High accuracy quantum-chemistry-based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challenge. - Philipp Pracht; Rainer Wilcken; Anikó Udvarhelyi; Stephane Rodde; Stefan Grimme (J. Comput. Aided Mol. Des., 2018)

Benchmarking Different QM Levels for Usage with COSMO-RS. - Jens Reinisch; Michael Diedenhofen; Rainer Wilcken; Anikó Udvarhelyi; Andreas Glöß (J. Chem. Inf. Model., 2019)

ReSCoSS: a flexible quantum chemistry workflow identifying relevant solution conformers of drug-like molecules. - Anikó Udvarhelyi; Stephane Rodde; Rainer Wilcken (J. Comput. Aided Mol. Des., 2021)

Quantum Descriptor-Based Machine-Learning Modeling of Thermal Hazard of Cyclic Sulfamidates. - Michal Dabros; Hagen Münkler; Florence Yerly; Roger Marti; Michaël Parmentier; Anikó Udvarhelyi (J. Chem. Inf. Model., 2025)