THF-Assisted CO₂ Reduction Catalyzed by Electride Mg₂EP: Insight from DFT Calculations

Tuning the electronic structure of GaN monolayer by the single-atom promotor for hydrogenation of CO2

Elucidating the Enzymatic Mechanism of Dihydrocoumarin Degradation: Insight into the Functional Evolution of Methyl-Parathion Hydrolase from QM/MM and MM MD Simulations

Subpocket-Based Analysis Approach for the Protein Pocket Dynamics

Elucidating the degradation mechanism of the nerve agent A-234 using various detergents: a theoretical investigation

Narrowband emission from fully-bridged triphenylamine derivatives: insights into effects of structure modification and pressure

How the strength of proteins interactions affects the phase behavior of protein complexes

Enhancing CO₂ Hydrogenation Using a Heterogeneous Bimetal NiAl-Deposited Metal-Organic Framework NU-1000: Insights from First-Principles Calculations