Introduction

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, group leader Peter Bolhuis explains. "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."

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."

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."

Research

Computational Chemistry is one of the six research themes united in the Van 't Hoff Institute for Molecular Science at the University of Amsterdam. The research in the Computational Chemistry Group focuses on the development and application of molecular simulation methodology to obtain a better understanding of the behavior of (bioinspired) materials and of biochemical and physical processes that are of technological and scientific importance The scope of the research can be divided in several subtopics:

• Catalysis
  The effect of temperature and environment on a chemical reaction is studied by molecular simulations employing density functional calculations.
• Material Science
  The prediction of material properties is of interest from both an academic and an industrial point of view. Molecular simulation is complementary to experiment and can - in principle - be used to design novel materials.
• Modeling of biochemical and biophysical phenomena
  Inside a living cell, proteins interact with each other in complex manners. Molecular simulation is employed to study structure, dynamics and function of all-atom and coarse-grained model proteins.
• The right method to get the right answer
  Molecular simulation is computationally intensive. New computational methods are introduced and developed in order to enhance the simulation efficiency.

Contact

Professor Peter Bolhuis
Computational Chemistry Group
Van 't Hoff Institute for Molecular Sciences
University of Amsterdam
PO Box 94720
1090 GE Amsterdam
The Netherlands

Visiting address:
Science Park 904
1098 XH Amsterdam

Phone: +31-20-525-6447
Fax: +31-20-525-5604
e-mail: p.g.bolhuis@uva.nl