COSMO Research Sampler

What is the mechanism of proton conduction in fuel cells? How does the microscopic structure of a solid-liquid interface affect the properties and the processing of an alloy? What are the consequences of the quantum mechanical behaviour of hydrogen nuclei? Can we rationalize the complex structural features present in biological systems as well as in polymers?

At the Laboratory of Computational Science and Modelling we try to answer this kind of questions by simulating matter at the atomic scale, reproducing on a computer the motion of atoms and molecules. We develop new modelling techniques to accelerate simulations, and use machine learning algorithms to obtain fast and accurate predictions of materials’ properties, as well as to support our intuitive understanding of the underlying physical-chemical processes.

You can learn more on what we do, and what methods we use, on the Research page, or on the News Archive. If you are interested in joining us, have a look at the Jobs page for open positions and application instructions.



Nuclear Quantum Effects Enter the Mainstream

The approximation underlying most atomistic simulations to treat nuclei classically can lead to large errors and the failure to capture important physical effects. A review reports on recent developments that enable modelling of quantum

Computing the Free Energy of Defects

Entropy is a measure of disorder, and it does indeed play an important role in determining the stability of defects. Research by Bingqing Cheng, from the Laboratory of Computational Science and Modelling, shows how this oft-neglected te