Geoffroy Hautier

Publications

Viewing 13 of 38 publications

2012

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.

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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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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.

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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).

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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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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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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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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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2013

Hautier, Geoffroy, Anubhav Jain, and Tim Mueller. "Designing Multi-Electron Lithium-Ion Phosphate Cathodes by Mixing Transition Metals." Chemistry of Materials 25.10 (2013) 2064–2074.

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Jain, Anubhav, Ivano E Castelli, Geoffroy Hautier, David H Bailey, and Karsten W Jacobsen. "Performance of genetic algorithms in search for water splitting perovskites." Journal of Materials Science 48.19 (2013) 6519–6534.

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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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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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