The DFT route to NMR chemical shifts. - Michael Bühl; Martin Kaupp; Olga L. Malkina; Vladimir G. Malkin (J. Comput. Chem., 1999)

The role of -type nonbonding orbitals for spin-orbit induced NMR chemical shifts: DFT study of 13C and 19F shifts in the series CF3IFn (n=0, 2, 4, 6). - Martin Kaupp; Olga L. Malkina; Vladimir G. Malkin (J. Comput. Chem., 1999)

Calculation of electronic g-tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin-orbit operators. - Martin Kaupp; Roman Reviakine; Olga L. Malkina; Alexei Arbuznikov; Bernd Schimmelpfennig; Vladimir G. Malkin (J. Comput. Chem., 2002)

The role of radial nodes of atomic orbitals for chemical bonding and the periodic table. - Martin Kaupp (J. Comput. Chem., 2007)

Modeling environmental effects on charge density distributions in polar organometallics: Validation of embedded cluster models for the methyl lithium crystal. - Kathrin Götz; Florian Meier 004; Carlo Gatti; Asbjörn M. Burow; Marek Sierka; Joachim Sauer; Martin Kaupp (J. Comput. Chem., 2010)

Electron transfer pathways in mixed-valence paracyclophane-bridged bis-triarylamine radical cations. - Martin Kaupp; Simon Gückel; Manuel Renz; Sascha Klawohn; Kolja Theilacker; Matthias Parthey; Christoph Lambert (J. Comput. Chem., 2016)

Toward a correct treatment of core properties with local hybrid functionals. - Matthias Haasler; Toni M. Maier; Martin Kaupp (J. Comput. Chem., 2023)

Supplementary Data for: Benchmark of density functional theory in the prediction of chemical shielding anisotropies for anisotropic NMR based structural elucidation. - Anton Florian Ketzel; Xiaolu Li; Martin Kaupp; Han Sun; Caspar J. Schattenberg (Zenodo, 2024)