Publications
Publications by Category
2011
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
Jain, Anubhav, S.-A Seyed-Reihani, Christopher C Fischer, David J Couling, Gerbrand Ceder, and William H Green."Ab initio screening of metal sorbents for elemental mercury capture in syngas streams."Chemical Engineering Science
65.10 (2010) 3025-3033. 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
2007
Jain, Anubhav, and Vivian Stojanoff."Are you centered? An automatic crystal-centering method for high-throughput macromolecular crystallography."Journal of synchrotron radiation
14.Pt 4 (2007) 355-60. DOI