MCML: Combining physical constraints with experimental data for a multi-purpose meta-generalized gradient approximation. - Kristopher Brown; Yasheng Maimaiti; Kai Trepte; Thomas Bligaard; Johannes Voss (J. Comput. Chem., 2021)

Data-driven and constrained optimization of semi-local exchange and nonlocal correlation functionals for materials and surface chemistry. - Kai Trepte; Johannes Voss (J. Comput. Chem., 2022)

Machine learning for accuracy in density functional approximations. - Johannes Voss (J. Comput. Chem., 2024)

Number of sites-based solver for determining coverages from steady-state mean-field micro-kinetic models. - Sudarshan Vijay; Hendrik H. Heenen; Aayush R. Singh; Karen Chan; Johannes Voss (J. Comput. Chem., 2024)