Former projects

These are projects that kept us busy some time ago. In some cases we felt there was not much more we could contribute, for others our focus changed so that they are now framed from a different angle. In all cases, we love to have worked on them, and still occasionally may do one thing or two that are somewhat related. We keep them here as an archive, and to show how our research interests have changed and evolved over the years. 

Understanding hydrogen-bonded materials, with atomistic modeling and machine learning

Bridging length and time scales between atomic-scale phenomena and thermodynamic processes

A path integral simulation of water

Modeling nuclei as quantum particles, to predict the behavior of matter at finite temperature.

Looking for patterns and structure-property relations in complex materials

Modelling sophisticated experiments to understand water and interfaces.

Using machine learning to predict the properties of materials and molecules.