Department of Chemistry & Biochemistry

Computational Chemistry


Dr. Hee-Seung Lee

  • Molecular dynamics (MD) simulations of lipid membrane interacting with antimicrobial peptides.
  • Density functional theory (DFT) studies of catalytic effect of doped carbon nanotubes in fuel cell electrodes.
  • DFT and Time-dependent DFT studies of the photoinduced lectron transfer (PET) sensors.

  • Parallel implementation of large scale ab initio molecular dynamics code based on localized real-space basis.

Michael Messina
Dr. Mike Messina
  • Theoretical studies of quantum dynamics of laser-molecule interactions.
  • Computation algorithms for predicting rate constants and activation energies from experimental data.
  • Theoretical studies of solvation of the hydrogen atom in liquids.