Publications

X Author: Gerbrand Ceder

2015

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(link is external)
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(link is external)
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(link is external)
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(link is external)
de Jong, Maarten, Wei Chen, Thomas Angsten, Anubhav Jain, Randy Notestine, Anthony C. Gamst, , Marcel Sluiter, Krishna Ande, Chaitanya, , 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(link is external)
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(link is external)
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(link is external)
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(link is external)

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(link is external)

2013

Ceder, Gerbrand, and Kristin A. Persson."The Stuff of Dreams."Scientific American 309.6 (2013) 36-40. DOI(link is external)
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(link is external)
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(link is external)
Wu, Yabi, Predrag Lazic, Geoffroy Hautier, Kristin A. Persson, and Gerbrand Ceder."First principles high throughput screening of oxynitrides for water-splitting photocatalysts."Energy & Environmental Science 6.1 (2013) 157-168. DOI(link is external)

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(link is external)
Persson, Kristin A., , Bryn Waldwick, , Predrag Lazic, and Gerbrand Ceder."Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states."Physical Review B 85.23 (2012). DOI(link is external)
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(link is external)
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(link is external)
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(link is external)
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(link is external)
Upreti, , Shailesh, Natasha A. Chernova, Jie Xiao, Joel K. Miller, Olga V. Yakubovich, Jordi Cabana, Clare P. Grey, Vincent L. Chevrier, Gerbrand Ceder, Janice L. Musfeldt, and M. Stanley Whittingham."Crystal structure, physical properties, and electrochemistry of copper substituted LiFePO4 single crystals."Chemistry of Materials 24 (2012) 166-173. DOI(link is external)

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(link is external)
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(link is external)
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(link is external)
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(link is external)
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(link is external)