Hydroboration Reduction of CO₂ Catalyzed by a Doubly Reduced Arylborane: DFT Insight into Double Active-Site and CO₂ Self-Promoting Single Active-Site Mechanisms and Counterion Effects

Coordination dynamics of iron center enables the C-H bond activation: QM/MM insight into the catalysis of hydroxyglutarate synthase (HglS)

Molecular-scale insight into selenium isotope fractionation caused by adsorption on Fe (oxyhydr)oxides

Multiple correlations between spin crossover and fluorescence in a dinuclear compound (vol 52, pg 14322, 2016)

QM/MM and MM MD Simulations on Enzymatic Degradation of the Nerve Agent VR by Phosphotriesterase

How the Conformational Movement of the Substrate Drives the Regioselective C-N Bond Formation in P450 TleB: Insights from Molecular Dynamics Simulations and Quantum Mechanical/ Molecular Mechanical Calculations

Selective Oxidation of CH₄ to CH₃OH by Transition-Metal Single-Atom-Embedded N-Doped Graphene Catalysts with Oxidants N₂O and O₂: Oxygen Adsorption Energy as an Activity Descriptor

Selective Oxidation of CH4 to CH3OH by Transition-Metal Single-Atom-Embedded N-Doped Graphene Catalysts with Oxidants N2O and O2: Oxygen Adsorption Energy as an Activity Descriptor

Interaction mechanism between zein and ?-lactoglobulin: Insights from multi-spectroscopy and molecular dynamics simulation methods

Formation and reactivity of NHC-boryl radicals: insight into substituent effect from theoretical calculations

Chemical Bonding and Activity of Atomically Dispersed Silicon in Two- and Three-Dimensional Materials