Publications
Publications by Category
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. DOI
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. DOI
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. DOI
2011
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
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