The broader scope of our research interests is the application of modern computational chemistry in traditional chemical engineering disciplines to strengthen our knowledge from the molecular level, to assist resolving existing problems, and, possibly, to stimulate the innovation of new sciences.

 The approach taken is the hierarchical computational method, in which a complicated chemical engineering problem is broken down into a set of small problems at different time and dimensional scales. Appropriate modern computational techniques are then applied to each problem. 

My research group is focusing on the fundamental developments as well as application of the computational hierarchy. Theoretical work and examples of application include:
  1. Development of ab initio solvation theory
  2. Fast free energy estimation from molecular simulations
  3. Understanding fate of pollutants in the environment
  4. Prediction of phase equilibria of organics and polymers
  5. Development of new fuel cell membranes
  6. Molecular devices.