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Electronic Structure of Polymer Dielectrics: The Role of Chemical and Morphological Complexity, Submitted (2018).    CIF.Zip
Dopants Promoting Ferroelectricity in Hafnia: Insights from a comprehensive Chemical Space Exploration, Chem. Mater. 29, 9102 (2017).    ARTICLE    CIF.Zip
Electronic Structure of Polyethylene: Role of Chemical, Morphological and Interfacial Complexity, Sci. Rep. 7, 6128 (2017).    ARTICLE    CIF.Zip
First principles study of Cr poisoning in solid oxide fuel cell cathodes: Application to (La,Sr)CoO3, Comput. Mat. Sci. 137, 6 (2017).    ARTICLE    CIF.Zip
A hybrid organic-inorganic perovskite dataset, Sci. Data 4, 170057 (2017).    ARTICLE    CIF.Zip
Machine Learning Force Fields: Construction, Validation, and Outlook, J. Phys. Chem. C, 121 (1), 511 (2017).    ARTICLE    OUTCAR.Zip
Dopants in Lanthanum Manganite: Insights from First-Principles Chemical Space Exploration, J. Phys. Chem. C, 120, 22126 (2016).    ARTICLE    CIF.Zip
Machine Learning Assisted Predictions of Intrinsic Dielectric Breakdown Strength of ABX3 Perovskites, J. Phys. Chem. C, 120, 14575 (2016).    ARTICLE    CIF.Zip
Stabilization of metastable phases in hafnia owing to surface energy effects, Appl. Phys. Lett. 108, 172902 (2016).    ARTICLE    CIF.Zip
From Organized High-throughput Data to Phenomenological Theory: The Example of Dielectric Breakdown, Chem. Mater., 28, 1304 (2016).    ARTICLE    CIF.Zip
Layered structures of organic/inorganic hybrid halide perovskites, Phys. Rev. B, 93, 094105 (2016).    ARTICLE    CIF.Zip
A polymer dataset for accelerated property prediction and design, Sci. Data, 3, 160012 (2016).    ARTICLE    CIF.Zip
Pathways towards ferroelectricity in hafnia, Phys. Rev. B. 90, 064111 (2014).    ARTICLE    CIF.Zip

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