Publications

X Author: Charles J. Moore

2012

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
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
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