Publications

X Author: Shyue P. Ong

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. DOI
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. DOI
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. DOI

2013

Jain, Anubhav, Shyue P. Ong, Geoffroy Hautier, Wei Chen, William D. Richards, Stephen 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). DOI
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. DOI

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 (2012) 1244-1251. DOI
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. DOI
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. DOI

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. DOI
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. DOI
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. DOI
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. DOI
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). DOI
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. DOI

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. DOI