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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 2017Show all

2 papers · 1 filter

physics.chem-ph2017

First Principles Free-Energy Theory of Solvation with Atomic Scale Liquid Structure

Kendra Letchworth-Weaver, Ravishankar Sundararaman, T. A. Arias

Quantum-chemical processes in liquid environments impact broad areas of science, from molecular biology to geology to electrochemistry. While density-functional theory (DFT) has en…

cond-mat.mtrl-sci2017★ 405 cited

JDFTx: software for joint density-functional theory

Ravishankar Sundararaman, Kendra Letchworth-Weaver, Kathleen A. Schwarz +3

Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing…