Better models of solvation in quantum chemistry

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Presently the key competing techniques for modelling solvation of chemical processes are QM/MM, in which the quantum mechanical treatment of the solute is treated in a molecular mechanical model of the solvent; and continuum solvation models, in which the dielectric response of the solvent is considered. Both have their strengths, but the key disadvantage of the former is the need for extensive thermodynamic sampling; and the key disadvantage of the latter is lack of treatment of any effect beyond dielectric screening. In the project we aim to build better theoretical models for solvation, improving the coverage of important physical effects whilst still avoiding the need for expensive simulations. The three key elements are: (1) inclusion of effects other than dielectric screening, such as Pauli repulsion and dispersion; (2) construction of models that correctly account for the effect of the solvent on molecular structure of the solute, by including terms to account for the energetic const of forming the cavity; and (3) rigorous testing and chemical applications in the field of optimization of transition metal homogeneous catalysts