Department of Chemistry & Biochemistry

Hee-Seung Lee, Professor


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

Research Area: Theoretical Chemistry

Research Group Homepage

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. Molecular dynamics (MD) simulations of lipid membrane interacting with antimicrobial peptides.
  2. Density functional theory (DFT) studies of catalytic effect of doped carbon nanotubes in fuel cell electrodes. .
  3. DFT and Time-dependent DFT (TDDFT) studies of the photoinduced electron transfer (PET) sensors for metal ions.
  4. Parallel implementation of large scale ab initio molecular dynamics code based on localized real-space basis.

Representative Publications

1. Hyunjung Lee, Hee-Seung Lee, Joseph H. Reibenspies and Robert D. Hancock, "Mechanism of Turn-on fluorescent sensors for mercury (II) in solution, and its implication for ligand design", Inorg. Chem. 51, 10904 (2012)

2. Kayla E. Hayes and Hee-Seung Lee, "First principles studies of the electronic properties and catalytic activity of a single-walled carbon nanotube doped with Pt-clusters and chains", Chem. Phys. 392, 96 (2012)

3. Christina M. Dunkin, Antje Pokorny, Paulo F. Almeida and Hee-Seung Lee, "Molecular dynamics studies of Transportan 10 (Tp10) interacting with a POPC lipid bilayer", J. Phys. Chem. B, 115, 1188 (2011)

4. Timothy C. Berkelbach, Hee-Seung Lee and Mark E. Tuckerman, "Concerted hydrogen-bond dynamics in the transport mechanism of the hydrated proton: A first-principles molecular dynamics study", Phys. Rev. Lett. 103, 238302 (2009)

5. Hee-Seung Lee and Mark E. Tuckerman, "Ab initio molecular dynamics studies of the liquid-vapor interface of HCl solution", J. Phys. Chem. A 113, 2144 (2009)

6. Hee-Seung Lee and Mark E. Tuckerman, "The structure and proton transport mechanisms in the superprotonic phase of CsH2PO4: An ab initio molecular dynamics study", J. Phys. Chem. C 112, 9917 (2008)

Representative Grants, Fellowships and Awards

  1. NIH AREA grant (Co-PI), current.
  2. ACS PRF grant (PI) 2009-2011
  3. UNCW Cahill Award (PI) 2008.2010

Current Courses

  • CHM320
  • CHM321
  • CHM 425
  • CHM 521
  • CHML320
  • CHML321