Computational Models
Sometimes the computational techniques at our disposal are not sufficient. This typically happens because a model needs to capture phenomena across many spatiotemporal scales, or study material compositions in a large design space. When needed, we expand our toolbox! Particularly, we focus on coarse-grained molecular dynamics and we use machine learning algorithms to develop new force-fields and efficiently sample combinations of molecular building blocks.
Selected Publications
2024
Anthony benois, Sebastian Echeverri Restrepo, Nicola De Laurentis, Femke Hogenberk, Andrea Giuntoli, Piet M. Lugt
Tribology Letters (2024).
14 Oct 2021
Andrea Giuntoli, Nitin K. Hansoge, Anton van Beek, Zhaoxu Meng, Wei Chen, and Sinan Keten
npj Comput Mater 7, 168 (2021).
19 Mar 2021
Nitin K. Hansoge, Agam Gupta, Heather White, Andrea Giuntoli, and Sinan Keten*
Macromolecules 2021, 54, 3052–3064.