In particular, the theme focuses on

• chemical reactions in complex environments;
• nanoporous materials;
• biomolecular conformational change and self-assembly in complex environments;
• soft matter
• advanced computational methods and machine learning.

The knowledge gained benefits the design of next-generation materials and processes of technological and industrial importance. Keywords include rare events, first-principles, complexity, multi-scale, large-scale computing and data analysis.

The Computational Chemistry research at HIMS is part of the Amsterdam Center of Multiscale Modelling (ACMM), a cooperation with the theoretical chemistry group at Vrije Universiteit Amsterdam. Together with the Lorentz Center (Leiden University), the ACMM forms the Dutch node of the Centre Européen de Calcul Atomique et Moléculaire (CECAM).