690 citations · 1.3k across the 10 of their papers we have counts for
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Two-Dimensional Forms of Robust CO Reduction Photocatalysts
Steven B. Torrisi, Arunima K. Singh, Joseph H. Montoya +2
Novel photoelectrocatalysts that use sunlight to power the CO reduction reaction will be crucial for carbon-neutral power and energy-efficient industrial processes. Scalable ph…
Efficient Pourbaix diagrams of many-element compounds
Anjli Patel, Jens K. Nørskov, Kristin A. Persson +1
Pourbaix diagrams have long been an essential tool for determining the phase stability of solids and their associated ionic species under electrochemical conditions. In recent year…
Grain Boundary Properties of Elemental Metals
Hui Zheng, Xiang-Guo Li, Richard Tran +5
The structure and energy of grain boundaries (GBs) are essential for predicting the properties of polycrystalline materials. In this work, we use high-throughput density functional…
Pawpyseed: Perturbation-extrapolation band shifting corrections for point defect calculations
Kyle Bystrom, Danny Broberg, Shyam Dwaraknath +2
Significant progress has been made recently in the automation and standardization of ab initio point defect calculations. However, the task of developing, implementing, and benchma…