no code implementations • 6 Nov 2017 • Chen Zheng, Kiran Mathew, Chi Chen, Yiming Chen, Hanmei Tang, Alan Dozier, Joshua J. Kas, Fernando D. Vila, John J. Rehr, Louis F. J. Piper, Kristin Persson, Shyue Ping Ong
We report the development of XASdb, a large database of computed reference X-ray absorption spectra (XAS), and a novel Ensemble-Learned Spectra IdEntification (ELSIE) algorithm for the matching of spectra.
Materials Science
1 code implementation • 13 Jan 2016 • Kiran Mathew, Richard G. Hennig
In this work we describe a computationally efficient model where the electrode part of the interface is modeled at the density functional theory (DFT) level and the electrolyte part is represented through an implicit model based on the Poisson-Boltzmann equation.
Materials Science
