Computational Chemistry

Betalac pot

The expertise of the Computational Chemistry Group (CCG) ranges from ab initio electronic structure methods through classical molecular simulation to mesoscale simulation. We aim to support the UK academic community in these fields and provide expert assistance to UK industry. The CCG combines two former groups of the Computational Science and Engineering Department (Molecular Simulation and Quantum Chemistry).

Academic Support

We support research in UK universities primarily through scientific collaboration and software development. We support the CCP5 Collaborative Computational Projects, which are major computational projects in the UK. At any given time we are also engaged in a number of scientific projects with UK and overseas universities.

We also provide tuition in the areas of quantum chemistry and molecular simulation and in the use of the software developed at Daresbury.

Industrial Support

Computational chemistry is increasingly used in industry to improve the efficiency and understanding of chemical processes. We support this through provision of software and training and through collaboration. Many of the major manufacturers of chemicals in the UK and elsewhere have worked with the CCG in recent years.

Software Development

We coordinate the development number of computational chemistry software. The software codes are constantly tested and modified with the inclusion of advanced computational methodologies so as to completely exploit the capability of the state-of-the-art massively parallelised supercomputers. The aim is to produce quality software that can meet and exceed the current modelling demands to answer complex chemical and molecular process for both academics and industry.

The following are some of the software packages that are currently maintained by a group of dedicated scientific programmers in CCG:

  • DL_POLY - The molecular dynamics program suite to handle a variety of molecular systems.
  • DL_FIELD – Atomic force field tool for DL_POLY.
  • DL_ANALYSER – General analysis tool for DL_POLY
  • DL_MONTE – The monte-carlo simulation program.
  • DL_AKMC – General purpose adaptive kinetic Monte Carlo program.
  • DL_MESO – Mesoscopic simulation including lattice Boltzmann and dissipative particle dynamics.
  • ChemShell – Program environment that handles data and communications of various computational chemistry packages, in particular for hybrid QM/MM calculations.
  • DL-FIND – An open-source geometry optimisation library.

See the software page for more information. 

Further Information

If you would like more information about the work of the Computational Chemistry Group or you are interested in collaborating with us please contact Ilian Todorov.

Science and Technology Facilities Council Switchboard: 01793 442000