|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.
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.