 |
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. |