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Heterostructural Rocksalt-Wurtzite Interfaces
Data and code accompanying the following publication:
Sharad Mahatara and Stephan Lany, "Heterostructural interface engineering for ultrawide gap nitrides from first principles: TaC/AlN and TaC/GaN rocksalt-wurtzite interfaces," Physical Review Applied 22, 054044 (2024). https://...
Mahatara and LanyNational Renewable Energy Laboratory
Oct 23, 2024
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4 Resources
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Organic Photovoltaic (OPV) Database
A database of quantum mechanical calculations on organic photovoltaic candidate molecules.
Related Publications:
Peter C. St. John, Caleb Phillips, Travis W. Kemper, A. Nolan Wilson, Michael F. Crowley, Mark R. Nimlos, Ross E. Larsen. (2018) Message-passing neural networks for...
St. JohnComputational Science
Apr 10, 2024
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8 Resources
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Publicly accessible