Magnetism, Spectroscopy, Theory
Design of high-temperature single-molecule magnets
The volume of stored digital information is increasing exponentially, and the economic and environmental costs could be mitigated by increasing data densities by orders of magnitude. In place of standard storage media, data could potentially be stored in individual molecules on the nanoscale using single-molecule magnets (SMMs). Molecular data storage could dramatically increase data densities, but memory must persist at economically viable temperatures. We have pioneered approaches for designing some of the best-performing SMMs known, and we are now working to understand in more detail the origins of magnetic relaxation (the process by which magnetic information is lost) to further improve magnetic memory in molecules.
Understanding paramagnetic MRI contrast agents
Non-invasive bioimaging has revolutionised healthcare, and developing more sensitive and informative probes is paramount for early detection in a wide range of diseases. We are investigating prototype MRI contrast agents using a range of measurements and computational techniques to understand how molecules can be designed to elicit more diagnostic information from a single MRI scan.
Designing molecular spin qubits for quantum information
Of the many potential implementations of quantum bits (qubits), molecular spin qubits are particularly favourable: e.g. they have a low fabrication cost, are perfectly identical and are chemically tuneable. Furthermore, they can be engineered to be robust against magnetic noise and exhibit quantum coherence times rivalling solid state qubits. We are investigating how they can be protected from other environmental degrees of freedom such as vibrational noise, such that they maintain their coherence properties in device-like architectures.
Methods and tools for modelling magnetic properties
We are active in developing computational approaches for modelling, understanding, and predicting magnetic properties, which are implemented in three popular codes: PHI, MAGELLAN and CC-FIT2. We have also recently developed tools for calculating hyperfine coupling from first principles using CASSCF-SO methods, and calculating spin-phonon or vibronic coupling parameters analytically.
Intramolecular magnetic interactions
We are interested in the fundamental intramolecular magnetic interactions that occur within complexes of d- or f-elements. This work encompasses both measurement and theory, and attempts to find appropriate models or rules that govern such interactions.
Unravelling the electronic structure of uranium molecules
We are using a huge array of physical techniques combined with theoretical modelling to shed light on the detailed electronic structure of uranium molecules. Such a fundamental study aims to provide information on physical and chemical properties of the heaviest elements, towards strategies for remediation and repurposing of nuclear waste.