Team

Principal Investigator

Dan Gezelter

Principal Investigator
gezelter@nd.edu

Graduate Students

Hemanta Bhattarai

  • Polarizable potentials for noble metals
  • Multiple-minimum fluctuating charge models

hbhattar@nd.edu

Cody Drisko

  • Simulations of ionic conductivity in liquids
  • Developement of new reverse non-equilibrium molecular dynamics (RNEMD) methods

cdrisko@nd.edu

Anderson Duraes

  • Shear separation of enantiomers
  • Reverse non-equilibrium molecular dynamics (RNEMD)

adasilv3@nd.edu

 

Sydney Shavalier

  • Simulations of thermal transport from polarizable metal nanoparticles

sshavali@nd.edu

 

Undergraduate Students

Chelsea Popoola

  • Class 2 force field development

cpopoola@nd.edu

Jasmine Sindelar

  • Molecular dynamics simulations of transition metal / ligand complexes

jsindela@nd.edu

High School Students

Andrew Kaboski

  • Non-Equilibrium Molecular Dynamics (NEMD) simulations of ionic conductivity

akaboski@nd.edu

Previous Members