of parity violation in chiral molecules von Bast, Radovan, Koers, Anton, Gomes, André Severo Pereira, Iliaš, Miroslav, Visscher, Lucas, Schwerdtfeger, Peter, Saue, Trond

Volltext