My research is directed toward understanding the relationships between the microscopic structures and molecular interactions and the macroscopic properties for systems of chemical, environmental, and biological interest. This knowledge is of fundamental importance for the molecular sciences and of practical importance in process and material design. My research tool is computer simulation empowered by different levels of theories (from ab initio to classical). Two major research directions are being pursued currently: nucleation and biomimetic material design.

Apart from its fundamental and practical importance, nucleation is a project ideal for testing/developing novel theories, computational methods, and force fields. The concept nucleation originated from the studies of phase transition and was laterly expanded considerably to encompass many other areas, such as self-assembly and protein folding. The simulation algorithm recently developed by the author allows very efficient calculations of the free energy profile of nucleation pathways. This method has been applied to several systems for which systematic discrepancies have been found between the experiments and the classical nucleation theory.

The design of cheap and synthetic polymers with predictable well-defined structures and properties that mimic natural bio-molecules is an important endeavor. Recent research on some novel beta-peptides and non-natrual antimicrobial materials has demonstrated the viability of computation in this design effort. The conformational properties of these molecules were predicted by computer simulations and then confirmed by experiments. Some of the work has been featured by Chemical & Engineering News and Pittsburgh Supercomputing Center.