The high-throughput highway to computational materials design
Curtarolo, Stefano, Hart, Gus L. W., Nardelli, Marco Buongiorno, Mingo, Natalio, Sanvito, Stefano, Levy, Ohad
Published in Nature materials (01.03.2013)
Published in Nature materials (01.03.2013)
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Journal Article
Relative grain boundary energies from triple junction geometry: Limitations to assuming the Herring condition in nanocrystalline thin films
Patrick, Matthew J., Rohrer, Gregory S., Chirayutthanasak, Ooraphan, Ratanaphan, Sutatch, Homer, Eric R., Hart, Gus L． W., Epshteyn, Yekaterina, Barmak, Katayun
Published in Acta materialia (01.01.2023)
Published in Acta materialia (01.01.2023)
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Journal Article
Tensor-Reduced Atomic Density Representations
Darby, James P, Kovács, Dávid P, Batatia, Ilyes, Caro, Miguel A, Hart, Gus L W, Ortner, Christoph, Csányi, Gábor
Published in Physical review letters (14.07.2023)
Published in Physical review letters (14.07.2023)
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Journal Article
Machine-learned multi-system surrogate models for materials prediction
Nyshadham, Chandramouli, Rupp, Matthias, Bekker, Brayden, Shapeev, Alexander V., Mueller, Tim, Rosenbrock, Conrad W., Csányi, Gábor, Wingate, David W., Hart, Gus L. W.
Published in npj computational materials (18.04.2019)
Published in npj computational materials (18.04.2019)
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Journal Article
Comprehensive Search for New Phases and Compounds in Binary Alloy Systems Based on Platinum-Group Metals, Using a Computational First-Principles Approach
Hart, Gus L. W., Curtarolo, Stefano, Massalski, Thaddeus B., Levy, Ohad
Published in Physical review. X (01.12.2013)
Published in Physical review. X (01.12.2013)
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Journal Article
Uncovering Compounds by Synergy of Cluster Expansion and High-Throughput Methods
Levy, Ohad, Hart, Gus L. W, Curtarolo, Stefano
Published in Journal of the American Chemical Society (07.04.2010)
Published in Journal of the American Chemical Society (07.04.2010)
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Journal Article
Evolutionary approach for determining first-principles hamiltonians
Hart, Gus L. W, Blum, Volker, Walorski, Michael J, Zunger, Alex
Published in Nature materials (01.05.2005)
Published in Nature materials (01.05.2005)
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Journal Article
The New Face of Rhodium Alloys: Revealing Ordered Structures from First Principles
Levy, Ohad, Chepulskii, Roman V, Hart, Gus L. W, Curtarolo, Stefano
Published in Journal of the American Chemical Society (20.01.2010)
Published in Journal of the American Chemical Society (20.01.2010)
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Journal Article
First principles thermodynamical modeling of the binodal and spinodal curves in lead chalcogenides
Usanmaz, Demet, Nath, Pinku, Plata, Jose J, Hart, Gus L W, Takeuchi, Ichiro, Nardelli, Marco Buongiorno, Fornari, Marco, Curtarolo, Stefano
Published in Physical chemistry chemical physics : PCCP (14.02.2016)
Published in Physical chemistry chemical physics : PCCP (14.02.2016)
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Journal Article
Machine learning for alloys
Hart, Gus L. W., Mueller, Tim, Toher, Cormac, Curtarolo, Stefano
Published in Nature reviews. Materials (01.08.2021)
Published in Nature reviews. Materials (01.08.2021)
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Journal Article
Stability and instability of long-period superstructures in binary Cu–Pd alloys: A first principles study
Bärthlein, Stefan, Winning, Elke, Hart, Gus L.W., Müller, Stefan
Published in Acta materialia (01.03.2009)
Published in Acta materialia (01.03.2009)
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Journal Article
AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations
Curtarolo, Stefano, Setyawan, Wahyu, Wang, Shidong, Xue, Junkai, Yang, Kesong, Taylor, Richard H., Nelson, Lance J., Hart, Gus L.W., Sanvito, Stefano, Buongiorno-Nardelli, Marco, Mingo, Natalio, Levy, Ohad
Published in Computational materials science (01.06.2012)
Published in Computational materials science (01.06.2012)
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Journal Article
Effectiveness of smearing and tetrahedron methods: best practices in DFT codes
Jorgensen, Jeremy J, Hart, Gus L W
Published in Modelling and simulation in materials science and engineering (01.09.2021)
Published in Modelling and simulation in materials science and engineering (01.09.2021)
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Journal Article
AFLOW: An automatic framework for high-throughput materials discovery
Curtarolo, Stefano, Setyawan, Wahyu, Hart, Gus L.W., Jahnatek, Michal, Chepulskii, Roman V., Taylor, Richard H., Wang, Shidong, Xue, Junkai, Yang, Kesong, Levy, Ohad, Mehl, Michael J., Stokes, Harold T., Demchenko, Denis O., Morgan, Dane
Published in Computational materials science (01.06.2012)
Published in Computational materials science (01.06.2012)
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