In this MSE Seminar, Wennie Wang of the University of Texas at Austin will discuss the challenges of rational materials selection and defect engineering when considering low-dimensional materials and their interfaces.  In this talk, Wang will present theoretical and computational models for developing a microscopic understanding of materials defects in transition metal semiconducting compounds,  understanding their connections to device-level performance, and identifying avenues for designing defects in energy sustainability applications. The talk will contain a few case studies on on-going efforts related to i) developing structure-activity relationships in layered electrocatalysts for hydrogen production through a coupled computational and experimental approach, ii) predicting trends in defect energetics in low-dimensional materials for resistive switching applications for next-generation computing, and iii) understanding relationships between molecular packing and optical spectra in organic molecular crystals for enhanced efficiency in photoconversion processes.