Major developments have taken place in first-principles-based prediction of reforming and hydrodeoxygenation catalysts for key biomass derivatives. These developments can eventually assist in catalyst and process design for bio-oil upgrade and conversion of furan-based compounds into fuels and value-added chemicals.

In addition, first-principles multiscale simulations of Lewis acid catalyzed isomerization and epimerization of aldoses to ketoses and dehydration chemistry using homogeneous and heterogeneous catalysts have been performed for the first time. Solvent effects on spectroscopic signatures, molecular solvation, and reaction chemistry are being explored. First-principles semi-empirical methods are being developed for predicting thermochemistry and kinetics on catalysts and separation performance (adsorption, extraction, etc.).