Shyue P Ong

Publications

Viewing 15 of 15 publications

2015

Qu, Xiaohui, Anubhav Jain, Nav Nidhi Rajput, Lei Cheng, Yong Zhang, Shyue P Ong, Miriam Brafman, Edward Maginn, Larry A Curtiss, and Kristin A Persson. "The Electrolyte Genome project: A big data approach in battery materials discovery." Computational Materials Science 103 (2015) 56–67.

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Ong, Shyue P, Shreyas Cholia, Anubhav Jain, Miriam Brafman, Dan Gunter, Gerbrand Ceder, and Kristin A Persson. "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.

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Cheng, Lei, Rajeev S Assary, Xiaohui Qu, Anubhav Jain, Shyue P Ong, Nav Nidhi Rajput, Kristin A Persson, and Larry A Curtiss. "Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening." The Journal of Physical Chemistry Letters 6 (2015) 283–291.

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2013

Jain, Anubhav, Shyue P Ong, Geoffroy Hautier, Wei Chen, William D Richards, Stephen T Dacek, Shreyas Cholia, Dan Gunter, David Skinner, Gerbrand Ceder, and Kristin A Persson. "Commentary: The Materials Project: A materials genome approach to accelerating materials innovation." APL Materials 1.1 (2013).

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Ong, Shyue P, William D Richards, Anubhav Jain, Geoffroy Hautier, Michael Kocher, Shreyas Cholia, Dan Gunter, Vincent L Chevrier, Kristin A Persson, and Gerbrand Ceder. "Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis." Computational Materials Science 68 (2013) 314–319.

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2012

Gunter, Dan, Shreyas Cholia, Anubhav Jain, Michael Kocher, Kristin A Persson, Lavanya Ramakrishnan, Shyue P Ong, and Gerbrand Ceder. "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.

Hautier, Geoffroy, Anubhav Jain, and Shyue P Ong. "From the computer to the laboratory: materials discovery and design using first-principles calculations." Journal of Materials Science 47.21 (2012) 7317–7340.

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Hautier, Geoffroy, Shyue P Ong, Anubhav Jain, Charles J Moore, and Gerbrand Ceder. "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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2011

Ceder, Gerbrand, Geoffroy Hautier, Anubhav Jain, and Shyue P Ong. "Recharging lithium battery research with first-principles methods." MRS Bulletin 36.03 (2011) 185–191.

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Hautier, Geoffroy, Anubhav Jain, Hailong Chen, Charles J Moore, Shyue P Ong, and Gerbrand Ceder. "Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations." Journal of Materials Chemistry 21 (2011) 17147–17153.

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Ong, Shyue P, Vincent L Chevrier, Geoffroy Hautier, Anubhav Jain, Charles J Moore, Sangtae Kim, XiaoHui Ma, and Gerbrand Ceder. "Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials." Energy & Environmental Science 4 (2011) 3680–3688.

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Hautier, Geoffroy, Anubhav Jain, Shyue P Ong, Byoungwoo Kang, Charles J Moore, Robert E Doe, and Gerbrand Ceder. "Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput Ab Initio Calculations." Chemistry of Materials 23.15 (2011) 3495–3508.

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Jain, Anubhav, Geoffroy Hautier, Shyue P Ong, Charles J Moore, Christopher C Fischer, Kristin A Persson, and Gerbrand Ceder. "Formation enthalpies by mixing GGA and GGA+ U calculations." Physical Review B 84.4 (2011).

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Jain, Anubhav, Geoffroy Hautier, Charles J Moore, Shyue P Ong, Christopher C Fischer, Tim Mueller, Kristin A Persson, and Gerbrand Ceder. "A high-throughput infrastructure for density functional theory calculations." Computational Materials Science 50 (2011) 2295–2310.

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2010

Ong, Shyue P, Anubhav Jain, Geoffroy Hautier, Byoungwoo Kang, and Gerbrand Ceder. "Thermal stabilities of delithiated olivine MPO₄ (M=Fe, Mn) cathodes investigated using first principles calculations." Electrochemistry Communications 12.3 (2010) 427–430.

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