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
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.
Simulation of biomolecular and soft matter systems
Simulation of transformations in molecular solids
Molecular simulation of materials and chemistry
Simulation of nanoporous materials
Molecular simulation of chemical and physical systems
Molecular simulation of biological systems
Computational soft matter