https://doi.org/10.1039/D1NJ04154A.A part of our biochemical production project has been highlighted on the front cover of New J. Chem. This work applied a Density Functional Theory (DFT) to understand the different activity of the Ni and Cu catalysts in 5-hydroxymethylfurfural (HMF) hydrogenation. Find out how molecular simulation can be beneficial for developing heterogeneous catalysts in the bio-chemical/bio-fuel research area here.