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.
ERC Project HBMAP
Understanding hydrogen-bonded materials, with atomistic modeling and machine learning
Phase Transitions and Nucleation
Bridging length and time scales between atomic-scale phenomena and thermodynamic processes
Nuclear Quantum Effects and Path Integrals
Modeling nuclei as quantum particles, to predict the behavior of matter at finite temperature.
Dimensionality Reduction and Clustering
Looking for patterns and structure-property relations in complex materials
Nonlinear Optical Scattering in Water
Modelling sophisticated experiments to understand water and interfaces.
Descriptors and Kernels
Using machine learning to predict the properties of materials and molecules.