| 1 |
Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic Table
Vicha J, Novotny J, Komorovsky S, Straka M, Kaupp M, Marek R
Chemical Reviews, 120(15), 7065, 2020 |
| 2 |
NMR Spin-Spin Coupling Constants Derived from Relativistic Four-Component DFT Theory-Analysis and Visualization
Komorovsky S, Jakubowska K, Swider P, Repisky M, Jaszunski M
Journal of Physical Chemistry A, 124(25), 5157, 2020 |
| 3 |
Hyperfine Effects in Ligand NMR: Paramagnetic Ru(III) Complexes with 3-Substituted Pyridines
Novotny J, Prichystal D, Sojka M, Komorovsky S, Necas M, Marek R
Inorganic Chemistry, 57(2), 641, 2018 |
| 4 |
Interplay of Through-Bond Hyperfine and Substituent Effects on the NMR Chemical Shifts in Ru(III) Complexes
Jeremias L, Novotny J, Repisky M, Komorovsky S, Marek R
Inorganic Chemistry, 57(15), 8748, 2018 |
| 5 |
Interpreting the Paramagnetic NMR Spectra of Potential Ru(III) Metallodrugs: Synergy between Experiment and Relativistic DFT Calculations
Novotny J, Sojka M, Komorovsky S, Necas M, Marek R
Journal of the American Chemical Society, 138(27), 8432, 2016 |
| 6 |
Four-Component Relativistic Density Functional Theory Calculations of EPR g- and Hyperfine-Coupling Tensors Using Hybrid Functionals: Validation on Transition-Metal Complexes with Large Tensor Anisotropies and Higher-Order Spin-Orbit Effects
Gohr S, Hrobarik P, Repisky M, Komorovsky S, Ruud K, Kaupp M
Journal of Physical Chemistry A, 119(51), 12892, 2015 |
| 7 |
Four-Component Relativistic Density Functional Theory Calculations of NMR Shielding Tensors for Paramagnetic Systems
Komorovsky S, Repisky M, Ruud K, Malkina OL, Malkin VG
Journal of Physical Chemistry A, 117(51), 14209, 2013 |
| 8 |
Relativistic Four-Component DFT Calculations of H-1 NMR Chemical Shifts in Transition-Metal Hydride Complexes: Unusual High-Field Shifts Beyond the Buckingham-Stephens Model
Hrobarik P, Hrobarikova V, Meier F, Repisky M, Komorovsky S, Kaupp M
Journal of Physical Chemistry A, 115(22), 5654, 2011 |
| 9 |
Relativistic four-component calculations of electronic g-tensors in the matrix Dirac-Kohn-Sham framework
Repisky M, Komorovsky S, Malkin E, Malkina OL, Malkin VG
Chemical Physics Letters, 488(1-3), 94, 2010 |
