Kolja Theilacker

A reliable quantum-chemical protocol for the characterization of organic mixed-valence compounds.

M. Renz, M. Kaupp, C. Lambert, 2009, Journal of the American Chemical Society.

Electron transfer pathways in mixed‐valence paracyclophane‐bridged bis‐triarylamine radical cations

Christoph Lambert, Sascha Klawohn, Martin Kaupp, 2016, J. Comput. Chem..

Evaluation of a combination of local hybrid functionals with DFT-D3 corrections for the calculation of thermochemical and kinetic data.

M. Kaupp, A. Arbuznikov, H. Bahmann, 2011, The journal of physical chemistry. A.

Gauge effects in local hybrid functionals evaluated for weak interactions and the GMTKN30 test set

M. Kaupp, A. Arbuznikov, Kolja Theilacker, 2016 .

Relativistic and Solvation Effects on the Stability of Gold(III) Halides in Aqueous Solution.

H. Schlegel, P. Schwerdtfeger, M. Kaupp, 2015, Inorganic chemistry.

Controlled ligand distortion and its consequences for structure, symmetry, conformation and spin-state preferences of iron(II) complexes.

M. Kaupp, G. Hörner, D. Baabe, 2015, Dalton transactions.

Validation of the direct-COSMO-RS solvent model for Diels-Alder reactions in aqueous solution.

M. Kaupp, David Buhrke, Kolja Theilacker, 2015, Journal of chemical theory and computation.