Theoretical Spin Dynamics Group
University of Oxford |
Research interests
- Highly efficient spin dynamics simulation algorithms
- Fundamental theory of NMR and EPR spectroscopy
- Quantum mechanical calculation of magnetic properties
- Molecular structure determination using NMR and ESR spectroscopy
- Spin dynamics simulation software and data formats
- Chemical and biological effects of weak magnetic fields
Current research projects
- Polynomially scaling spin dynamics simulation algorithms: development of computationally efficient approaches to spin dynamics simulations. The current prototype version of the Spinach library can handle coupled systems with over 200 spins.
- XML specificaton language for spin systems: development of a program-independent and platform-independent standard format for the description of NMR and ESR spin systems.
- Automated symbolic processing of relaxation theory equations: development of a pattern-matching processor to facilitate the analytical transformations encountered in the context of Bloch-Redfield-Wangsness relaxation theory.
- Theoretical modelling of chemical and biological effects of weak magnetic fields: development of theoretical and computational tools for modelling and analysis of magnetochemical processes (collaboration with the research groups of Peter Hore and Christiane Timmel at Oxford).
- Quantum mechanical modelling of cancer diagnostics agents: DFT calculation of structures and magnetic properties of pH-responsive lanthanide-containing MRI contrast agents. Analysis and quantification of experimental data using state-of-the-art relaxation theory tools (collaboration with the research group of David Parker at Durham).
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