Mark D Asta
Publications
Viewing 12 of 12 publications
2019
High-throughput Computational Study of Halide Double Perovskite Inorganic Compounds." Chemistry of Materials (2019).
, , , , , , , , , , and . "2015
A database to enable discovery and design of piezoelectric materials." Scientific Data 2.1 (2015).
, , , , and . "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.
, , , , , , , , , , , , , , and . "Charting the complete elastic properties of inorganic crystalline compounds." Scientific Data 2 (2015).
, , , , , , , , , , , , , , and . "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.
, , , , , and . "2018
Matminer: An open source toolkit for materials data mining." Computational Materials Science 152 (2018) 60–69.
, , , , , , , , , , , , , , , and . "2016
Predicting defect behavior in B2 intermetallics by merging ab initio modeling and machine learning." npj Computational Materials 2.1 (2016).
, , , , , , , and . "Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment." Journal of Materials Chemistry C 4.20 (2016) 4414–4426.
, , , , , , , , , , , , , and . "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.
, , , , , , , , , , , , , , , , and . "A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds." Scientific Reports 6.1 (2016).
, , , , , , , and . "2014
Computational and Experimental Investigation of Ti Substitution in Li1(NixMnxCo1-x-yTiy)O2 for Lithium-Ion Batteries." The Journal of Physical Chemistry Letters 5 (2014) 3649–3655.
, , , , and . "Surface reconstruction and chemical evolution of stoichiometric layered cathode materials for lithium-ion batteries." Nature communications 5 (2014).
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