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A Unified Electrostatic And Cavitation Model For First-Principles Molecular Dynamics In Solution

JOURNAL OF CHEMICAL PHYSICS, no. 7 (2006): 74103-74103

Cited: 97|Views28
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Abstract

The electrostatic continuum solvent model developed by [Fattebert and Gygi J. Comput. Chem. 23, 662 (2002); Int. J. Quantum Chem. 93, 139 (2003)] is combined with a first-principles formulation of the cavitation energy based on a natural quantum-mechanical definition for the surface of a solute. Despite its simplicity, the cavitation cont...More

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