Joshua R. John

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Utilizing the recently developed ONIOM-ccCA methodology, the proton affinities (PAs) of small biomolecules (∼15 nonhydrogen atoms) were determined. The ONIOM-ccCA method was used to predict the PAs of eight amine-containing molecules and these predictions were then compared with experiment. In these comparisons, a protocol for the determination of the model(More)
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