Applied Energy Materials Group

Yan, Qimin, Jie Yu, Santosh K Suram, Lan Zhou, Aniketa Shinde, Paul F Newhouse, Wei Chen, Guo Li, Kristin A Persson, John M Gregoire, and Jeffrey B Neaton. "Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment." Proceedings of the National Academy of Sciences 114.12 (2017) 3040–3043.

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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.

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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).

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Yi, Tanghong, Wei Chen, Lei Cheng, Ryan D Bayliss, Feng Lin, Michael R Plews, Dennis Nordlund, Marca M Doeff, Kristin A Persson, and Jordi Cabana. "Investigating the Intercalation Chemistry of Alkali Ions in Fluoride Perovskites." Chemistry of Materials 29.4 (2017) 1561–1568.

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Petousis, Ioannis, David Mrdjenovich, Eric Ballouz, Miao Liu, Donald Winston, Wei Chen, Tanja Graf, Thomas D Schladt, Kristin A Persson, and Fritz B Prinz. "High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials." Scientific Data 4.1 (2017).

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Medasani, Bharat, Anthony C Gamst, Hong Ding, Wei Chen, Kristin A Persson, Mark D Asta, Andrew Canning, and Maciej Haranczyk. "Predicting defect behavior in B2 intermetallics by merging ab initio modeling and machine learning." npj Computational Materials 2.1 (2016).

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Sa, Niya, Nav Nidhi Rajput, Hao Wang, Baris Key, Magali S Ferrandon, Venkat Srinivasan, Kristin A Persson, Anthony K Burrell, and John T Vaughey. "Concentration dependent electrochemical properties and structural analysis of a simple magnesium electrolyte: magnesium bis(trifluoromethane sulfonyl)imide in diglyme." RSC Advances 6.114 (2016) 113663–113670.

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Han, Kee Sung, Nav Nidhi Rajput, M Vijayakumar, Xiaoliang Wei, Wei Wang, Jianzhi Hu, Kristin A Persson, and Karl T Mueller. "Preferential Solvation of an Asymmetric Redox Molecule." The Journal of Physical Chemistry C 120.49 (2016) 27834–27839.

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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.

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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.

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Yoo, Hyun Deog, Sang-Don Han, Ryan D Bayliss, Andrew A Gewirth, Bostjan Genorio, Nav Nidhi Rajput, Kristin A Persson, Anthony K Burrell, and Jordi Cabana. "“Rocking-Chair”-Type Metal Hybrid Supercapacitors." ACS Applied Materials & Interfaces 8.45 (2016) 30853–30862.

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Shin, Yongwoo, and Kristin A Persson. "Surface Morphology and Surface Stability against Oxygen Loss of the Lithium-Excess Li ₂ MnO ₃ Cathode Material as a Function of Lithium Concentration." ACS Applied Materials & Interfaces 8.38 (2016) 25595–25602.

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Tran, Richard, Zihan Xu, Balachandran Radhakrishnan, Donald Winston, Wenhao Sun, Kristin A Persson, and Shyue Ping Ong. "Surface energies of elemental crystals." Scientific Data 3.1 (2016).

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Qu, Xiaohui, and Kristin A Persson. "Toward Accurate Modeling of the Effect of Ion-Pair Formation on Solute Redox Potential." Journal of Chemical Theory and Computation 12.9 (2016) 4501–4508.

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Huck, Patrick, Daniel Gunter, Shreyas Cholia, Donald Winston, Alpha T N’Diaye, and Kristin A Persson. "User applications driven by the community contribution framework MPContribs in the Materials Project." Ed. Silvia Delgado Olabarriaga, Nancy Wilkins-Diehr, Waleed W Smari, Mohamed Bakhouya, Sandro Fiore, and Giovanni Aloisio. Concurrency and Computation: Practice and Experience 28.7 (2016) 1982–1993.

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Chen, Wei, Jan-Hendrik Pöhls, Geoffroy Hautier, Danny Broberg, Saurabh Bajaj, Umut Aydemir, Zachary M Gibbs, Hong Zhu, Mark D Asta, G Jeffrey Snyder, Bryce Meredig, Mary Anne White, Kristin A Persson, and Anubhav Jain. "Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment." Journal of Materials Chemistry C 4.20 (2016) 4414–4426.

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Ray, Promit, Sebastian Dohm, Tamara Husch, Christoph Shutter, Kristin A Persson, Andrea Balducci, Barbara Kirchner, and Martin Korth. "Insights into Bulk Electrolyte Effects on the Operative Voltage of Electrochemical Double-Layer Capacitors." The Journal of Physical Chemistry C 120.23 (2016) 12325–12336.

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Ding, Hong, Shyam S Dwaraknath, Lauren Garten, Paul Ndione, David Ginley, and Kristin A Persson. "Computational Approach for Epitaxial Polymorph Stabilization through Substrate Selection." ACS Applied Materials & Interfaces 8.20 (2016) 13086–13093.

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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.

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