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.

Published by  HIMS

30 November 2017