• Welcome to my page!

    Maths, materials, modelling - chemistry.

    Judith B. Rommel is currently a Research Fellow at the Department of Chemistry of the University of Cambridge, United Kingdom. She has a strong multidisciplinary background and is interested in predictive multiscale modelling.

    Below you find more details about her research ranging from materials design over chemisorption on metals and tunnelling in enzymes to mathematical modelling and theory development.


    Industrial and academic collaborations are welcome. You find my contact details here.

  • Publications

    Judith B. Rommel, Johannes Kästner

    J. Am. Chem. Soc. 133, 10195 (2011)

    Judith B. Rommel, Johannes Kästner

    J. Chem. Phys. 134, 184107 (2011)

    Judith B. Rommel, T. P. M. (Fedor) Goumans, Johannes Kästner

    J. Chem. Theory Comput. 7, 690 (2011)

    Jan Meisner, Judith B. Rommel, Johannes Kästner


    J. Comput. Chem. 32, 3456 (2011)


    Judith B. Rommel, Yu Liu, Hans-Joachim Werner, Johannes Kästner

    J. Phys. Chem. B 116, 13682 (2012)

    Judith B. Rommel

    PhD thesis, University of Stuttgart, Germany, 2012

    Enrique Abad, Judith B. Rommel, Johannes Kästner

    J. Biol. Chem. 289, 13726 (2014)

    Yanchuan Zhang, Judith B. Rommel, Marko T. Cvitaš, Stuart C. Althorpe

    Phys. Chem. Chem. Phys. 16, 24292 (2014)

    Judith B. Rommel

    Zenodo. http://doi.org/10.5281/zenodo.159466

    Adrian N. Beyer, Jeremy O. Richardson, Peter J. Knowles, Judith Rommel, Stuart C. Althorpe

    J. Phys. Chem. Lett., 2016, 7 (21), pp 4374–4379

  • My Research

    My research focuses on predictive multiscale modelling in inorganic materials (e.g. chemisorption on metal surfaces), organic materials (e.g. enzymes), and theory development.

    Chemisorption on Metals

    Chemisorption is crucial for a wide number of industrial processes. We use a multi-scale approach to bridge electronic structure models in the femtosecond range to models of molecular kinetics on the nanosecond time scale.

    • Close collaboration with experimentalists

    Tunnelling in Enzymes

    The enzyme glutamate mutase catalyses a radical reaction. A multiscale approach combining quantum mechanics with molecular mechanics (QM/MM) showed:

    • the reaction proceeds via a fragmentation-recombination mechanism;

    • the influence of the enzyme is mainly electrostatical and to a lesser degree sterical;

    • new promising experimental targets.


     You find more details in my PhD thesis and in my publications.

    Theory - Mathematics - Modelling

    Development of concepts, theories, and models for multi-scale modelling requires:

    • Uncertainty and error quantification in molecular modelling
    • Model validation and verification
    • Finding sound mathematical models and concepts to describe chemical systems.
  • Curriculum Vitae

    since 2013 Research Fellow of St. Edmund's College and Department of Chemistry, Cambridge, UK.
    2016 -2017 Knowledge Transfer Fellow Dassault Systèmes BIOVIA, Cambridge, United Kingdom.
    2012 - 2014 Fedor-Lynen Reserach Fellow of the Alexander von Humboldt Foundation, University of Cambridge, Department of Chemistry, Cambridge, UK, joint project with Prof. David Wales and Prof. Stuart Althorpe.
    2009 – 2012 Research associate and PhD student at Stuttgart Research Centre for Simulation Technology and Cluster of Excellence "Simulation Technology" (SimTech) with Johannes Kästner, Universität Stuttgart, Institute of Theoretical Chemistry as main adviser and Helmut Harbrecht as coadviser.

    Mar. - Apr. 2011 Visiting scholar at Weizmann Institute of Science, Department of Chemical Physics Rehovot, Israel with Eli Pollak
    Jan. 2011 Visiting scholar at University of Michigan, Department of Chemistry, with Neil Marsh
    Oct. - Nov. 2010 Visiting scholar at SLAC National Accelerator Laboratory, with Hannes Jónsson, University of Iceland

    2008 - 2009 Teacher for Mathematics and Biology, German academic high school (Gymnasium), Germany.

    2002 - 2007 Studying Mathematics and Biology at Universität Ulm, thesis with Karsten Urban, Institute of Numerical Mathematics.



    Deutsche Physikalische Gesellschaft (DPG), in English: German Physical Society

    Arbeitsgemeinschaft Theoretische Chemie (AGTC)


  • Talks & Posters

    You find a full list of my invited and contributed talks and 15 posters at conferences, universities, and companies in various countries including Europe, Israel, and USA in this pdf.

  • Research Field

    Theoretical and Computational Chemistry

    My research field is theoretical and computational chemistry, an interdisciplinary research area. Based on high performance computer simulations I work on

    • exploring the potential of new materials, catalysts and medical drugs,
    • predicticting new molecules and materials,
    • understanding puzzling questions from experiments in chemistry, physics and biology.

    Computer simulations save experimental costs and time and give in synergy with experiment a broader understanding of the scientific results.

    Research Methods

    The simulation methods in the field range from methods with roots in theoretical chemistry over theoretical physics to mathematics, engineering and computer science. The research includes among many other examples

    • quantum chemical analysis of structure and electronic properties of materials, solid states and condensed matters,
    • classical force field based methods (molecular mechanics) for protein ligand interactions,
    • combined quantum - classical methods (QM/MM) to explore the reaction mechanisms of enzymes,
    • quantum statistical methods to understand the role of tunnelling during catalytic reactions.
  • Teaching

    You find a full list of courses I tought in this pdf.

  • Contact

    Here you have a couple of ways to get in touch with me.

    Email address

    jbr36 "at" cam "dot" ac "dot" uk

    Department of Chemistry
    Lensfield Road
    CB2 1EW Cambridge
    United Kingdom