Publications
Publications by Category
X Author: Anubhav Jain
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
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
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