Abstract:Standard quantum chemical computations are performed on a single molecule or complex. This isolated species represents a molecule in the gas phase. While gas-phase chemistry comprises an important chemical subdiscipline, the vast majority of chemical reactions occur in solution. Perhaps most critical is that all of biochemistry takes place in an aqueous environment, and so if computational chemistry is to be relevant for biochemical applications, treatment of the solvent is imperative.Neglecting solvent effect… Show more
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