About our research group

The development of quantum mechanics brings a new aspect on investigating the chemical world. We apply the theories and solve Schrödinger equations:

$$ H \Psi = \sum_{i=1}^{N} \left ( \frac{-\hbar}{2m} \triangledown _{i}^{2} \Psi \right ) - Z e^{2} \sum_{R}^{} \frac{1}{\left | r_{i}-R \right |} \Psi + \frac{1}{2} \sum_{i\neq j}^{}\frac{e^{2}}{\left | r_{i}-r_{j} \right |} \Psi = E\Psi $$

We tend to investigate the electronic properties of different molecular system at the atomic levels by using high-performance computer simulations. It incorporates methods of theoretical chemistry into various high-performance quantum Chemistry package like Gaussian, CP2K, CPMD, Vasp, etc. It plays an important role on R&D in both academic and commercial environment, including the design of new drugs and materials.

Our group aims at developing and applying new methods in the fields of theoretical chemistry to study molecular structures, thermodynamics and mechanisms of chemical reactions whether in Static or Dynamic simulation. Our current researches are mainly focusing on the following areas:

  1. Ion-molecule reaction of biological molecules in the gas phase.
  2. Fragmentation mechanisms of ionized peptides/biological molecules.
  3. Ionic solvation in nano-size enviroment.
  4. Reaction of hydrated electrons with small inorganic/organic molecules.
  5. Catalysis by metal cluster ions.

Research Positions:

Our group welcomes everyone who has strong interest and passion in theoretical/computational chemistry.

Both Ph.D. / M.Phil. positions are available for prospective students.

For interested candidates, please contact Dr. C. K. Andy Siu through email (together with a copy of CV) for more information.

More information about the postgraduate admissions to City University of Hong Kong can be found at the Chow Yei Ching School of Graduate Studies.

Hong Kong PhD Fellowship Scheme

Please visit here for more detail.