Optimizing Lennard-Jones parameters by coupling single molecule and ensemble target data. - Robin Strickstrock; Marco Hülsmann; Dirk Reith; Karl N. Kirschner (Comput. Phys. Commun., 2022)

Determining Lennard-Jones Parameters Using Multiscale Target Data through Presampling-Enhanced, Surrogate-Assisted Global Optimization. - Max Müller; Alexander Hagg; Robin Strickstrock; Marco Hülsmann; Alexander Asteroth; Karl N. Kirschner; Dirk Reith (J. Chem. Inf. Model., 2023)