General Research Interests

This is a research group working on computational molecular and materials sciences. Our current research interests include: mechanism of chemical reactions and physical processes (especially nucleation and growth), theoretical design and computational characterization of functional materials, and methods for electronic structure calculation and molecular simulation

Ongoing Projects

• Mechanisms of Graphene Growth on Metal Surfaces

  Graphene is an important material with unique electronic properties. Aiming to obtain high quality samples at a large scale, graphene growth on metal surfaces has been widely studied. An important topic in these studies is the atomic scale growth mechanisms, which is the precondition for a rational optimization of growth conditions. We perform theoretical studies to obtain useful insights for understanding graphene growth mechanisms.

• Molecular Mechanisms for Particulate Matter Nucleation and Growth in the Atmosphere

  Formation of particulate matter in the atmosphere is closely related to climate and environment issues. It is thus very desirable to systematically study the formation of these aerosol particles. Although rapid progresses in analytical instruments and measurement methods have led to plenty of experimental data, molecular mechanisms behind the nucleation and growth of atmospheric particles are still elusive. We combine quantum chemistry calculations and molecular simulations to study the nucleation and growth mechanisms.