Coarse-Grained Models for Automated Fragmentation and Parametrization of Molecular Databases. - Johannes G. E. M. Fraaije; Jan van Male; Paul Becherer; Rubèn Serral Gracià (J. Chem. Inf. Model., 2016)

Alkane/Water Partition Coefficient Calculation Based on the Modified AM1 Method and Internal Hydrogen Bonding Sampling Using COSMO-RS. - Panagiotis C. Petris; Paul Becherer; Johannes G. E. M. Fraaije (J. Chem. Inf. Model., 2021)