Computational chemistry and chemical physics

Computational Chemistry and Chemical Physics research at the University of Leeds

At its most fundamental, chemistry is the ‘art’ of transforming one molecule into another. This research group builds on the foundations laid by physicists and chemists in the 20th century, by striving to understand and control atomic and molecular motion in chemical reactivity. Modern experimental probes, such as velocity map imaging and femtosecond spectroscopy, have been developed that allow exquisitely detailed probing of chemical reactions involving a small number of atoms with quantum state resolution and temporal resolution on the natural timescale of bond breaking.

Novel computational and analytical methods for quantum dynamics are an equally important part of our work, complementing and often driving the experimental programme. Our long term research goals are to apply this knowledge to the study of much more complicated reactions and processes, building links with biology and quantum physics, as well as atmospheric and astrophysical chemistry. Our work divides into two main areas:

Computational chemistry

Our research in this area focuses on:

  • Multidimensional quantum mechanics of reactive systems
  • Rigorous quantification of dynamical reaction mechanisms and stereochemistry on a variety of scales
  • Kinetic modelling of solution phase and biochemical phenomena
  • Accelerated classical molecular dynamics
  • Ultrafast electronic and nuclear dynamics in large molecular complexes after photoexcitation.

Applications of this work include protein folding and biophotochemistry, modelling of solution phase and gas phase chemistry ultrafast spectroscopic measurements.

Experimental chemical physics

Our research in this area focuses on:

  • Femtosecond pump-probe spectroscopy
  • Photoelectron spectroscopy
  • Velocity map imaging of molecular reaction dynamics
  • THz and Raman spectroscopy
  • Coherent control of chemical reactions by optical pulse shaping.

Recent applications have been to energy transfer in CuInS2 quantum dot nanoparticles, the links between gas and solution phase photodissociation dynamics in simple heteroaromatic molecules and the atmospheric implications of novel channels in methyl nitrite photodissociation.

We’re also interested in understanding the chemical basis of biological self-organisation and the design of bio-inspired devices or materials.


  • Femtosecond, picosecond and nanosecond laser sources, from the IR to the deep UV
  • Molecular beam instruments and velocity map imaging spectrometers
  • Amplitude and phase shapers for coherent control experiments
  • Dedicated computational resources and access to large multiprocessor facilities.

Links with industry

Our engagement with industry is well developed, if specialised, through EU collaborations involving SMEs across Europe engaged in developing detector and laser technologies. Also, our research overlaps strongly with the Atmospheric and Planetary Chemistry research group and with the Topological Quantum Information and Molecular and Nanoscale groups in physics. We also have a number of long standing international collaborations with researchers in Europe and the USA.

Research team

If you are interested in collaborating with us or joining our research team, please get in touch. View all members of the computational chemistry and chemical physics group.

PhD projects

We have opportunities for prospective PhD students. Potential projects can be found in the postgraduate research project opportunities directory.