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20112018
most citedImplicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

3.1k citations · 4.3k across the 11 of their papers we have counts for

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Showing 2012Show all

2 papers · 1 filter

cond-mat.mtrl-sci2012★ 366 cited

Joint Density-Functional Theory of the Electrode-Electrolyte Interface: Application to Fixed Electrode Potentials, Interfacial Capacitances, and Potentials of Zero Charge

Kendra Letchworth-Weaver, T. A. Arias

This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibr…

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…