502 citations · 1.3k across the 18 of their papers we have counts for
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cond-mat.mtrl-sci2015★ 14 cited
SCAN: An Efficient Density Functional Yielding Accurate Structures and Energies of Diversely-Bonded Materials
Jianwei Sun, Richard C. Remsing, Yubo Zhang +9
Kohn-Sham density functional theory (DFT) is a widely-used electronic structure theory for materials as well as molecules. DFT is needed especially for large systems, ab initio mol…
cond-mat.mtrl-sci2015★ 54 cited
A Systematic Study of Chloride Ion Solvation in Water using van der Waals Inclusive Hybrid Density Functional Theory
Arindam Bankura, Biswajit Santra, Robert A. DiStasio +3
In this work, the solvation and electronic structure of the aqueous chloride ion solution was investigated using Density Functional Theory (DFT) based \textit{ab initio} molecular…