Nuclear quantum effects Development and application of path integral molecular dynamics to study nuclear quantum effects in liquids and of small nanoconfined molecules. |
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Anion exchange membrane fuel Cells Discovery of design principles for polymeric materials exhibiting high hydroxide conductivity. |
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Large time-step molecular dynamics New resonance-free multiple time-step algorithms. |
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Enhanced sampling New methods for exploring and generating multidimensional free energy surfaces. |
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Crystal structure prediction Development of algorithms and software tools for finding and ranking polymorphs of molecular crystals. |