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most citedImplicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

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physics.comp-ph2012★ 16 cited

Framework for solvation in quantum Monte Carlo

Kathleen A. Schwarz, Ravishankar Sundararaman, Kendra Letchworth-Weaver +2

Employing a classical density-functional description of liquid environments, we introduce a rigorous method for the diffusion quantum Monte Carlo calculation of free energies and t…