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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 chemistry.

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.