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Research themes

Our research strategy encompasses six cross-disciplinary research themes. These are are flexible and responsive, dissecting the traditional disciplines of chemistry, to offer a broad research portfolio designed to tackle the world's grand challenges.

Our strategic vision is to advance interdisciplinary research through the fundamental and basic understanding of chemistry, and we are committed to solving significant societal challenges, whilst contributing to national economic growth through new discoveries.

The following research themes are:

All staff contribute to these themes, drive our continued growth and represent agile groupings ready to respond to cutting-edge and future challenges in the chemical sciences:

Biological chemistry

This theme focuses on a range of problems at the interface of chemistry, biology, medicine and ecology. It aims to probe and engineer the reactions and interactions of biological molecules, focusing on proteins and nucleic acids.

The research impacts diverse areas from enhanced health and wellbeing for efficient, sustainable manufacture of chemicals. Our School has specific strengths in:

  • biocatalysis
  • mechanistic enzymology
  • bioorganic and bioinorganic chemistry
  • synthetic biology and biomolecular interactions
  • biomolecular NMR and MS
  • biophotonics and optogenetics
  • medicinal chemistry
  • organic synthesis
  • pheromones
  • other semiochemicals of plants.

Computation and modelling

Our emphasis lies in the development of computational methods for electron correlation, electron density analysis, quantitative structure-activity relationship (QSAR), advanced methods of molecular dynamics and importance sampling, thermal and electronic transport calculations, correlated and many-body methods applied to the solid state.

We have a strong interest in software development and in the effective exploitation of high-performance parallel computers. This supports our research in:

  • adsorption / reactivity of oxide and metallic surfaces
  • microporous materials
  • mechanistic studies of organic reactions
  • structure and function of bio-molecules
  • proton exchange and transport in solutions
  • simulation of drug-receptor binding
  • simulation of phase transformations in solids.

Computational and theoretical chemistry also forms an overarching structure complimenting many of the above themes.

Development of advanced spectroscopies

We focus on the development and applications of advanced spectroscopic and characterisation techniques, to unravel fundamental properties of materials and biostructures, including

  • a new X-ray birefringence imaging technique
  • new powder X-ray diffraction methods
  • in situ SS NMR studies for structure determination from non-crystalline materials
  • time resolved and perturbation methods in EPR
  • cavity enhanced laser spectroscopies.

We apply these developments to mechanistic understanding of chemical and biological pathways in catalysis, understanding structure and dynamics of reactive intermediates, selective detection of trace atmospheric gases and radicals.

Enabling technologies for sustainable synthesis

Our research not only impacts on chemistry, but also fosters new interdisciplinary collaborations with engineering, mathematics and computer science.

It achieves a deeper understanding of modern chemical organic synthesis tools (such as flow chemistry, mechanochemistry, electroorganic synthesis) by integrating with robotics, AI and machine learning to demonstrate expedient and automated discovery of new materials.

Collaboration with computer scientists enable the interfacing of discovery platforms with remote touchscreen intelligent control and programming robotic devices to execute bespoke optimising algorithms, for rapid learning and discovery.

Hierarchical functional materials and energy

This theme develops materials for use in energy applications including membranes for natural gas purification and carbon capture, the design and synthesis of materials for hydrogen storage, fuel cells and catalysts for the enhanced production of biofuels.

It covers the tailored synthesis of organic-and inorganic-based materials and their study as functional architectures. This can be used for engineering light-harvesting systems, storage and conversion of energy, optoelectronic devices, sensing and molecular imaging.

  • Our areas of unique strength include
  • organic synthesis of pi-conjugated molecular graphenes
  • polymer mediated drug-delivery systems
  • flame-retardant polymers, functional nano-fluidic devices
  • chemistry and physics of solid inclusion compounds
  • dynamic properties of crystal growth mechanisms
  • metal-organic frameworks (MOFs).


Research spans biological, homogeneous and heterogeneous catalysis, underpinned and supported by theory and characterisation, with broad expertise across the discipline that expands beyond traditional catalysis silos to deliver research of fundamental and technological importance.

It covers a wide range of complementary disciplines, including surface science, electrochemistry, organometallic, organic and biological chemistry.

Areas of specific and targeted growth include:

  • catalysis for environmental remediation
  • water treatment
  • methodologies for fine chemical synthesis
  • new materials
  • decarbonisation of petrochemicals and fuels (including CO2 conversion, sustainable synthetic fuels and intermediates, clean oxidations and hydrogenations, replacement of toxic, precious or geopolitically-unfavourable metals).

A major emphasis is to exploit the emergent understanding of properties of supported gold and bi-metallic nanoparticles. Research in homogeneous catalysis is developing novel ligands to exploit first-row transition and main-group metals, particularly in asymmetric catalysis.

Working with partners in industry, we exploit this research to deliver innovation and impact through the development of new catalytic processes.

Cardiff Catalysis Institute

Established in 2008, the Cardiff Catalysis Institute is central to the catalysis theme, but also cuts across and draws membership from all research themes.