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Development of Semiempirical Models for Proton Transfer Reactions in Water

Author(s): Shihao Wang

This letter presents a method for the parametrization of semiempirical models for proton transfer reactions in water clusters. Two new models are developed: AM1-W, which is a reparameterization of the classic AM1 model, and AM1PG-W, which is a modified AM1-...

Article GUID: 26588263