From Computation to Experiment: Predicting Radical Performance in Overhauser Effect DNP NMR

Harnessing COSMO-RS for Sustainable Innovation: From High-Throughput Solvent Screening to Smart Adsorbent Design

Accurate Binding and Band Gaps at low computational cost with a non-empirical Meta-GGA

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