First-principles thermodynamic and kinetic descriptions of Ni, Co and Ti based super alloys for aerospace applications and of Mg based light-weight alloys for automotive applications. 

Fundamental and applied studies of the thermodynamic, kinetic and mechanical properties of electro-active materials used in electrochemical energy storage applications.

Phase stability and atomic disorder in thermoelectric materials and materials for magnetic applications.

Orientational, configurational and anharmonic vibrational excitations in hybrid organic inorganic perovskites

Development of statistical mechanics methods to predict thermodynamic and kinetic properties of complex multi-component solids, including finite temperature phase stability, non-dilute diffusion and phase transformations. 

CASM is an open source software package designed by the Van der Ven Research Group to perform first-principles statistical mechanical studies of multi-component crystalline solids.

The MultiShifter software package is a suite of command line tools to manipulate and create crystal structures for slab model calculations. The package makes it possible to calculate generalized cohesive zone models (traction curves and generalized unstable stacking fault energies) and models for twisted bicrystals and two-dimensional materials.