| 1 |
First-Principles Calculation of H-1 NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics
Castro AC, Balcells D, Repisky M, Helgaker T, Cascella M
Inorganic Chemistry, 59(23), 17509, 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 |
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 |
| 4 |
Understanding the Solution and Solid-State Structures of Pd and Pt PSiP Pincer-Supported Hydrides
Suh HW, Balcells D, Edwards AJ, Guard LM, Hazari N, Mader EA, Mercado BQ, Repisky M
Inorganic Chemistry, 54(23), 11411, 2015 |
| 5 |
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 |
| 6 |
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 |
| 7 |
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 |
| 8 |
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 |
| 9 |
Probing structure in the polymorphic domain of the L-enantiomer of N-benzoyl-phenylalanine by means of 2D solid-state NMR spectroscopy and DFT calculations
Hughes CE, Olejniczak S, Helinski J, Ciesielski W, Repisky M, Andronesi OC, Potrzebowski MJ, Baldus M
Journal of Physical Chemistry B, 109(49), 23175, 2005 |
