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Computational Catalysis with Density Functional Theory
08 Aug 2018 | Contributor(s):: Kevin Greenman, Peilin Liao
Heterogeneous catalysis is used in a significant portion of production processes in the industrialized world, which makes maximizing the efficiency of catalysts a high priority. However, the immense number of candidates for new catalysts precludes the possibility of testing all of them by...
Reproducing DFT calculations of Al2O3/GaAs interface structure and Fermi level pinning
18 Mar 2015 | | Contributor(s):: Alejandro Strachan
The goal of this resource is to demonstrate how to reproduce the results of the following research paper using the nanoMATERIALS SeqQuest DFT simulation tool on nanoHUB. In addition to reproducing the paper's results, users can run variations of the simulation to explore the...