Welcome to my page!
Maths, materials, modelling - chemistry.
Judith B. Rommel is currently a Knowledge Transfer Fellow at the Department of Chemistry of the University of Cambridge, United Kingdom and the company BIOVIA - Dassault Systèmes. 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.
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 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.
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.
Theory - Mathematics - Modelling
Development of concepts, theories, and models for multi-scale modelling requires:
since 2016 Knowledge Transfer Fellow Dassault Systèmes BIOVIA, Cambridge, United Kingdom.
since 2013 Research Fellow of St. Edmund's College and Department of Chemistry, Cambridge, UK.
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.
Deutsche Physikalische Gesellschaft (DPG), in English: German Physical Society
Talks & Posters
You find a full list of my 33 invited and contributed talks and 15 posters at conferences, universities, and companies in various countries including Europe, Israel, and USA in this pdf.
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
Computer simulations save experimental costs and time and give in synergy with experiment a broader understanding of the scientific results.
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
You find a full list of courses I tought in this pdf.