Kristin A Persson

Publications

Viewing 25 of 178 publications

2016

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

Rajput, Nav Nidhi, Xiaohui Qu, Niya Sa, Anthony K Burrell, and Kristin A Persson. "The Coupling between Stability and Ion Pair Formation in Magnesium Electrolytes from First-Principles Quantum Mechanics and Classical Molecular Dynamics." Journal of the American Chemical Society 137 (2015) 3411–3420.

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Shao, Yuyan, Nav Nidhi Rajput, Jianzhi Hu, Mary Hu, Tianbiao Liu, Zhehao Wei, Meng Gu, Xuchu Deng, Suochang Xu, Kee Sung Han, Jiulin Wang, Zimin Nie, Guosheng Li, Kevin R Zavadil, Jie Xiao, Chongmin Wang, Wesley A Henderson, Ji-Guang Zhang, Yong Wang, Karl T Mueller, Kristin A Persson, and Jun Liu. "Nanocomposite polymer electrolyte for rechargeable magnesium batteries." Nano Energy 12 (2015) 750–759.

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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.

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Yan, Qimin, Guo Li, Paul F Newhouse, Jie Yu, Kristin A Persson, John M Gregoire, and Jeffrey B Neaton. "MnM₂V₂O₇: An Earth Abundant Light Absorber for Solar Water Splitting." Advanced Energy Materials 5 (2015).

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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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Cheng, Lei, Wei Chen, Martin Kunz, Kristin A Persson, Nobumichi Tamura, Guoying Chen, and Marca M Doeff. "Effect of surface microstructure on electrochemical performance of garnet solid electrolytes." ACS Appl Mater Interfaces 7 (2015) 2073–81.

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Ding, Hong, Bharat Medasani, Wei Chen, Kristin A Persson, Maciej Haranczyk, and Mark D Asta. "PyDII: A python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds." Computer Physics Communications 193 (2015) 118–123.

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2008

Predith, A, Gerbrand Ceder, Chris Wolverton, Kristin A Persson, and Tim Mueller. "Ab initio prediction of ordered ground-state structures in ZrO₂-Y₂O₃." Physical Review B 77 (2008).

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Sivakumar, V, Caroline A Ross, N Yabuuchi, Yang Shao-Horn, Kristin A Persson, and Gerbrand Ceder. "Electrochemical Control of the Magnetic Moment of CrO₂." Journal of The Electrochemical Society 155 (2008) P83-P88.

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Bengtson, Amelia, Kristin A Persson, and Dane Morgan. "Ab initio study of the composition dependence of the pressure-induced spin crossover in perovskite (Mg_1-x,Fe_x)SiO₃." Earth and Planetary Science Letters 265 (2008) 535–545.

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Bi, Lei, Alexander R Taussig, Hyun-Suk Kim, Lei Wang, Gerald F Dionne, D Bono, Kristin A Persson, Gerbrand Ceder, and Caroline A Ross. "Structural, magnetic, and optical properties of BiFeO₃ and Bi₂FeMnO₆ epitaxial thin films: An experimental and first-principles study." Physical Review B 78 (2008) 104106.

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Doe, Robert E, Kristin A Persson, Ying Shirley Meng, and Gerbrand Ceder. "First-Principles Investigation of the Li-Fe-F Phase Diagram and Equilibrium and Nonequilibrium Conversion Reactions of Iron Fluorides with Lithium." Chemistry of Materials 20.16 (2008) 5274–5283.

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2000

Persson, Kristin A, Mathias Ekman, and Vidvuds Ozoliņš. "Phonon instabilities in bcc Sc, Ti, La, and Hf." Physical Review B 61 (2000) 11221–11224.

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1999

Persson, Kristin A, Mathias Ekman, and Goran Grimvall. "Dynamical and thermodynamical instabilities in the disordered Re_xW_1-x system." Physical Review B 60 (1999) 9999–10007.

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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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2007

Gallardo-Amores, Jose M, Neven Biskup, Ulises Amador, Kristin A Persson, Gerbrand Ceder, and M Elena Arroyo y de Dompablo. "Computational and Experimental Investigation of the Transformation of V₂O₅ Under Pressure." Chemistry of Materials 19 (2007) 5262–5271.

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2006

Persson, Kristin A, Amelia Bengtson, Gerbrand Ceder, and Dane Morgan. "Ab initio study of the composition dependence of the pressure-induced spin transition in the (Mg_1-x,Fe_x)O system." Geophysical Research Letters 33 (2006).

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Persson, Kristin A, Gerbrand Ceder, and Dane Morgan. "Spin transitions in the Fe_xMn_1-xS₂ system." Physical Review B 73 (2006).

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