Applied Energy Materials Group

Zheng, Chen, Kiran Mathew, Chi Chen, Yiming Chen, Hanmei Tang, Alan Dozier, Joshua J Kas, Fernando D Vila, John J Rehr, Louis F. J Piper, Kristin A Persson, and Shyue Ping Ong. "Automated generation and ensemble-learned matching of X-ray absorption spectra." npj Computational Materials 4.1 (2018).

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Bassman, Lindsay, Pankaj Rajak, Rajiv K Kalia, Aiichiro Nakano, Fei Sha, Muratahan Aykol, Patrick Huck, Kristin A Persson, Jifeng Sun, David J Singh, and Priya Vashishta. "Efficient Discovery of Optimal N -Layered TMDC Hetero-StructuresABSTRACT." MRS Advances 3.6-7 (2018) 397–402.

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Self, Julian, Brandon M Wood, Nav Nidhi Rajput, and Kristin A Persson. "The Interplay between Salt Association and the Dielectric Properties of Low Permittivity Electrolytes: The Case of LiPF ₆ and LiAsF ₆ in Dimethyl Carbonate." The Journal of Physical Chemistry C 122.4 (2018) 1990–1994.

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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.

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Aykol, Muratahan, and Kristin A Persson. "Oxidation Protection with Amorphous Surface Oxides: Thermodynamic Insights from Ab Initio Simulations on Aluminum." ACS Applied Materials & Interfaces 10.3 (2018) 3039–3045.

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Newhouse, Paul F, Sebastian E Reyes-Lillo, Guo Li, Lan Zhou, Aniketa Shinde, Dan Guevarra, Santosh K Suram, Edwin Soedarmadji, Matthias H Richter, Xiaohui Qu, Kristin A Persson, Jeffrey B Neaton, and John M Gregoire. "Discovery and Characterization of a Pourbaix-Stable, 1.8 eV Direct Gap Bismuth Manganate Photoanode." Chemistry of Materials 29.23 (2017) 10027–10036.

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Singh, Arunima K, Lan Zhou, Aniketa Shinde, Santosh K Suram, Joseph H Montoya, Donald Winston, John M Gregoire, and Kristin A Persson. "Electrochemical Stability of Metastable Materials." Chemistry of Materials 29.23 (2017) 10159–10167.

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Pan, Huilin, Junzheng Chen, Ruiguo Cao, Vijay Murugesan, Nav Nidhi Rajput, Kee Sung Han, Kristin A Persson, Luis Estevez, Mark H Engelhard, Ji-Guang Zhang, Karl T Mueller, Yi Cui, Yuyan Shao, and Jun Liu. "Non-encapsulation approach for high-performance Li–S batteries through controlled nucleation and growth." Nature Energy 2.10 (2017) 813–820.

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Han, Kee Sung, Junzheng Chen, Ruiguo Cao, Nav Nidhi Rajput, Vijayakumar Murugesan, Lili Shi, Huilin Pan, Ji-Guang Zhang, Jun Liu, Kristin A Persson, and Karl T Mueller. "Effects of Anion Mobility on Electrochemical Behaviors of Lithium–Sulfur Batteries." Chemistry of Materials 29.21 (2017) 9023–9029.

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Shinde, Aniketa, Santosh K Suram, Qimin Yan, Lan Zhou, Arunima K Singh, Jie Yu, Kristin A Persson, Jeffrey B Neaton, and John M Gregoire. "Discovery of Manganese-Based Solar Fuel Photoanodes via Integration of Electronic Structure Calculations, Pourbaix Stability Modeling, and High-Throughput Experiments." ACS Energy Letters 2.10 (2017) 2307–2312.

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Dagdelen, John, Joseph Montoya, Maarten de Jong, and Kristin A Persson. "Computational prediction of new auxetic materials." Nature Communications 8.1 (2017).

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Mathew, Kiran, Joseph H Montoya, Alireza Faghaninia, Shyam S Dwaraknath, Muratahan Aykol, Hanmei Tang, Iek-heng Chu, Tess Smidt, Brandon Bocklund, Matthew Horton, John Dagdelen, Brandon Wood, Zi-Kui Liu, Jeffrey B Neaton, Shyue Ping Ong, Kristin A Persson, and Anubhav Jain. "Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows." Computational Materials Science 139 (2017) 140–152.

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Qu, Xiaohui, Yong Zhang, Nav Nidhi Rajput, Anubhav Jain, Edward Maginn, and Kristin A Persson. "Computational Design of New Magnesium Electrolytes with Improved Properties." The Journal of Physical Chemistry C 121.30 (2017) 16126–16136.

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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.

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Wills, Lindsay A, Xiaohui Qu, I-Ya Chang, Thomas J. L Mustard, Douglas A Keszler, Kristin A Persson, and Paul Ha-Yeon Cheong. "Group additivity-Pourbaix diagrams advocate thermodynamically stable nanoscale clusters in aqueous environments." Nature Communications 8.1 (2017).

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Ward, Ashleigh L, Sean E Doris, Longjun Li, Mark A Hughes, Xiaohui Qu, Kristin A Persson, and Brett A Helms. "Materials Genomics Screens for Adaptive Ion Transport Behavior by Redox-Switchable Microporous Polymer Membranes in Lithium–Sulfur Batteries." ACS Central Science 3.5 (2017) 399–406.

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Rajput, Nav Nidhi, Vijayakumar Murugesan, Yongwoo Shin, Kee Sung Han, Kah Chun Lau, Junzheng Chen, Jun Liu, Larry A Curtiss, Karl T Mueller, and Kristin A Persson. "Elucidating the Solvation Structure and Dynamics of Lithium Polysulfides Resulting from Competitive Salt and Solvent Interactions." Chemistry of Materials 29.8 (2017) 3375–3379.

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Montoya, Joseph H, and Kristin A Persson. "A high-throughput framework for determining adsorption energies on solid surfaces." npj Computational Materials 3.1 (2017).

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L.Green, M, C L Choi, J R Hattrick-Simpers, A M Joshi, I Takeuchi, S C Barron, E Campo, T Chiang, S Empedocles, J M Gregoire, A G Kusne, J Martin, A Mehta, Kristin A Persson, Z Trautt, J Van Duren, and A Zakutayev. "Fulfilling the promise of the materials genome initiative with high-throughput experimental methodologies." Applied Physics Reviews 4.1 (2017) 011105.

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