Publications

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2011
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.
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.