Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways.

Abstract

Solid-liquid interfaces are at the heart of many modern-day technologies and provide a challenge to many materials simulation methods. A realistic first-principles computational study of such systems entails the inclusion of solvent effects. In this work, we implement an implicit solvation model that has a firm theoretical foundation into the widely used… (More)
DOI: 10.1063/1.4865107

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Cite this paper

@article{Mathew2014ImplicitSM, title={Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways.}, author={Kiran R. Mathew and Ravishankar Sundararaman and Kendra Letchworth-Weaver and T. A. Arias and Richard G. Hennig}, journal={The Journal of chemical physics}, year={2014}, volume={140 8}, pages={084106} }