Publications
"The Abinitproject: Impact, environment and recent developments." Computer Physics Communications 248 (2020) 107042.
. "An ab initio electronic transport database for inorganic materials." Scientific Data 4.1 (2017).
. "A computational assessment of the electronic, thermoelectric, and defect properties of bournonite (CuPbSbS 3) and related substitutions." Physical Chemistry Chemical Physics 19.9 (2017) 6743 - 6756.
. "High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials." Scientific Data 4.1 (2017).
. "Investigating the Intercalation Chemistry of Alkali Ions in Fluoride Perovskites." Chemistry of Materials 29.4 (2017) 1561 - 1568.
. "Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment." Proceedings of the National Academy of Sciences 114.12 (2017) 3040 - 3043.
. "Benchmarking density functional perturbation theory to enable high-throughput screening of materials for dielectric constant and refractive index." Physical Review B 93.11 (2016).
. "Identifying different stacking sequences in few-layer CVD-grown." Physical Review B 93.4 (2016).
. "Predicting defect behavior in B2 intermetallics by merging ab initio modeling and machine learning." npj Computational Materials 2.1 (2016).
. "A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds." Scientific Reports 6.1 (2016).
. "Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment." Journal of Materials Chemistry C 4.20 (2016) 4414 - 4426.
. "YCuTe 2 : a member of a new class of thermoelectric materials with CuTe 4 -based layered structure." Journal of Materials Chemistry A 4.7 (2016) 2461 - 2472.
. "Charting the complete elastic properties of inorganic crystalline compounds." Scientific Data 2 (2015).
. "Computational and experimental investigation of TmAgTe 2 and XYZ 2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening." Journal of Materials Chemistry C 3.40 (2015) 10554 - 10565.
. "A database to enable discovery and design of piezoelectric materials." Scientific Data 2.1 (2015).
. "Effect of surface microstructure on electrochemical performance of garnet solid electrolytes." ACS Appl Mater Interfaces 7 (2015) 2073-81.
. "FireWorks: a dynamic workflow system designed for high-throughput applications." Concurrency and Computation: Practice and Experience 27.17 (2015) 5037 - 5059.
. "First-principles study of electronic structure and photocatalytic properties of MnNiO3 as an alkaline oxygen-evolution photocatalyst." Chemical Communications 51 (2015) 2867-2870.
. "Interrelationships among Grain Size, Surface Composition, Air Stability, and Interfacial Resistance of Al-Substituted LiLa.." ACS Applied Materials & Interfaces 7.32 (2015) 17649 - 17655.
. "Nucleation of metastable aragonite CaCO3 in seawater." Proceedings of the National Academy of Sciences 112 (2015) 3199-3204.
. "PyDII: A python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds." Computer Physics Communications 193 (2015) 118-123.
. "Distinct Solid-Electrolyte-Interphases on Sn (100) and (001) Electrodes Studied by Soft X-Ray Spectroscopy." Advanced Materials Interfaces (2014).
. "Commentary: The Materials Project: A materials genome approach to accelerating materials innovation." APL Materials 1.1 (2013).
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