309 citations · 1.6k across the 39 of their papers we have counts for
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Transition-Metal-Oxygen Covalency Controls Ligand-Hole Stability in Li-Rich Cathode
Kuan H. Hsu, Eder G. Lomeli, Jaehoon Kim +9
Lithium-rich cathodes boast a large specific capacity due to the presence of excess lithium per transition metal. However, making use of that excess Li drives the cathodes to unusu…
Benchmark of First-Principles Titanium K-Edge X-Ray Absorption Spectral Simulations on Titanium-containing Oxides
Chuntian Cao, Joshua J. Kas, Karol Dyro +3
X-ray absorption spectroscopy (XAS) is a powerful, element-specific probe for investigating the local structural and electronic properties of materials. However, quantitative analy…
High-temperature self-energy corrections to x-ray absorption spectra
Tun S. Tan, J. J. Kas, S. B. Trickey +1
Effects of finite-temperature quasiparticle self-energy corrections to x-ray absorption spectra are investigated within the finite-temperature quasiparticle local density GW approx…
Full spectrum optical constant interface to the Materials Project
J. J. Kas, F. D. Vila, C. D. Pemmaraju +4
Optical constants characterize the interaction of materials with light and are important properties in material design. Here we present a Python-based Corvus workflow for simulatio…
Ab initio multiplet plus cumulant approach for correlation effects in x-ray photoelectron spectroscopy
J. J. Kas, J. J. Rehr, T. P. Devereaux
The treatment of electronic correlations in open-shell systems is among the most challenging problems of condensed matter theory. Current approximations are only partly successful.…
Advanced calculations of x-ray spectroscopies with FEFF10 and Corvus
J. J. Kas, F. D. Vila, J. J. Rehr +2
The real-space Green's function code FEFF has been extensively developed and used for calculations of x-ray and related spectra, including x-ray absorption (XAS), x-ray emission (X…