Publications
X Author: Geoffroy Hautier
2012
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. DOI
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. DOI
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. DOI
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. DOI
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. DOI
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. DOI
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). DOI
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. DOI
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. DOI
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. DOI
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. DOI
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. DOI
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. DOI