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, model and control atomic and molecular motion in chemical reactivity. Modern experimental probes used in our group include, terahertz spectroscopy, which looks at collective molecular motions in condensed phase, as well as velocity map imaging and femtosecond spectroscopy, probing 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:

  • Development of computational methods of quantum dynamics capable of treating large number of quantum particles.
  • Computer simulations of quantum dynamics of chemical reactions.  In particular we focus on ultrafast photochemical processes occurring on a time scale of few hundreds of femtoseconds. 
  • Development of new theories of 2D infrared and terahertz spectroscopies.  
  • 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

Applications of this work include protein and peptide dynamics such as peptide cyclization, photochemistry of biological building blocks, design of light harvesting moleculs, simulation and interpretation of spectra.

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.  Novel 2-D spectroscopic techniques, particularly at THz frequencies.
  • Time-resolved diffraction methods for structural biology
  • 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.

In the area of Terahertz spectroscopy we have developed new On-Chip techniques and new LT-GaAs-on-quartz based photoconductive emitters for THz spectroscopy, as well as new methods to improve correlation between calculated and experimental infrared and THz spectra of crystalline materials and time-resolved crystallography and spectroscopy using the Hadamard Transform

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


  • Dedicated Terahertz electronic and photonic equipment
  • 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.


Our engagement with industry is well developed, if specialised, through EU collaborations involving SMEs across Europe engaged in developing detector and laser technologies. 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 collaborate with the Terahertz, Electronics and Photonic group and the Bragg Centre for Materials Research.  We also have a number of long standing international collaborations with researchers in Europe and the USA.

Further information

View all members of our research group and publications.

PhD projects

We have opportunities for prospective postgraduate researchers. Find out more.

Contact us

If you are interested in collaborating with us or joining our research team, please get in touch with a relevant member of staff.