Computational Chemistry research theme
HIMS performs renowned research in the field of molecular simulations and multiscale modelling. Within this theme advanced (multi-scale) computational methods are developed and applied to gain novel understanding of complex chemical, physical and biological processes.
In particular, the theme focuses on
- chemical reactions in complex environments;
- nanoporous materials;
- biomolecular conformational change and self-assembly in complex environments;
- soft matter and polymeric systems.
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.
Researchers in this theme collaborate intensively with corresponding groups at VU Amsterdam in the Amsterdam Centre for Multi-Scale Modelling (ACMM). ACMM covers expertise ranging from quantum-mechanical modelling to large scale simulation of (bio)systems.