Shyue P Ong
Publications
Viewing 15 of 15 publications
2015
Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening." The Journal of Physical Chemistry Letters 6 (2015) 283–291.
, , , , , , , and . "The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on REpresentational State Transfer (REST) principles." Computational Materials Science 97 (2015) 209–215.
, , , , , , and . "The Electrolyte Genome project: A big data approach in battery materials discovery." Computational Materials Science 103 (2015) 56–67.
, , , , , , , , , and . "2011
A high-throughput infrastructure for density functional theory calculations." Computational Materials Science 50 (2011) 2295–2310.
, , , , , , , and . "Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials." Energy & Environmental Science 4 (2011) 3680–3688.
, , , , , , , and . "Formation enthalpies by mixing GGA and GGA+ U calculations." Physical Review B 84.4 (2011).
, , , , , , and . "Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations." Journal of Materials Chemistry 21 (2011) 17147–17153.
, , , , , and . "Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput Ab Initio Calculations." Chemistry of Materials 23.15 (2011) 3495–3508.
, , , , , , and . "Recharging lithium battery research with first-principles methods." MRS Bulletin 36.03 (2011) 185–191.
, , , and . "2013
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis." Computational Materials Science 68 (2013) 314–319.
, , , , , , , , , and . "Commentary: The Materials Project: A materials genome approach to accelerating materials innovation." APL Materials 1.1 (2013).
, , , , , , , , , , and . "2010
Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations." Electrochemistry Communications 12.3 (2010) 427–430.
, , , , and . "2012
Community Accessible Datastore of High-Throughput Calculations: Experiences from the Materials Project." High Performance Computing, Networking, Storage and Analysis (SCC) 2012. IEEE, 2012. 1244–1251.
, , , , , , , and . "From the computer to the laboratory: materials discovery and design using first-principles calculations." Journal of Materials Science 47.21 (2012) 7317–7340.
, , and . "Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability." Physical Review B 85 (2012) 155208–155208.
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