June 22, 2015
Two new papers from the group are now online. The first paper is a collaborative work with several other researchers here at UW: Professors David Ginger, Cody Schlenker, and Alex Jen. This was a joint synthetic, spectroscopic, and theoretical project that showed how the excited electronic dynamics of functionalized fullerenes can influence the photovoltaic performance of hybrid organic-perovskites. This work was published in Materials Horizons and can be found here.
The second paper focuses on the ability of energy-specific TDDFT (ES-TDDFT) to model core excitations in light elements. ES-TDDFT was developed in our group, but its ability to model core excitations had not been not yet been thoroughly investigated. This paper focused on the performance of several density functional and basis set combinations as well as on role of exact exchange and the importance diffuse and core basis functions. "Calibration of Energy-Specific TDDFT for Modeling K-edge XAS Spectra of Light Elements" is published in the Journal of Chemical Theory and Computation.