348 citations · 1.3k across the 14 of their papers we have counts for
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cond-mat.mtrl-sci2016★ 215 cited
A Computational Framework for Automation of Point Defect Calculations
Anuj Goyal, Prashun Gorai, Haowei Peng +2
A complete and rigorously validated open-source Python framework to automate point defect calculations using density functional theory has been developed. The framework provides an…
cond-mat.mtrl-sci2016★ 40 cited
Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures
Christopher M. Caskey, Aaron Holder, Sarah Shulda +20
Recent advances in theoretical structure prediction methods and high-throughput computational techniques are revolutionizing experimental discovery of the thermodynamically stable…