Computational Chemistry

Boosting Palladium Catalyzed Aryl–Nitro Bond Activation Reaction by Understanding the Electronic, Electrostatic and Polarization Effect: A Computational Study from Basic Understanding to Ligand Design

Significantly accelerating the barrier of a cross coupling reaction by simple ligand design.

Partner effect in accelerating pincer-co catalyzed nitrile hydroboration reactions†

The Partner Strategy: tuning the catalytic behavior with an additive that reversibly binds the ligand during the catalytic cycle.

Nitrogen Heterocyclic Carbene (NHC) as a Versatile Oxygen Atom Acceptor that Abstracts Oxygen Atom from Aldehydes and CO2: A Computational Research

Teaching NHCs with new reactivities: generation of ylide from aldehyde & generation of carbon monoxide from carbon dioxide.

Hypervalent Iodine‐Mediated Styrene Hetero‐ and Homodimerization Initiation Proceeds with Two‐Electron Reductive Cleavage

Rather than sequential single‐electron transfer, the alkene dimerization catalyzed by a hypervalent iodine reagent is initialized by a two‐electron transfer via a trimolecular complex organized by π‐stacking interactions. This process is stepwise for the I(III) reagent and concerted for the I(V) reagent.

The Decisive Role for Secondary Coordination Sphere Nucleophiles on Hydrogen Atom Transfer (HAT) Reactions: Does It Exist and What Is Its Origin?

Does the phenomenon suggested by Thomas Cundari et al really exist?

On the Performances of Density Functionals for Open Shell First-Row Transition Metal Compounds

A benchmark study on density functionals for open shell transition metal complexes.