Lukas Eberlein

Pressure-dependent electronic structure calculations using integral equation-based solvation models.

H. Kalbitzer, M. Hofmann, D. Marx, 2019, Biophysical chemistry.

High pressure response of 1H NMR chemical shifts of purine nucleotides.

H. Kalbitzer, C. Munte, S. Kast, 2019, Biophysical chemistry.

Investigations Into Chemically Stabilized Four-Letter DNA for DNA-Encoded Chemistry

S. Kast, A. Vakalopoulos, Marco Potowski, 2022, Frontiers in Chemistry.

Tautomeric Equilibria of Nucleobases in the Hachimoji Expanded Genetic Alphabet.

S. Benner, N. Richards, T. Clark, 2020, Journal of chemical theory and computation.

Quantum–mechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges?

G. Hessler, S. Kast, K. F. Schmidt, 2020, Journal of Computer-Aided Molecular Design.

The SAMPL6 challenge on predicting octanol–water partition coefficients from EC-RISM theory

Stefan M. Kast, Stefan Güssregen, Nicolas Tielker, 2020, Journal of Computer-Aided Molecular Design.

The SAMPL6 challenge on predicting aqueous pKa values from EC-RISM theory

Stefan M. Kast, Stefan Güssregen, Nicolas Tielker, 2018, Journal of Computer-Aided Molecular Design.

Chemically Stabilized DNA Barcodes for DNA‐Encoded Chemistry

S. Kast, A. Vakalopoulos, Marco Potowski, 2021, Angewandte Chemie.

Perspective on the SAMPL and D3R Blind Prediction Challenges for Physics-Based Free Energy Methods

B. Iorga, S. Güssregen, Nicolas Tielker, 2023 .