Structure and Dynamics

Our research

The challenges we address focus upon understanding atomic scale structure, bonding and reactivity.

We aim to achieve a more detailed understanding of the structure and dynamics of matter. Our skills include a broad range of bespoke synthesis of unique chemical compounds and computational and theoretical research which help stretch the boundaries of chemical knowledge and understanding. 

It is underpinned by the development and use of sophisticated and globally unique instruments.

Our research centres on:

• bespoke synthesis of unique chemical compounds
• understanding intramolecular interactions using microwave spectroscopy
• properties of molecules and materials under external stimuli (temperature, pressure, light)
• probing materials with novel electronic and/or magnetic properties
• aerosols for medicinal and environmental chemistry
• computational chemistry and data science

 We then apply this understanding to a broad set of applications.

Research themes

Molecular and Materials Design

We focus on the creation of new types of molecule and solids. We do this through rational design and bespoke synthesis.

Examples of systems under investigation include:

• Synthesis and reactions of metal complexes having novel coordination environments.
• New methods for the stabilisation of heavier main group carbene analogues.
• New directions in organolanthanide chemistry.
• Expanding alkali metal chemistry into new and unconventional oxidation states.

 

Structural chemistry

Research involves the development and use of bespoke, sophisticated and globally unique instruments.

A major focus of our research is the influence of external stimuli (temperature, pressure and light) on the crystalline state.

We correlate the structural response (dynamics) with these perturbations from ambient conditions.

These studies include:

• probing materials with novel electronic and/or magnetic properties
• looking at fundamental impact of extreme conditions on the crystallisation process

Spectroscopy

We perform time-resolved optical and infra-red spectroscopy. We characterise important photophysical processes in the context of energy materials and photonics.

Working across chemistry and physics, we use optical trapping, light scattering and spectroscopy techniques for aerosol characterisation and aerosol chemistry.

The broadband microwave spectrometer at Newcastle University is globally-unique. It has excellent capabilities for the study of isolated molecules and complexes.

Recent research in microwave spectroscopy has explored:

• interactions between nitrogenous bases significant in biochemistry
• the gas phase chemistry of isolated atoms of the important catalysts, platinum and palladium.

 

Theory and computation

Theory and computations are important tools for providing atomistic insight into structure.

Research in this area is focused upon the nanoscience of surfaces and interfaces. We achieve this by modelling electronic structures and transport with state-of–the-art codes.

Deep mechanistic understanding of non-equilibrium dynamics, such as chemical reactivity, can also be achieved with theory.

Research develops and applies quantum dynamics methods to study processes occurring in excited states.

Wherever possible, our academics combine our simulations with time-resolved experiments, such as those performed at X-ray Free Electron Lasers.