J
James E. Saal
Researcher at Northwestern University
Publications - 77
Citations - 5785
James E. Saal is an academic researcher from Northwestern University. The author has contributed to research in topics: Alloy & Density functional theory. The author has an hindex of 26, co-authored 68 publications receiving 3948 citations. Previous affiliations of James E. Saal include Pennsylvania State University.
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Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)
TL;DR: The Open Quantum Materials Database (OQMD) as mentioned in this paper contains over 200,000 DFT calculated crystal structures and will be freely available for public use at http://oqmd.org.
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The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies
Scott Kirklin,James E. Saal,Bryce Meredig,Alexander Thompson,Jeff W. Doak,Muratahan Aykol,Stephan Ruhl,Chris Wolverton +7 more
TL;DR: The Open Quantum Materials Database (OQMD) as discussed by the authors is a high-throughput database consisting of nearly 300,000 density functional theory (DFT) total energy calculations of compounds from the Inorganic Crystal Structure Database (ICSD).
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Combinatorial screening for new materials in unconstrained composition space with machine learning
Bryce Meredig,Amit Agrawal,Scott Kirklin,James E. Saal,Jeff W. Doak,Alan J Thompson,Kunpeng Zhang,Alok Choudhary,Chris Wolverton +8 more
TL;DR: A machine learning model is constructed from a database of thousands of density functional theory calculations that can predict the thermodynamic stability of arbitrary compositions without any other input and with six orders of magnitude less computer time than DFT.
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High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications
TL;DR: In this article, the authors present a high-throughput density functional theory (HT-DFT) study of 5,329 cubic and distorted perovskite ABO3 compounds to screen for thermodynamically favorable two-step thermochemical water splitting (TWS) materials.
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Enthalpies of formation of magnesium compounds from first-principles calculations
Hui Zhang,Shun Li Shang,James E. Saal,Arkapol Saengdeejing,Yi Wang,Long Qing Chen,Zi Kui Liu +6 more
TL;DR: In this paper, an energy database of binary magnesium compounds was developed from first-principles calculations and the calculated lattice parameters and enthalpies of formation of binary compounds in these systems were compared with both experimental data and thermodynamic databases.