Anubhav Jain

Publications

Viewing 25 of 83 publications

2016

Jain, Anubhav, Yongwoo Shin, and Kristin A Persson. "Computational predictions of energy materials using density functional theory." Nature Reviews Materials 1.1 (2016).

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Jain, Anubhav, Kristin A Persson, and Gerbrand Ceder. "Research Update: The materials genome initiative: Data sharing and the impact of collaborative ab initio databases." APL Materials 4.5 (2016).

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de Jong, Maarten, Wei Chen, Randy Notestine, Kristin A Persson, Gerbrand Ceder, Anubhav Jain, Mark D Asta, and Anthony C Gamst. "A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds." Scientific Reports 6.1 (2016).

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2015

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.

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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.

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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.

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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.

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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.

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2011

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.

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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.

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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.

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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.

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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).

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2013

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.

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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).

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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.

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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.

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2010

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.

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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.

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2012

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.

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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.

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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.

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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.

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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.

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