The Cambridge University Centre for Computational Chemistry groups
theoretically-minded members of the Cambridge Department of Chemistry in
premises on the recently refurbished third floor of the Department.
Around 50 members, comprising staff, research fellows, postdoctoral
associates, postgraduate students, and visiting scientists from all over
the world, work on many aspects of theoretical and computational
The theoretical research and modelling carried out at CUC³ covers
an exceptionally broad range of topics in theoretical and quantum
chemistry, condensed matter physics, surface science, and statistical
mechanics of complex and disordered systems including macromolecular
aggregates. The theoretical tools include quantum theory and density
functional theory (DFT) of electronic structure, classical DFT of
inhomogeneous fluids, statistical mechanics, and a variety of simulation
methods, including Monte Carlo, Molecular Dynamics (MD), and ab
initio MD, as well as global optimization algorithms for the
exploration of multi-dimensional energy surfaces.
Aqueous CuII ion showing highest occupied molecular orbital.
Instantaneous snapshot sampled from a spin polarized Car-Parrinello
simulation. Image provided by Michiel Sprik.