Computational Chemistry

A Computational Research on Ag(I)-Catalyzed Cubane Rearrangement: Mechanism, Metal and Counteranion Effect, Ligand Engineering and Post-Transition State Desymmetrization

This is Silver.

Ambimodal Addition-Coupled Electron Transfer Mechanism in a Pb(IV)-Promoted Oxidative Dearomatization Reaction

Brand new chemistry in old reactions.

Mechanistic Basis for Oxoammonium Salt-Mediated Tertiary Alcohol Oxidative Transformation Decoded by Computations and Experiments

Revisiting an old mechanism.

Unveiling the Origin of Chemoselectivity of Bismacycles-Mediated C─H Arylation of Phenols: From Mechanism Concept to New Coupling Design

Ball's Bismuth versus Barton's Bismuth

The Potential Role of Addition Coupled Electron Transfer (ACET) in Single Atom Catalysis: The Hydrogen Transfer from Metalloporphyrin to Imine is an ACET

ACET is ubiquitous!

Formal Pericyclic-Coupled Electron Transfer: I. Stepwise Formal Diels-Alder Cycloaddition Enabled by Addition-Coupled Electron Transfer

Can pericyclic reaction couple with ET?

A Mechanistic Study on Gold(I)-Catalyzed Cyclization of Propargylic Amide: Revealing the Impact of Expanded-Ring N-Heterocyclic Carbenes

The role of expanded ring NHC

Predominance of the Second Cycle in the Homogeneous Os-Catalyzed Dihydroxylation: Nature of Os(VI)→Os(VIII) Reoxidation and Unprecedented Roles for the Amine-N-Oxide

Revisiting an old reaction

Addition Coupled Electron Transfer (ACET) and Addition Coupled Proton Coupled Electron Transfer (ACPCET)

Go beyond PCET

Elucidating the Selectivity of Dyotropic Rearrangements of β-Lactones: A Computational Survey

An old mystery