dr. R.E. (Rosa) Bulo
Gegenereerd op 2018-09-19 02:08:42


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

Postdoctoral Fellows

Strategic themes / Focus areas
Gegenereerd op 2018-09-19 02:08:42
Curriculum vitae Download PDF


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.

Gegenereerd op 2018-09-19 02:08:42
All publications
  2016 - Scholarly publications
Valencia Mendoza, Diego, Whiting, Gareth T, Bulo, Rosa E & Weckhuysen, Bert M (21.01.2016). Protonated thiophene-based oligomers as formed within zeolites - understanding their electron delocalization and aromaticity. Physical Chemistry Chemical Physics, 18 (3), (pp. 2080-2086) (7 p.).
Boereboom, Jelle M., Potestio, Raffaello, Donadio, Davide & Bulo, Rosa E. (09.08.2016). Toward Hamiltonian Adaptive QM/MM: Accurate Solvent Structures Using Many-Body Potentials. Journal of Chemical Theory and Computation, 12 (8), (pp. 3441-3448) (8 p.).
  2014 - Scholarly publications
Jiang, Tao, Göltl, Florian, Bulo, Rosa E. & Sautet, Philippe (03.07.2014). Effect of temperature on the adsorption of short alkanes in the zeolite ssz-13-adapting adsorption isotherms to microporous materials. ACS Catalysis, 4 (7), (pp. 2351-2358) (8 p.).
  2007 - Scholarly publications
Bulo, Rosa E., Siggel, Lorenz, Molnar, Ferenc & Weiss, Horst (12.02.2007). Modeling of bovine type-i collagen fibrils: Interaction with pickling and retanning agents. Macromolecular Bioscience, 7 (2), (pp. 234-240) (7 p.).
  2004 - Scholarly publications
Bulo, Rosa E., Jansen, Helen, Ehlers, Andreas W., De Kanter, Fransiscus J. J., Schakel, Marius, Lutz, Martin, Spek, Anthony L. & Lammertsma, Koop (30.01.2004). The Circumambulation of a Phosphirane: Taking 9-Phenyl-9-phosphabicyclo[6.1.0]nona-2,4,6-triene for a "Walk". Angewandte Chemie-International Edition, 43 (6), (pp. 714-717) (4 p.).
  2002 - Scholarly publications
Bulo, Rosa E., Ehlers, Andreas W., Grimme, Stefan & Lammertsma, Koop (20.11.2002). Vinylphosphirane-phospholene rearrangements: Pericyclic [1,3]-sigmatropic shifts or not?. Journal of the American Chemical Society, 124 (46), (pp. 13903-13910) (8 p.).
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Gegenereerd op 2018-09-19 02:08:43
Full name
dr. R.E. Bulo Contact details
David de Wiedgebouw

Universiteitsweg 99
Room 5.86
The Netherlands

Phone number (direct) +31 6 22 736 379
Gegenereerd op 2018-09-19 02:08:43
Last updated 13.06.2016