Staff Science

I am an assistant professor of computational chemistry in the Inorganic Chemistry and Catalysis group at the Utrecht University. My subgroup works on the development of new techniques for multi-scale (QM/MM) molecular dynamics simulations of chemical reactions in (aqueous) solution. We apply these and other computational methods to understand and improve the catalytic processes involved in the conversion of biomass molecules into useful chemicals.

Group members

PhD students

• Jelle Boereboom
• Katarina Stanciakova
• Stanislav Simko

Postdoctoral Fellows

• Tao Jiang

I received my Masters degree in Chemistry at the VU University Amsterdam, in the theoretical chemistry group. I then did my PhD, again at the VU University Amsterdam, but this time in the laboratory of organic and inorganic chemistry with Prof. Dr. K. Lammertsma, combining experimental and computational approaches to understand the pericyclic rearrangements of organo-phosphorus compounds.

As a post-doc I changed field again, and in the world-leading computational biophysics group of Prof. Dr. M. Parrinello at the ETH Zurich I took part in the development of state of the art free energy methods in molecular dynamics. I applied these methods to study Ca2+ induced coiling and precipitation of poly-acrylates in aqueous solution. I continued to study large molecules in aqueous environment in the polymer physics department of chemical company BASF, in Ludwigshafen Germany.

Deciding that an academic career had my preference, I then joined the group of Prof. Dr. L. Visscher at the VU university Amsterdam. There I combined my expertise in molecular dynamics with the locally developed efficient (subsystem) DFT methods to describe solvent effects on small molecules. As a Veni Fellow in the same group I subsequently started my own research line, combining quantum chemical and classical approaches in a unique manner, resulting in a new multi-scale method for the simulation of diffusive systems. I also developed my own multi-scale molecular dynamics library (Flexmd), now distributed with the ADF package.

As a Marie-Curie Fellow in the group of Prof. Dr. P. Sautet at the Ecole Normale Superieure Lyon (ENSL), I further developed my approaches for the multi-scale simulation of chemical reactions, and this work has provided important insights into the advantages and limits of multi-scale schemes applied to aqueous reactivity.

In 2013 I was awarded the Vidi fellowship from the Dutch Science Foundation (NWO) develop new multi-scale methods for the description of chemical reactions in water, and apply them to catalytic biomass conversion reactions.

I am currently working as assistant professor in the Inorganic  Chemistry & Catalysis group at Utrecht University, with Prof. Dr. B. M. Weckhuysen, where I use a wide range of computational techniques to improve our understanding of catalytic reactions.