Study of chemical modification to enhance the properties of carbon nanotube-polymer composites, and modulate the mechanical or electronic properties of carbon nanotubes.

 Classical molecular dynamics simulations using REBO and LJ potentials

Deposition, adsorption, and reaction on surfaces.

 Classical molecular dynamics simulations using empirical potentials

 First principles density functional theory calculations and simulations

Studies of defects and chemistry in metal oxides such as TiO₂.

First principles, electronic structure calculations with density functional theory

Study of friction and wear at the nanometer scale.

 Classical molecular dynamics simulations using REBO and LJ potentials

Study the properties of molecules confined in carbon nanotubes and the deflection of carbon nanotubes by external gas flow.

 Classical molecular dynamics simulations using REBO and LJ potentials

Developing methods by which metals, oxides, and covalent materials can be studied simultaneously using classical molecular dynamics simulations.

Development of new empirical potentials.

Calculating how doping phosphors and modifying the structure of polymeric materials can cause their optical properties to change.

ZINDO and first priciples electronic structure calculations

Surfactant conformation in water and at water-solid surface interfaces

Parallelized classical molecular dynamics simulations with empirical potentials