Computer-aided molecular design in the continuous-molecular targeting framework using group-contribution PC-SAFT. - Matthias Lampe; Marina Stavrou; Johannes Schilling; Elmar Sauer; Joachim Gross; André Bardow (Comput. Chem. Eng., 2015)

Integrated Process and Molecular Design with Modelica Using Continuous-Molecular Targeting. - Christoph Udo Gertig; Dominik Tillmanns; Johannes Schilling; Uwe Bau; Franz Lanzerath; Joachim Gross; André Bardow (Modelica, 2017)

A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing. - Benedikt Winter; Clemens Winter; Johannes Schilling; André Bardow (CoRR, 2022)

SPT-NRTL: A physics-guided machine learning model to predict thermodynamically consistent activity coefficients. - Benedikt Winter; Clemens Winter; Timm Esper; Johannes Schilling; André Bardow (CoRR, 2022)

Computer-aided molecular refrigerant design for adsorption chillers based on classical density functional theory and PC-SAFT. - Fabian Mayer; Lukas Spiekermann; Lisa Rueben; Philipp Rehner; Jan Seiler; Johannes Schilling; Joachim Gross; André Bardow (Comput. Chem. Eng., 2024)

Integrated thermo-economic organic Rankine cycle and working fluid design - On the accuracy of molecular-based computer-aided methodologies. - Matthias Mersch; Dominik Tillmanns; Paul Sapin; Johannes Schilling; André Bardow; Christos N. Markides (Comput. Chem. Eng., 2025)

Computer-aided mixture design using molecule superstructures. - Philipp Rehner; Johannes Schilling; André Bardow (Comput. Chem. Eng., 2025)