Geoffroy Hautier

Publications

Viewing 14 of 39 publications

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.

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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.

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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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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.

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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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Kim, Jae C, Charles J Moore, Byoungwoo Kang, Geoffroy Hautier, Anubhav Jain, and Gerbrand Ceder. "Synthesis and Electrochemical Properties of Monoclinic LiMnBO₃ as a Li Intercalation Material." Journal of The Electrochemical Society 158.3 (2011) A309-A309.

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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.

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2010

Hautier, Geoffroy, Christopher C Fischer, Anubhav Jain, Tim Mueller, and Gerbrand Ceder. "Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory." Chemistry of Materials 22 (2010) 3762–3767.

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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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2009

Doe, Robert E, Kristin A Persson, Geoffroy Hautier, and Gerbrand Ceder. "First Principles Study of the Li-BiF Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithium." Electrochemical and Solid State Letters 12.7 (2009) A125-A128.

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