We present the open-source python package DockOnSurf which automates the generation
and optimization of low-energy adsorption configurations of molecules on extended surfaces
and nanoparticles. DockOnSurf is especially geared toward handling polyfunctional flexible
adsorbates. The use of this high-throughput workflow allows us to carry out the screening of
adsorbate-surface configurations in a systematic, customizable, and traceable way, while
keeping the focus on the chemically relevant structures. The screening strategy consists in …

DockOnSurf: A python code for the high-throughput screening of flexible molecules adsorbed on
surfaces - Archive ouverte HAL … Structure : Code … Projet ANR : Code décision (référence) …