Contact:

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

Hee-Seung Lee, Assistant Professor

Education

B.S. and M.S. : Seoul National University (Korea)
Ph. D. : Ohio State 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.

Professional History: Brief Vita (.pdf)

Research Area: Research Group Webpage

Representative Publications

1. Hee-Seung Lee and Mark E. Tuckerman, "Dynamical properties of liquid water from ab initio molecular dynamics in the complete basis set limit", J. Chem. Phys. 126 164501 (2007)
2. Hee-Seung Lee and Mark E. Tuckerman, "Structure of liquid water at ambient temperature from ab initio molecular dynamics in the complete basis set limit", J. Chem. Phys. 125 154507 (2007)
3. Hee-Seung Lee and Mark E. Tuckerman, "Ab initio molecular dynamics simulation with discrete variable representation basis sets: Techniques and application to liquid water", J. Phys. Chem. A 110 5549 (2006)
4. Hee-Seung Lee, Mark E. Tuckerman and Glenn Martyna, "Efficient evaluation of nonlocal pseudopotentials via Euler exponential spline interpolation", ChemPhysChem 6 1827 (2005)

Representative Grants, Fellowships and Awards

1. Presidential Fellowship, Ohio State University (2001)
2. McPherson Fellowship, Ohio State University (2000)