Coordination of Pt Single-Atom Catalysts via NMR: Experiment and Theory

Accelerated ReaxFF Simulations of Vitrimers with Dynamic Covalent Adaptive Networks

Theoretical calculations reveal origin of violet-blue emission in semiconducting 2D hybrid perovskite

Innovative X-ray technique, supported by theoretical calculations, sheds light on actinide bonding properties.

Unraveling the interplay of 4fn+1 and 4fn5d1 configurations in Ln2+ complexes

Can iron mimic the behavior of palladium in cross-coupling reactions?

Upcycling 6PPD from tire waste

ML-driven Computational Design of High-Performance Silicone Elastomer Coatings

High Electronic Coupling between Copper Complexes and Dyes

Atomistic effects of halide mixing in all-inorganic halide perovskites