Cluster expansion (CE) provides a general framework for first-principles-based theoretical
modeling of multicomponent materials with configurational disorder, which has achieved …

To capture the dominant interactions (surface-mediated and through-space) in catalytic
hydrodeoxygenation systems, coverage-dependent mean-field models of aromatic …

Fe-based catalysts are highly selective for the hydrodeoxygenation of biomass-derived
oxygenates but are prone to oxidative deactivation. Promotion with a noble metal has been …

Heterogeneous interfaces are critical in a wide range of applications, and their material
properties can be tuned via changes in the coverage and configuration of chemical …