Contact:

Office: Dobo 242 B[map]
Voice: (910) 962-2439
FAX: (910) 962-3013
E-mail: leehs

Office Hours:

by appointment

Education

B.S. and M.S. : Seoul National University (Korea)
Ph. D.             : Ohio State University
Postdoctoral    : University of Chicago and New York University

Research Area: Theoretical Chemistry

The main thrust of my research is to explore chemical reactions in complex condensed phase media via state-of-art computational methods, with particular emphases on applications relevant to nanoscience, fuel cell technology, biology and interfacial chemistry. Computational projects will be accompanied by theoretical developments in electronic structure calculations and ab initio molecular dynamics simulation. Specific current research topics in my group are:

1. Ab initio molecular dynamics studies of the organic functionalization of semiconductor surfaces.
2. Classical molecular dynamics studies of porphyrin molecules covalently attached to small DNA fragments.
3. QM/MM and ab inito investigations of the interaction between anti-tumor active dirhodium carboxylates and DNA bases.
4. Car-Parrinello ab initio molecular dynamics using localized real-space bases.
5. Parallel implementation of large scale molecular dynamics code.