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.
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:
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