Nuclear quantum effects
Development and application of path integral molecular dynamics to study nuclear quantum effects in liquids and of small nanoconfined molecules.

Anion exchange membrane fuel Cells
Discovery of design principles for polymeric materials exhibiting high hydroxide conductivity.

Large time-step molecular dynamics
New resonance-free multiple time-step algorithms.

Enhanced sampling
New methods for exploring and generating multidimensional free energy surfaces.

Crystal structure prediction
Development of algorithms and software tools for finding and ranking polymorphs of molecular crystals.