Determination of pKa Values via ab initio Molecular Dynamics and its Application to Transition Metal-Based Water Oxidation Catalysts

Mauro SchillingSandra Luber2024-08-152024-08-152019jz000074-0041https://tustorage.ulb.tu-darmstadt.de/handle/tustorage/6074540Determination of pKa Values via ab initio Molecular Dynamics and its Application to Transition Metal-Based Water Oxidation CatalystsArticlehttps://doi.org/10.3390/inorganics7060073