Computational Chemistry

Lee

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.
martin Ned Martin
  • Computation of NMR shielding patterns around anisotropic groups.
  • Modeling physical phenomena such as stereorecognition or NMR shielding that are caused by molecular aggregation or through-space interactions.
  • Calculation of the energetics of reaction pathways of chemical reactions that may be important for environmental remediation.


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.

 


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