Publications

2020

Bartel, Christopher J., Amalie Trewartha, Qi Wang, Alexander Dunn, Anubhav Jain, and Gerbrand Ceder."A critical examination of compound stability predictions from machine-learned formation energies."npj Computational Materials 6.1 (2020). DOI
Ji, Huiwen, Jinpeng Wu, Zijian Cai, Jue Liu, Deok-Hwang Kwon, Hyunchul Kim, Alexander Urban, Joseph K. Papp, Emily Foley, Yaosen Tian, Mahalingam Balasubramanian, Haegyeom Kim, Raphaële J. Clément, Bryan D. McCloskey, Wanli Yang, and Gerbrand Ceder."Ultrahigh power and energy density in partially ordered lithium-ion cathode materials."Nature Energy 5.3 (2020) 213 - 221. DOI

2019

Tshitoyan, Vahe, John Dagdelen, Leigh Weston, Alexander Dunn, Ziqin Rong, Olga Kononova, Kristin A. Persson, Gerbrand Ceder, and Anubhav Jain."Unsupervised word embeddings capture latent knowledge from materials science literature."Nature 571.7763 (2019) 95 - 98. DOI

2018

Kim, Haegyeom, Dong-Hwa Seo, Alexander Urban, Jinhyuk Lee, Deok-Hwang Kwon, Shou-Hang Bo, Tan Shi, Joseph K. Papp, Bryan D. McCloskey, and Gerbrand Ceder."Stoichiometric Layered Potassium Transition Metal Oxide for Rechargeable Potassium BatteriesStoichiometric Layered Potassium Transition Metal Oxide for Rechargeable Potassium Batteries."Chemistry of Materials 30.18 (2018) 6532 - 6539. DOI
Kitchaev, Daniil A., Zhengyan Lun, William D. Richards, Huiwen Ji, Raphaële J. Clément, Mahalingam Balasubramanian, Deok-Hwang Kwon, Kehua Dai, Joseph K. Papp, Teng Lei, Bryan D. McCloskey, Wanli Yang, Jinhyuk Lee, and Gerbrand Ceder."Design principles for high transition metal capacity in disordered rocksalt Li-ion cathodes."Energy & Environmental Science 11.8 (2018) 2159 - 2171. DOI
Lee, Jinhyuk, Daniil A. Kitchaev, Deok-Hwang Kwon, Chang-Wook Lee, Joseph K. Papp, Yi-Sheng Liu, Zhengyan Lun, Raphaële J. Clément, Tan Shi, Bryan D. McCloskey, Jinghua Guo, Mahalingam Balasubramanian, and Gerbrand Ceder."Reversible Mn2+/Mn4+ double redox in lithium-excess cathode materials."Nature 556.7700 (2018) 185 - 190. DOI
Zimmermann, Nils E. R., Daniel C. Hannah Hannah, Ziqin Rong, Miao Liu, Gerbrand Ceder, Maciej Haranczyk, and Kristin A. Persson."Electrostatic Estimation of Intercalant Jump-Diffusion Barriers Using Finite-Size Ion Models."The Journal of Physical Chemistry Letters 9.3 (2018) 628 - 634. DOI

2017

Lee, Jinhyuk, Joseph K. Papp, Raphaële J. Clément, Shawn Sallis, Deok-Hwang Kwon, Tan Shi, Wanli Yang, Bryan D. McCloskey, and Gerbrand Ceder."Mitigating oxygen loss to improve the cycling performance of high capacity cation-disordered cathode materials."Nature Communications 8.1 (2017). DOI
Rong, Ziqin, Penghao Xiao, Miao Liu, Wenxuan Huang, Daniel C. Hannah, William Scullin, Kristin A. Persson, and Gerbrand Ceder."Fast Mg 2+ diffusion in Mo 3 (PO 4 ) 3 O for Mg batteries."Chemical Communications 53.57 (2017) 7998 - 8001. DOI
Gibbs, Zachary M., Francesco Ricci, Guodong Li, Hong Zhu, Kristin A. Persson, Gerbrand Ceder, Geoffroy Hautier, Anubhav Jain, and G. Jeffrey Snyder."Effective mass and Fermi surface complexity factor from ab initio band structure calculations."npj Computational Materials 3.1 (2017). DOI
Canepa, Pieremanuele, Sai Gautam Gopalakrishnan, Daniel C. Hannah, Rahul Malik, Miao Liu, Kevin G. Gallagher, Kristin A. Persson, and Gerbrand Ceder."Odyssey of Multivalent Cathode Materials: Open Questions and Future Challenges."Chemical Reviews 117.5 (2017) 4287 - 4341. DOI

2016

Sun, Wenhao, Stephen T. Dacek, Shyue Ping Ong, Geoffroy Hautier, Anubhav Jain, William D. Richards, Anthony C. Gamst, Kristin A. Persson, and Gerbrand Ceder."The thermodynamic scale of inorganic crystalline metastability."Science Advances 2.11 (2016) e1600225. DOI
Liu, Miao, Anubhav Jain, Ziqin Rong, Xiaohui Qu, Pieremanuele Canepa, Rahul Malik, Gerbrand Ceder, and Kristin A. Persson."Evaluation of sulfur spinel compounds for multivalent battery cathode applications."Energy & Environmental Science 9.10 (2016) 3201 - 3209. DOI
Sun, Xiaoqi, Patrick Bonnick, Victor Duffort, Miao Liu, Ziqin Rong, Kristin A. Persson, Gerbrand Ceder, and Linda F. Nazar."A high capacity thiospinel cathode for Mg batteries."Energy & Environmental Science 9.7 (2016) 2273 - 2277. DOI
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). DOI
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). DOI
Aydemir, Umut, Jan-Hendrik Pöhls, Hong Zhu, Geoffroy Hautier, Saurabh Bajaj, Zachary M. Gibbs, Wei Chen, Guodong Li, Saneyuki Ohno, Danny Broberg, Stephen Dongmin Kang, Mark Asta, Gerbrand Ceder, Mary Anne White, Kristin A. Persson, Anubhav Jain, and G. Jeffrey Snyder."YCuTe 2 : a member of a new class of thermoelectric materials with CuTe 4 -based layered structure."Journal of Materials Chemistry A 4.7 (2016) 2461 - 2472. DOI

2015

Zhu, Hong, Geoffroy Hautier, Umut Aydemir, Zachary M. Gibbs, Guodong Li, Saurabh Bajaj, Jan-Hendrik Pöhls, Danny Broberg, Wei Chen, Anubhav Jain, Mary Anne White, Mark D. Asta, G. Jeffrey Snyder, Kristin A. Persson, and Gerbrand Ceder."Computational and experimental investigation of TmAgTe 2 and XYZ 2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening."Journal of Materials Chemistry C 3.40 (2015) 10554 - 10565. DOI
Canepa, Pieremanuele, Saivenkataraman Jayaraman, Lei Cheng, Nav Nidhi Rajput, William D. Richards, Gopalakrishnan Sai Gautam, Larry A. Curtiss, Kristin A. Persson, and Gerbrand Ceder."Elucidating the structure of the magnesium aluminum chloride complex electrolyte for magnesium-ion batteries."Energy & Environmental Science 8.12 (2015) 3718 - 3730. DOI
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
Gautam, Gopalakrishnan Sai, Pieremanuele Canepa, Rahul Malik, Miao Liu, Kristin A. Persson, and Gerbrand Ceder."First-principles evaluation of multi-valent cation insertion into orthorhombic V2O5."Chemical Communications 51.71 (2015) 13619 - 13622. DOI
Canepa, Pieremanuele, Gopalakrishnan Sai Gautam, Rahul Malik, Saivenkataraman Jayaraman, Ziqin Rong, Kevin R. Zavadil, Kristin A. Persson, and Gerbrand Ceder."Understanding the Initial Stages of Reversible Mg Deposition and Stripping in Inorganic Nonaqueous Electrolytes."Chemistry of Materials 27.9 (2015) 3317 - 3325. 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
Sun, , Wenhao, Saivenkataraman Jayaraman, Wei Chen, Kristin A. Persson, and Gerbrand Ceder."Nucleation of metastable aragonite CaCO3 in seawater."Proceedings of the National Academy of Sciences 112 (2015) 3199-3204. 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