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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.

Research group 'Computational Chemistry'

Research group 'Computational Polymer Chemistry'

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.