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

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Effects of finite size nuclei in relativistic four-component calculations of hyperfine structure von Malkin, Elena, Repiský, Michal, Komorovský, Stanislav, Mach, Pavel, Malkina, Olga L., Malkin, Vladimir G.

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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.

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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

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Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic Table von Vı́cha, Jan, Novotný, Jan, Komorovsky, Stanislav, Straka, Michal, Kaupp, Martin, Marek, Radek

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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

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

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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

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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.

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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

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Spin–orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories von Desmarais, Jacques K., Komorovsky, Stanislav, Flament, Jean-Pierre, Erba, Alessandro

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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.

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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

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Assessment of higher-order spin–orbit effects on electronic g-tensors of d 1 transition-metal complexes by relativistic two- and four-component methods von Hrobárik, Peter, Repiský, Michal, Komorovský, Stanislav, Hrobáriková, Veronika, Kaupp, Martin

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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

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Resolution of identity Dirac-Kohn-Sham method using the large component only: Calculations of g -tensor and hyperfine tensor von Komorovský, Stanislav, Repiský, Michal, Malkina, Olga L., Malkin, Vladimir G., Malkin, Irina, Kaupp, Martin

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Restricted magnetically balanced basis applied for relativistic calculations of indirect nuclear spin–spin coupling tensors in the matrix Dirac–Kohn–Sham framework von Repiský, Michal, Komorovský, Stanislav, Malkina, Olga L., Malkin, Vladimir G.

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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

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

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Indirect NMR spin–spin coupling constants in diatomic alkali halides von Jaszuński, Michał, Antušek, Andrej, Demissie, Taye B., Komorovsky, Stanislav, Repisky, Michal, Ruud, Kenneth

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