| 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 |
Nuclear Spin-Spin Couplings: Efficient Evaluation of Exact Exchange and Extension to Local Hybrid Functionals
Mack F, Schattenberg CJ, Kaupp M, Weigend F
Journal of Physical Chemistry A, 124(41), 8529, 2020 |
| 3 |
Evaluation of Local Hybrid Functionals for Electric Properties: Dipole Moments and Static and Dynamic Polarizabilities
Grotjahn R, Lauter GJ, Haasler M, Kaupp M
Journal of Physical Chemistry A, 124(40), 8346, 2020 |
| 4 |
Evaluation of an Efficient 3D-RISM-SCF Implementation as a Tool for Computational Spectroscopy in Solution
Reimann M, Kaupp M
Journal of Physical Chemistry A, 124(37), 7439, 2020 |
| 5 |
Covalent vs Charge-Shift Nature of the Metal-Metal Bond in Transition Metal Complexes: A Unified Understanding
Joy J, Danovich D, Kaupp M, Shaik S
Journal of the American Chemical Society, 142(28), 12277, 2020 |
| 6 |
Hubbard Trimer with Spin-Orbit Coupling: Hartree-Fock Solutions, (Non)Collinearity, and Anisotropic Spin Hamiltonian
Tabrizi SG, Arbuznikov AV, Kaupp M
Journal of Physical Chemistry A, 123(12), 2361, 2019 |
| 7 |
Density Functional Calculations of Electron Paramagnetic Resonance g- and Hyperfine-Coupling Tensors Using the Exact Two-Component (X2C) Transformation and Efficient Approximations to the Two-Electron Spin-Orbit Terms
Wodynski A, Kaupp M
Journal of Physical Chemistry A, 123(26), 5660, 2019 |
| 8 |
Characterization of hydrogen-substituted silylium ions in the condensed phase
Wu Q, Irran E, Muller R, Kaupp M, Klare HFT, Oestreich M
Science, 365(6449), 168, 2019 |
| 9 |
Probing Interactions of N-Donor Molecules with Open Metal Sites within Paramagnetic Cr-MIL-101: A Solid-State NMR Spectroscopic and Density Functional Theory Study
Wittmann T, Mondal A, Tschense CBL, Wittmann JJ, Klimm O, Siegel R, Corzilius B, Weber B, Kaupp M, Senker J
Journal of the American Chemical Society, 140(6), 2135, 2018 |
| 10 |
Four-Component Relativistic Density Functional Calculations of EPR Parameters for Model Complexes of Tungstoenzymes
Gohr S, Hrobarik P, Kaupp M
Journal of Physical Chemistry A, 121(47), 9106, 2017 |
