Publications

X Author: Anubhav Jain X 2

2015

Rong, Ziqin, Rahul Malik, Pieremanuele Canepa, Sai Gautam Gopalakrishnan, Miao Liu, Anubhav Jain, Kristin A. Persson, and Gerbrand Ceder."Materials Design Rules for Multivalent Ion Mobility in Intercalation Structures."Chemistry of Materials 27.17 (2015) 6016 - 6021. DOI
Qu, Xiaohui, Anubhav Jain, Nav Nidhi Rajput, Lei Cheng, Yong Zhang, Shyue P. Ong, Miriam Brafman, Edward Maginn, Larry A. Curtiss, and Kristin A. Persson."The Electrolyte Genome project: A big data approach in battery materials discovery."Computational Materials Science 103 (2015) 56-67. DOI
de Jong, Maarten, Wei Chen, Thomas Angsten, Anubhav Jain, Randy Notestine, Anthony C. Gamst, Marcel Sluiter, Chaitanya Krishna Ande, Sybrand van der Zwaag, Jose J. Plata, Cormac Toher, Stefano Curtarolo, Gerbrand Ceder, Kristin A. Persson, and Mark D. Asta."Charting the complete elastic properties of inorganic crystalline compounds."Scientific Data 2 (2015). DOI
Liu, Miao, Ziqin Rong, Rahul Malik, Pieremanuele Canepa, Anubhav Jain, Gerbrand Ceder, and Kristin A. Persson."Spinel compounds as multivalent battery cathodes: a systematic evaluation based on ab initio calculations."Energy & Environmental Science 8 (2015) 964-974. DOI
Ong, Shyue P., Shreyas Cholia, Anubhav Jain, Miriam Brafman, Dan Gunter, Gerbrand Ceder, and Kristin A. Persson."The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on REpresentational State Transfer (REST) principles."Computational Materials Science 97 (2015) 209-215. DOI
Cheng, Lei, Rajeev S. Assary, Xiaohui Qu, Anubhav Jain, Shyue P. Ong, Nav Nidhi Rajput, Kristin A. Persson, and Larry A. Curtiss."Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening."The Journal of Physical Chemistry Letters 6 (2015) 283-291. DOI
Yu, , Jie, Qimin Yan, Wei Chen, Anubhav Jain, Jeffrey B. Neaton, and Kristin A. Persson."First-principles study of electronic structure and photocatalytic properties of MnNiO3 as an alkaline oxygen-evolution photocatalyst."Chemical Communications 51 (2015) 2867-2870. DOI

2014

Castelli, Ivano E., Falco Hüser, Mohnish Pandey, Hong Li, Kristian S. Thygesen, Brian Seger, Anubhav Jain, Kristin A. Persson, Gerbrand Ceder, and Karsten W. Jacobsen."New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations."Advanced Energy Materials (2014). DOI

2013

Jain, Anubhav, Ivano E. Castelli, Geoffroy Hautier, David H. Bailey, and Karsten W. Jacobsen."Performance of genetic algorithms in search for water splitting perovskites."Journal of Materials Science 48.19 (2013) 6519-6534. DOI
Jain, Anubhav, Shyue P. Ong, Geoffroy Hautier, Wei Chen, William D. Richards, Stephen Dacek, Shreyas Cholia, Dan Gunter, David Skinner, Gerbrand Ceder, and Kristin A. Persson."Commentary: The Materials Project: A materials genome approach to accelerating materials innovation."APL Materials 1.1 (2013). DOI
Hautier, Geoffroy, Anubhav Jain, and Tim Mueller."Designing Multi-Electron Lithium-Ion Phosphate Cathodes by Mixing Transition Metals."Chemistry of Materials 25.10 (2013) 2064-2074. DOI
Ong, Shyue P., William D. Richards, Anubhav Jain, Geoffroy Hautier, Michael Kocher, Shreyas Cholia, Dan Gunter, Vincent L. Chevrier, Kristin A. Persson, and Gerbrand Ceder."Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis."Computational Materials Science 68 (2013) 314-319. DOI

2012

Gunter, Dan, Shreyas Cholia, Anubhav Jain, Michael Kocher, Kristin A. Persson, Lavanya Ramakrishnan, Shyue P. Ong, and Gerbrand Ceder."Community Accessible Datastore of High-Throughput Calculations: Experiences from the Materials Project."High Performance Computing, Networking, Storage and Analysis (SCC) 2012 (2012) 1244-1251. DOI
Hautier, Geoffroy, Anubhav Jain, and Shyue P. Ong."From the computer to the laboratory: materials discovery and design using first-principles calculations."Journal of Materials Science 47.21 (2012) 7317-7340. 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
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
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