Publications

Found 28 results
Filters: Author is Hautier, Geoffroy  [Clear All Filters]
2013
A. Jain, Ong, S. Ping, Hautier, G., Chen, W., Richards, W. Davidson, Dacek, S., Cholia, S., Gunter, D., Skinner, D., Ceder, G., and Persson, K. A., Commentary: The Materials Project: A materials genome approach to accelerating materials innovation, Apl Materials, vol. 1, no. 1, 2013.
G. Hautier, Jain, A., Mueller, T., Moore, C., Ong, S. Ping, and Ceder, G., Designing Multielectron Lithium-Ion Phosphate Cathodes by Mixing Transition Metals, Chemistry of Materials, vol. 25, no. 10, pp. 2064 - 2074, 2013.
Y. Wu, Lazic, P., Hautier, G., Persson, K., and Ceder, G., First principles high throughput screening of oxynitrides for water-splitting photocatalysts, Energy & Environmental Science, vol. 6, no. 1, pp. 157 - 168, 2013.
V. L. Chevrier, Hautier, G., Ong, S. Ping, Doe, R. E., and Ceder, G., First-principles study of iron oxyfluorides and lithiation of FeOF, Physical Review B, vol. 87, no. 9, 2013.
G. Hautier, Miglio, A., Ceder, G., Rignanese, G. - M., and Gonze, X., Identification and design principles of low hole effective mass p-type transparent conducting oxides, Nature Communications, vol. 4, 2013.
X. Ma, Hautier, G., Jain, A., Doe, R., and Ceder, G., Improved Capacity Retention for LiVO2 by Cr Substitution, Journal of the Electrochemical Society, vol. 160, no. 2, pp. A279 - A284, 2013.
S. Ping Ong, Richards, W. Davidson, Jain, A., Hautier, G., Kocher, M., Cholia, S., Gunter, D., Chevrier, V. L., Persson, K. A., and Ceder, G., Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis, Computational Materials Science, vol. 68, pp. 314 - 319, 2013.
H. Chen, Hao, Q., Zivkovic, O., Hautier, G., Du, L. - S., Tang, Y., Hu, Y. - Y., Ma, X., Grey, C. P., and Ceder, G., Sidorenkite (Na3MnPO4CO3): A New Intercalation Cathode Material for Na-Ion Batteries, Chemistry of Materials, vol. 25, no. 14, pp. 2777 - 2786, 2013.
2011
G. Hautier, Fischer, C., Ehrlacher, V., Jain, A., and Ceder, G., Data Mined Ionic Substitutions for the Discovery of New Compounds, Inorganic Chemistry, vol. 50, no. 2, pp. 656 - 663, 2011.
T. Mueller, Hautier, G., Jain, A., and Ceder, G., Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing, Chemistry of Materials, vol. 23, no. 17, pp. 3854 - 3862, 2011.
A. Jain, Hautier, G., Ong, S. Ping, Moore, C. J., Fischer, C. C., Persson, K. A., and Ceder, G., Formation enthalpies by mixing GGA and GGA plus U calculations, Physical Review B, vol. 84, no. 4, 2011.
A. Jain, Hautier, G., Moore, C. J., Ong, S. Ping, Fischer, C. C., Mueller, T., Persson, K. A., and Ceder, G., A high-throughput infrastructure for density functional theory calculations, Computational Materials Science, vol. 50, no. 8, pp. 2295 - 2310, 2011.
H. Zhou, Upreti, S., Chernova, N. A., Hautier, G., Ceder, G., and M. Whittingham, S., Iron and Manganese Pyrophosphates as Cathodes for Lithium-Ion Batteries, Chemistry of Materials, vol. 23, no. 2, pp. 293 - 300, 2011.
G. Hautier, Jain, A., Chen, H., Moore, C., Ong, S. Ping, and Ceder, G., Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations, Journal of Materials Chemistry, vol. 21, no. 43, pp. 17147 - 17153, 2011.
G. Hautier, Jain, A., Ong, S. Ping, Kang, B., Moore, C., Doe, R., and Ceder, G., Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations, Chemistry of Materials, vol. 23, no. 15, pp. 3495 - 3508, 2011.
J. Chul Kim, Moore, C. J., Kang, B., Hautier, G., Jain, A., and Ceder, G., Synthesis and Electrochemical Properties of Monoclinic LiMnBO3 as a Li Intercalation Material, Journal of the Electrochemical Society, vol. 158, no. 3, pp. A309 - A315, 2011.
S. Ping Ong, Chevrier, V. L., Hautier, G., Jain, A., Moore, C., Kim, S., Ma, X., and Ceder, G., Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials, Energy & Environmental Science, vol. 4, no. 9, pp. 3680 - 3688, 2011.

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