Publications

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2012
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.
Chen, Hailong, Geoffroy Hautier, Anubhav Jain, Charles J Moore, Byoungwoo Kang, Robert E Doe, Lijun Wu, Yime Zhu, Yuanzhi Tang, and Gerbrand Ceder. "Carbonophosphates: A New Family of Cathode Materials for Li-Ion Batteries Identified Computationally." Chemistry of Materials 24 (2012) 2009-2016.
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.
Jain, Anubhav, Geoffroy Hautier, Charles J Moore, Byoungwoo Kang, Jinhyuk Lee, Hailong Chen, Nancy Twu, and Gerbrand Ceder. "A Computational Investigation of Li9M3(P2O7)3(PO4)2 (M = V, Mo) as Cathodes for Li Ion Batteries." Journal of The Electrochemical Society 159.5 (2012) A622-A633.
Upreti, Shailesh, Natasha A Chernova, Jie Xiao, Joel K Miller, Olga V Yakubovich, Jordi Cabana, Clare P Grey, Vincent L Chevrier, Gerbrand Ceder, Janice L Musfeldt, and M. Stanley Whittingham. "Crystal structure, physical properties, and electrochemistry of copper substituted LiFePO4 single crystals." Chemistry of Materials 24 (2012) 166-173.
Ma, XiaoHui, Geoffroy Hautier, Anubhav Jain, Robert E Doe, and Gerbrand Ceder. "Improved Capacity Retention for LiVO2 by Cr Substitution." Journal of the Electrochemical Society 160.2 (2012) A279-A284.
Persson, Kristin A, Bryn Waldwick, Predrag Lazic, and Gerbrand Ceder. "Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states." Physical Review B 85.23 (2012).
2011
Hautier, Geoffroy, Christopher C Fischer, Virginie Ehrlacher, Anubhav Jain, and Gerbrand Ceder. "Data Mined Ionic Substitutions for the Discovery of New Compounds." Inorganic Chemistry 50 (2011) 656-663.
Mueller, Tim, Geoffroy Hautier, Anubhav Jain, and Gerbrand Ceder. "Evaluation of tavorite-structured cathode materials for lithium-ion batteries using high-throughput computing." Chemistry of Materials 23.17 (2011) 3854-3862.
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).
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.
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.
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.
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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