Atomically dispersed Cu and Fe on N-doped carbon materials for CO2 electroreduction: insight into the curvature effect on activity and selectivity

Double-Well Ultra-Coarse-Grained Model to Describe Protein Conformational Transitions

QM/MM MD simulations reveal an asynchronous PCET mechanism for nitrite reduction by copper nitrite reductase

Potassium doping-induced variations in the structures and photoelectric properties of a MAPbI(3) perovskite and a MAPbI(3)/TiO2 junction

Oxygen migration and optical properties of coronene oxides and their persulfurated derivatives: insight into the electric field effect and the oxygen-site dependence

Tackling the Inertness of CO2: Facile Activation and Electroreduction on the Metal-Free SiN4C4 Monolayer Sheet

pH-Dependent transfer hydrogenation or dihydrogen release catalyzed by a [(eta(6)-arene)RuCl(kappa(2)-N,N-dmobpy)](+) complex: a DFT mechanistic understanding

Mechanisms and kinetics of the low-temperature oxidation of 2-methylfuran: insight from DFT calculations and kinetic simulations

Isoelectronic Doping and External Electric Field Regulate the Gas-Separation Performance of Graphdiyne

Catalytic Coupling of CH4 with CO2 and CO by a Modified Human Carbonic Anhydrase Combined with Oriented External Electric Fields: Mechanistic Insights from DFT Calculations

Planar Tetracoordinate Silicon in Organic Molecules As Carbenoid-Type Amphoteric Centers: A Computational Study