ReSpect: Relativistic spectroscopy DFT program package von Repisky, Michal, Komorovsky, Stanislav, Kadek, Marius, Konecny, Lukas, Ekström, Ulf, Malkin, Elena, Kaupp, Martin, Ruud, Kenneth, Malkina, Olga L., Malkin, Vladimir G.

Volltext

Four-component relativistic time-dependent density-functional theory using a stable noncollinear DFT ansatz applicable to both closed- and open-shell systems von Komorovsky, Stanislav, Cherry, Peter J., Repisky, Michal

Volltext

Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple von Knecht, Stefan, Repisky, Michal, Jensen, Hans Jørgen Aagaard, Saue, Trond

Volltext

Relativistic four-component linear damped response TDDFT for electronic absorption and circular dichroism calculations von Konecny, Lukas, Repisky, Michal, Ruud, Kenneth, Komorovsky, Stanislav

Volltext

Relativistic Spin–Orbit Heavy Atom on the Light Atom NMR Chemical Shifts: General Trends Across the Periodic Table Explained von Vícha, Jan, Komorovsky, Stanislav, Repisky, Michal, Marek, Radek, Straka, Michal

Volltext

Resolution-of-identity accelerated relativistic two- and four-component electron dynamics approach to chiroptical spectroscopies von Konecny, Lukas, Kadek, Marius, Komorovsky, Stanislav, Ruud, Kenneth, Repisky, Michal

Volltext

Relativistic Four-Component DFT Calculations of 1H NMR Chemical Shifts in Transition-Metal Hydride Complexes: Unusual High-Field Shifts Beyond the Buckingham–Stephens Model von Hrobárik, Peter, Hrobáriková, Veronika, Meier, Florian, Repiský, Michal, Komorovský, Stanislav, Kaupp, Martin

Volltext

Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approaches von Vícha, Jan, Novotný, Jan, Straka, Michal, Repisky, Michal, Ruud, Kenneth, Komorovsky, Stanislav, Marek, Radek

Volltext

Four-Component Relativistic Density Functional Theory Calculations of EPR g- and Hyperfine-Coupling Tensors Using Hybrid Functionals: Validation on Transition-Metal Complexes with... von Gohr, Sebastian, Hrobárik, Peter, Repiský, Michal, Komorovský, Stanislav, Ruud, Kenneth, Kaupp, Martin

Volltext

Laplace-transformed atomic orbital-based Møller–Plesset perturbation theory for relativistic two-component Hamiltonians von Helmich-Paris, Benjamin, Repisky, Michal, Visscher, Lucas

Volltext

Excitation Energies from Real-Time Propagation of the Four-Component Dirac–Kohn–Sham Equation von Repisky, Michal, Konecny, Lukas, Kadek, Marius, Komorovsky, Stanislav, Malkin, Olga L, Malkin, Vladimir G, Ruud, Kenneth

Volltext

Communication: The absolute shielding scales of oxygen and sulfur revisited von Komorovsky, Stanislav, Repisky, Michal, Malkin, Elena, Ruud, Kenneth, Gauss, Jürgen

Volltext

Implementation of Relativistic Coupled Cluster Theory for Massively Parallel GPU-Accelerated Computing Architectures von Pototschnig, Johann V, Papadopoulos, Anastasios, Lyakh, Dmitry I, Repisky, Michal, Halbert, Loïc, Severo Pereira Gomes, André, Jensen, Hans Jørgen Aa, Visscher, Lucas

Volltext

A comparison of two-component and four-component approaches for calculations of spin-spin coupling constants and NMR shielding constants of transition metal cyanides von Wodyński, Artur, Repiský, Michal, Pecul, Magdalena

Volltext

Fully relativistic calculations of NMR shielding tensors using restricted magnetically balanced basis and gauge including atomic orbitals von Komorovský, Stanislav, Repiský, Michal, Malkina, Olga L., Malkin, Vladimir G.

Volltext

Electron and nuclear spin polarization in Rb-Xe spin-exchange optical hyperpolarization von Hanni, Matti, Lantto, Perttu, Repiský, Michal, Mareš, Jiří, Saam, Brian, Vaara, Juha

Volltext

A fully relativistic method for calculation of nuclear magnetic shielding tensors with a restricted magnetically balanced basis in the framework of the matrix Dirac-Kohn-Sham equat... von Komorovský, Stanislav, Repiský, Michal, Malkina, Olga L, Malkin, Vladimir G, Malkin Ondík, Irina, Kaupp, Martin

Volltext

Dismutational and Global-Minimum Isomers of Heavier 1,4-Dimetallatetrasilabenzenes of Group 14 von Jana, Anukul, Huch, Volker, Repisky, Michal, Berger, Raphael J. F., Scheschkewitz, David

Volltext

A Combined Atomic Force Microscopy and Computational Approach for the Structural Elucidation of Breitfussin A and B: Highly Modified Halogenated Dipeptides from Thuiaria breitfussi von Hanssen, Kine Ø., Schuler, Bruno, Williams, Antony J., Demissie, Taye B., Hansen, Espen, Andersen, Jeanette H., Svenson, Johan, Blinov, Kirill, Repisky, Michal, Mohn, Fabian, Meyer, Gerhard, Svendsen, John-Sigurd, Ruud, Kenneth, Elyashberg, Mikhail, Gross, Leo, Jaspars, Marcel, Isaksson, Johan

Volltext

Relativistic four-component calculations of electronic g-tensors in the matrix Dirac–Kohn–Sham framework von Repiský, Michal, Komorovský, Stanislav, Malkin, Elena, Malkina, Olga L., Malkin, Vladimir G.

Volltext