The simulation of chemical reactions in solution has been a grand challenge in computational chemistry. As a step towards tackling this challenge, we have applied the weighted ensemble path sampling method in conjunction with a hybrid quantum mechanical and molecular mechanical (QM/MM) approach to efficiently simulate a diffusion-controlled reaction. In part, we have focused on the addition of azide anion to a series of triphenylmethyl-derived cations. In the simulations, the reactants are treated quantum mechanically and the solvent mixture of acetonitrile and water molecules is treated classically. The resulting simulations will be validated by comparing the computed rate constants of the diffusion controlled reactions with experimentally measured values.

Efficient QM/MM simulations of a diffusion-controlled chemical reaction

244th National Meeting (2012)

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