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Computational Chemistry is one of the research groups within the Van 't Hoff Institute for Molecular Sciences at the University of Amsterdam. Our research focuses on the development and application of advanced molecular simulation and multiscale modelling methodology to obtain novel and improved understanding of the behaviour of (bio)materials, and of complex (bio)chemical and physical processes that are of technological and scientific importance.

In particular, the research 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, coarse graining, large-scale computing, data analysis, machine learning.

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).

See below for a listing of the research groups encompassed by Computational Chemistry research at HIMS. Further information on the research activities in Computational Chemistry is also found on the group website.

Bolhuis research group

Simulation of biomolecular and soft matter systems

Prof. dr. P.G. (Peter) Bolhuis

Full professor

Cuppen research group

Simulation of transformations in molecular solids

Prof. H.M. (Herma) Cuppen

Extraordinary professor

Ensing research group

Molecular simulation of materials and chemistry 

Dr. ir. B. (Bernd) Ensing

Associate professor

Dubbeldam research group

Simulation of nanoporous materials

Dr. D. (David) Dubbeldam

Associate professor

Ilie research group

Multiscale simulations of biomolecular systems

Dr I.M. (Ioana) Ilie

Assistant professor

Meijer research group

Molecular simulation of chemical and physical systems

Prof. dr. E.J. (Evert Jan) Meijer

Full professor

Pérez de Alba Ortíz research group

Simulation and design of molecular and soft matter systems

Dr. A. (Alberto) Pérez de Alba Ortíz

Faculty of Science

Van 't Hoff Institute for Molecular Sciences

Vreede research group

Molecular simulation of biological systems

Dr J. (Jocelyne) Vreede

Assistant professor

ICT Support

Dr M. (Mahdi) Shirazi

ICT Support