Quantum embedding for condensed-phase reactivity

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Computational modelling has a major and increasing role in modern chemistry. Grand challenges for the chemical sciences include cheap, clean and reliable synthesis of any molecule; harnessing the sun's energy for chemical change; and understanding the origins of biological complexity. For modellers the central challenge lies in elevating the status of existing methods so that they can cope with very large and complex molecules, and with processess that only take place over relatively long timescales. Quantum embedding - the central idea in this proposed network - will allow us to focus highly accurate quantum mechanical descriptions of molecules at exactly the place where it matters: in the active sites of enzymes; at the point where photons are absorbed; or at the reactive sites on surfaces. Bringing the required technologies together demands collaboration: and four leading research groups propose networking activities in the current proposal, three in the US and one in the UK.