54 citations · 54 across the 1 of their papers we have counts for
3 papers
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…
physics.chem-ph2013
Ab initio studies of ionization potentials of hydrated hydroxide and hydronium
Charles W. Swartz, Xifan Wu
The ionization potential distributions of hydrated hydroxide and hydronium are computed with many-body approach for electron excitations with configurations generated by {\it ab in…
cond-mat.mtrl-sci2011
Modeling functional piezoelectricity in perovskite superlattices with competing instabilities
Charles Swartz, Xifan Wu
Based on the locality principle of insulating superlattices, we apply the method of Wu {\it et al} [Phys. Rev. Letter {\bf 101}, 087610 (2008)] to the piezoelectric strains of indi…