Aggregation-induced emission spectra of triphenylamine salicylaldehyde derivatives via excited-state intramolecular proton transfer revealed by molecular spectral and dynamics simulations

CO2 activation at atomically dispersed Si sites of N-doped graphenes: Insight into distinct electron mechanisms from first-principles calculations

Explore the interaction mechanism between zein and EGCG using multi-spectroscopy and molecular dynamics simulation methods

Anti-Electrostatic Main Group Metal-Metal Bonds That Activate CO2

Conformational Change of H64 and Substrate Transportation: Insight Into a Full Picture of Enzymatic Hydration of CO2 by Carbonic Anhydrase

Mn-corrolazine-based 2D-nanocatalytic material with single Mn atoms for catalytic oxidation of alkane to alcohol

QM/MM study of the enzymatic catalysis

Packing Effect on Light Emission of Naphthyridine-Based Luminophor: Insights from Quantum Mechanics and Quantum Mechanics/Molecular Mechanics Calculations

Spin-Regulated Inner-Sphere Electron Transfer Enables Efficient O-O Bond Activation in Nonheme Diiron Monooxygenase MIOX

Tuning the Activity of Molybdenum Carbide MXenes for CO2 Electroreduction by Embedding the Single Transition-Metal Atom

CO2 Activation and Capture on a Si-Doped h-BN Sheet: Insight into the Local Bonding Effect of Single Si Sites

Adsorption and Decomposition of Sarin on Dry and Wet Cu2O(111) and CuO(111) Surfaces: Insight from First-Principles Calculations

Dynamic Locking of Interfacial Side Reaction Sites Promotes Aluminum-Air Batteries Close to Theoretical Capacity