Organocatalytic Diastereo- and Atroposelective Construction of N–N Axially Chiral Pyrroles and Indoles

Nat. Commun. 15 (2024) 518.

Highly Selective On-surface Ring-opening of Aromatic Azulene Moiety

J. Am. Chem. Soc. 146 (2024) 1563.

Bioinspired Nitroreduction Harnessing Native Formate as Cofactor for Targeted Antibacterial Therapy

J. Am. Chem. Soc. 145 (2023) 6453.

A Unit Cell Based-Method of Amorphous SiOC:H Structure Generation and Its Application in Simulating the Stiffness of Low-Density Porous Materials

Comp. Mat. Sci. 242 (2024) 113093.

Adsorption of Imidazolium-Based Ionic Liquids on the Fe(100) Surface for Corrosion Inhibition: Physisorption or Chemisorption

J. Mol. Liq. 367 (2022) 120489.

In Silico Screening of Multi-Domain Targeted Inhibitors for PTK6: A Strategy Integrating Drug Repurposing and Consensus Docking

Pharm. 17 (2024) 60.

Polymer-Like Cascade Mechanism for Fixation of CO2 with Epoxides by Multifunctional Green Organocatalysts

Chem. Commun. 58 (2022) 8262.

Introduction

The computational group led by Prof Wong Ming Wah, Richard carries out research with the use of state-of-the-art computational quantum chemistry methods, molecular dynamics simulations and machine learning algorithms to solve problems in chemistry, biological chemistry and materials. We use computer calculations to investigate the structures and properties of molecules and the mechanism of reactions in which they are involved. Our focus is on understanding fundamental properties of chemical bonding and electronic structure in order to facilitate design of new chemistry and new materials.