Computational Chemistry
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
Cuppen research group
Simulation of transformations in molecular solids
Ensing research group
Molecular simulation of materials and chemistry
Dubbeldam research group
Simulation of nanoporous materials
Ilie research group
Multiscale simulations of biomolecular systems
Meijer research group
Molecular simulation of chemical and physical systems
Pérez de Alba Ortíz research group
Simulation and design of molecular and soft matter systems
Vreede research group
Molecular simulation of biological systems