Development of NMR Crystallography

Solid-state NMR is a highly sensitive probe of atomic-scale structure and dynamics in materials. The assignment and interpretation of experimental NMR spectra increasingly relies on predictions from first-principles electronic-structure calculations based on density-functional theory (DFT).

Over the past two decades, Yates and co-workers have developed computational methods for predicting NMR parameters directly from materials simulations, based on the Gauge Including Projector Augmented-Wave (GIPAW) approach. These calculations are now widely used by experimentalists and have helped drive the development of the field known as NMR Crystallography, in which experimental NMR measurements and computational modelling are combined to determine and understand atomic-scale structure.

As NMR experiments become increasingly sophisticated, there is a need to develop simulations of greater accuracy and capable of predicting a wider range of experimental observables. PhD projects in this area can take several directions, ranging from the development and implementation of new electronic-structure methods for calculating novel NMR properties, to the benchmarking, validation and application of recently developed computational approaches.

Applications span a wide range of materials, including pharmaceutical compounds, catalysts and solid-state electrolytes, providing opportunities to work closely with experimental researchers and to use first-principles calculations to address challenging problems in materials structure and characterisation.

Projects can be tailored towards theoretical and computational method development, scientific software implementation, or applications to experimentally relevant materials, depending on the interests and strengths of the student.

For more information contact Prof. Jonathan Yates.