Team

Principal Investigator

Dan Gezelter

Principal Investigator
gezelter@nd.edu

Graduate Students

Cody Drisko

  • Ionic conductivity in liquids and through membranes
  • Development of new reverse non-equilibrium molecular dynamics (RNEMD) methods
  • Maxwell-Stefan diffusion, Kirkwood-Buff integrals, and all things transport-related
  • C++ code development on OpenMD

cdrisko@nd.edu

Veronica Freund

  • Machine Learning potentials for mixed metal / metal oxide interfaces
  • Density Readjusting Embedded Atom Method (DR-EAM) for metal oxides and mixed metal / metal oxide surfaces

vfreund@nd.edu

 

Ben Harless

  • Water / ice structure and dynamics near small molecule de-icing agents and cryoprotectants
  • Structure and Dynamics of water around the anti-freeze protein DAFP1
  • Binding energetics of DAFP1 to ice facets

bharless@nd.edu

Minh Nhat Pham

  • Separation of enantiomers using molecular pitch and circularly polarized light

mpham5@nd.edu

 

Undergraduate Students

Previous Members