Research interests
The focus of Dr Kuprov's research group is on theoretical and computational methods of quantum theory. Major recent results are:
1. The development and implementation of a pattern-matching processor for the automated processing of quantum decoherence theory equations. The resulting processor turned out to be superior to human intelligence in what was traditionally the domain of the latter - analytical derivations and transformations.
2. The discovery and implementation of polynomially scaling spin dynamics simulation algorithms, which eliminated decades-old bottlenecks and enabled quantum simulations of dynamics in large coupled spin systems. The resulting open-source software package (http://spindynamics.org) runs full quantum mechanical simulations of systems with over 50 spins in minutes - something that was unthinkable just three years ago.
The recent highlights of collaborative research are:
1. The discovery of the first 'chemical compass' molecule, which changes its properties when rotated with respect to the Earth's magnetic field. This has major implications in our understanding of animal navigation, specifically the mechanisms of 'magnetic sense' exhibited by migratory birds.
2. The development of paramagnetic pH-responsive contrast agents for early-stage MRI (magnetic resonance imaging) cancer diagnostics. Because cancer tissue is frequently more acidic than healthy tissue, these molecules provide tumour-specific contrast in the resulting images.
The current ongoing research includes:
1. The development of "direct" magnetic resonance molecular structure refinement tools, where atomic coordinates are optimized directly against the experimental spectra. This was made possible by the above mentioned efficient spin dynamics simulation algorithms.
2. The development of standardized markup languages for the description of spin systems and experiments. Inputs used by the existing spectrometers and simulation software are historically convoluted ad hoc schemes, and there is a consensus in the community that a central standard format is required.
3. Theoretical research into the structures and magnetic properties of lanthanide-based paramagnetic MRI (magnetic resonance imaging) contrast agents used in cancer diagnostics.
4. A systematic search for long-lived states in large spin systems for use as magnetization storage pools in magnetic resonance spectroscopy.
Research group
Computational Systems Chemistry
Research project(s)
Dr Ilya KuprovChemistry University of Southampton Highfield Southampton SO17 1BJ
Room Number: 30/3041
Dr Ilya Kuprov's
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