Stuart R. Gooding

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We have presented a method for modeling polarization in hybrid QM/MM calculations. The method, which expresses the induced dipoles as a set of "induced" charges, is based on the induced dipole approach and methodology for calculating potential-derived point charges from distributed multipole series. The method has the advantage that the same methodology can(More)
The compound dimethyl-2-iodobenzoylphosphonate is unusual in that it forms well-ordered crystals that clearly show short iodine-oxygen interactions in which both the iodine and the oxygen are in their normal oxidation states. These interactions were studied using a new hybrid quantum mechanical–molecular mechanical approach that employs a polarizable(More)
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