Spectroscopy and Dynamics

Developing and utilising spectroscopic techniques, including electron paramagnetic resonance and cavity enhanced spectroscopy as well as modern computational methods, for application to species of chemical and biological interest, such as understanding the structure and dynamics of reactive intermediates, catalysts and biomolecules.

The focus of our research interests lie in the development and application of advanced spectroscopic techniques, coupled with fundamental theoretical research into electronic and molecular structure. Key strengths include Electron Paramagnetic Resonance (EPR) and laser based cavity enhanced spectroscopy, which are used to elucidate the mechanisms and properties of transient species of relevance to a wide range of chemistry. Theoretical work includes development of new methods for improving the accuracy and reliability of first-principles calculations, applied to the prediction and understanding of molecular structure and reactivity, and inter- and intra-molecular non-covalent interactions. Much of our work is performed in collaboration with other research sections, including Catalysis & Interfacial Science, Biological Chemistry, and Molecular synthesis.

Ymchwil

The grouping has a wide range ofresearch interests, including:

Applicationsof Electron Paramagnetic Resonance (EPR) spectroscopy for:

Mechanistic understanding of reaction pathways in homogeneous catalysis.
Investigating visible light photocatalysis of metal oxide systems.
Detecting and probing the role of free radical intermediates in selective catalytic oxidation.
Understanding the structure and conformational changes of transition metal complexes relevant to asymmetric catalysis.

We are also interested in the development of Perturbation Methodsto study the kinetics of catalytic reactions including pressureand MW induced perturbations to monitor non-equilibrium paramagnetic intermediatesinvolved in catalytic reactions.

UV andinfrared cavity enhanced spectroscopy:

Investigating the spectroscopy of trace atmospheric gases and radicals, using UV and IR optical transitions for highly selective detection.
infrared spectroscopy to investigate atmospheric radical reaction mechanisms and their reaction kinetics.
infrared spectroscopy to probe aerosol nucleation mechanisms and composition.

Developmentof new theoretical methods:

The development of new approximations and computational methods for improving the accuracy and reliability of first-principles molecular electronic structure.
The implementation of ab initio methods for large molecules, including linear-scaling methodology, and hybrid embedding methods.
High-performance computing, including parallel computing.

Applicationof theoretical methods:

Theoretical studies of non-covalent interactions, including hydrogen bonding and π-stacking, and their role in biological and drug molecules.
Molecular properties to describe and predict and inter- and intramolecular interactions.
Prediction of solvation and transport of pharmaceutical and industrial compounds.
Theoretical investigation of chemical bonding and reactivity in organic and inorganic compounds.

Find out more details of group members specific research interests by looking at their individual profiles under the people tab.