We focus on the theoretical and computational design of novel functional materials for energy and environmental applications. Our research covers a broad spectrum of phenomena, including energy conversion (heterogeneous catalysis, electrocatalysis, and electron–proton transfer reactions), energy storage (theoretical modeling of innovative electrode materials for batteries and hydrogen storage), nanocatalysis (rational design of catalytic activity in size-selected nanoparticles), and the exploration of emerging two-dimensional (2D) materials such as borophene, organometallic oligomers, and coordination frameworks. Our theoretical efforts are closely integrated with experimental studies through active collaboration, aiming to interpret experimental observations, guide materials synthesis, and accelerate the discovery of functional materials.