Publications

X Author: Kristin A Persson X Term: Applied Energy Materials Group

2017

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. DOI
Dagdelen, John, Joseph Montoya, Maarten de Jong, and Kristin A Persson."Computational prediction of new auxetic materials."Nature Communications 8.1 (2017). DOI
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. 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
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). DOI
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. DOI
Montoya, Joseph H, and Kristin A Persson."A high-throughput framework for determining adsorption energies on solid surfaces."npj Computational Materials 3.1 (2017). DOI
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. DOI
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. DOI
Gibbs, Zachary M, Francesco Ricci, Guodong Li, Hong Zhu, Kristin A Persson, Gerbrand Ceder, Geoffroy Hautier, Anubhav Jain, and G. 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
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). DOI

2016

Niu, Kai-Yang, Miao Liu, Kristin A Persson, Yu Han, and Haimei Zheng."Strain-Mediated Interfacial Dynamics during Au–PbS Core–Shell Nanostructure Formation."ACS Nano 10.6 (2016) 6235 - 6240. DOI
Jain, Anubhav, Geoffroy Hautier, Shyue Ping Ong, and Kristin A Persson."New opportunities for materials informatics: Resources and data mining techniques for uncovering hidden relationshipsAbstract."Journal of Materials Research 31.8 (2016) 977 - 994. DOI
Gerber, Laura C. H, Peter D Frischmann, Frank Y Fan, Sean E Doris, Xiaohui Qu, Angelique M Scheuermann, Kristin A Persson, Yet-Ming Chiang, and Brett A Helms."Three-Dimensional Growth of Li 2 S in Lithium–Sulfur Batteries Promoted by a Redox Mediator."Nano Letters 16.1 (2016) 549 - 554. DOI
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). DOI
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. DOI
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. DOI
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
Han, Sang-Don, Nav Nidhi Rajput, Xiaohui Qu, Baofei Pan, Meinan He, Magali S Ferrandon, Chen Liao, Kristin A Persson, and Anthony K Burrell."Origin of Electrochemical, Structural, and Transport Properties in Nonaqueous Zinc Electrolytes."ACS Applied Materials & Interfaces 8.5 (2016) 3021 - 3031. DOI
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. DOI
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). DOI
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. DOI
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. DOI