Computational Chemistry

The Computational Chemistry Group specializes in theory and computer simulation of chemical and molecular processes. The focus is on explaining practical phenomena in chemistry, biophysics and material science through fundamental principles of quantum chemistry, thermodynamics and statistical mechanics.

In doing so, the group has acquired a firm position in computational science, Peter Bolhuis explains. He leads the group together with his colleague Evert Jan Meijer. "Computational chemistry is developing at a fast pace, on the one hand driven by the continuous increase of computing power and on the other hand by the application of new theoretical concepts and novel efficient computational methods. The challenge now is to simulate more and more complex systems on increasingly longer time- and length scales."

Hierarchical approach

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Prof.dr. Peter Bolhuis

Bolhuis foresees that impressive results will be obtained by using a so-called hierarchical approach, which comprises the linking of simulation techniques for different time and length scales. "The Computational Chemistry group is one of the few molecular simulation groups in the world that have expertise on all relevant length and time scales", the group leader says. "It spans the full range from the molecular quantum level up to the macroscopic scale. And because our expertise involves both the development of novel methods as well as its application we are in a unique position to fundamentally comprehend a wide range of complex phenomena of chemical, physical, and biological nature."

Prof.dr Evert Jan Meijer

To strengthen the national and international position the HIMS group has been actively involved in creating the Amsterdam Center of Multiscale Modelling (ACMM), a cooperation with the theoretical chemistry group at the VU University and the computational biophysics group at the FOM-AMOLF research center, both in Amsterdam. Together with the Lorentz Center (Leiden University) the ACMM has become a key part of the Dutch node of the Centre Européen de Calcul Atomique et Moléculaire (CECAM). Bolhuis: "This reflects the recognition as an internationally renowned centre of computational expertise of all length and time scales relevant for chemistry and related fields in physics and biology."

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Published by  HIMS

13 June 2016