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Victor García, David Zorrilla and Manuel Fernández Electronic confinement effects on the reaction field type calculations of solvent effects International Journal of Quantum Chemistry 113

Version of Record online: 8 JUN 2013 | DOI: 10.1002/qua.24482

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Solvated molecules play a critical role in chemistry and biology. Theoretical studies of such molecules are complicated due to the presence of the solvent and are usually modeled as being located in a cavity formed by intersecting spheres. This work takes the influence of the presence of the solute explicitly into account in formulating the boundary conditions inherent in the problem. The results are expected to enhance understanding of this difficult problem.

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