The presence of water has been shown to enhance hydrogenation of polar chemical functional groups, such as C=O and N=O bonds, through proton shuttling. To demonstrate such rather sophisticated reaction pathways, explicit solvent models with dynamic change of local solvent structures should be considered. Beyond what we reported previously for water-promoted C=O hydrogenation in furfural¹, in this presentation, we will highlight how the dynamics of the local water structures within the first solvation shell may affect the hydrogenation kinetics. [more]