Publications
Publications by Category
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