The institute Computational Physical Chemistry is embedded in the department of chemistry. It is part of the excellence cluster Smart Interfaces and was founded in March 2009. Our research focuses on modeling of molecular liquids, complex fluids, and soft materials in bulk and at interfaces under equilibrium and nonequilibrium conditions.

We use molecular simulation approaches, and develop new computational methods and molecular models that can be linked in hierarchical simulations which span several orders of magnitude in time and length scales.

We have open positions for students or postdocs interested in multiscale simulations of complex fluids

open positions

- Chunli Li, Jiawei Shen, Christine Peter and Nico F. A. van der Vegt

A Chemically Accurate Implicit-Solvent Coarse-Grained Model for Polystyrenesulfonate Solutions

Macromolecules 2012, 45, 2551−2561

dx.doi.org/10.1021/ma202490h

- Debashish Mukherji, Nico F. A. van der Vegt, Kurt Kremer, and Luigi Delle Site

Kirkwood−Buff Analysis of Liquid Mixtures in an Open Boundary Simulation

J. Chem. TheoryComput. 2012, 8, 375−379

10.1021/ct200709h