Team

Dan Gezelter

Principal Investigator
gezelter@nd.edu

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

Alex Mazanek

• Reactive models for oxygen atom adsorption on platinum surfaces

amazanek@nd.edu

Suzanne Neidhart

• Simulations of heat transfer at nanoparticle-ligand-solvent interfaces
• Reverse non-equilibrium molecular dynamics (RNEMD)

skucera@nd.edu

Nicholas Milikich

• Hydrogen bond lifetimes around Dendroides canadensis anti-freeze (DAFP1) protein

nmilikic@nd.edu