Publications

X Author: Kristin A. Persson X 2

2018

Mathew, Kiran, Chen Zheng, Donald Winston, Chi Chen, Alan Dozier, John J. Rehr, Shyue Ping Ong, and Kristin A. Persson."High-throughput computational X-ray absorption spectroscopy."Scientific Data 5 (2018) 180151. DOI
Chen, Xiang, Tingzheng Hou, Kristin A. Persson, and Qiang Zhang."Combining theory and experiment in lithium–sulfur batteries: Current progress and future perspectives."Materials Today 22 (2018) 142 - 158. DOI
Tabor, Daniel P., Loïc M. Roch, Semion K. Saikin, Christoph Kreisbeck, Dennis Sheberla, Joseph H. Montoya, Shyam S. Dwaraknath, Muratahan Aykol, Carlos Ortiz, Hermann Tribukait, Carlos Amador-Bedolla, Christoph J. Brabec, Benji Maruyama, Kristin A. Persson, and Alán Aspuru-Guzik."Accelerating the discovery of materials for clean energy in the era of smart automation."Nature Reviews Materials 3.5 (2018) 5 - 20. DOI
Petretto, Guido, Shyam S. Dwaraknath, Henrique P.C. Miranda, Donald Winston, Matteo Giantomassi, Michiel J. van Setten, Xavier Gonze, Kristin A. Persson, Geoffroy Hautier, and Gian-Marco Rignanese."High-throughput density-functional perturbation theory phonons for inorganic materials."Scientific Data 5 (2018) 180065. DOI
Ward, Logan, Alexander Dunn, Alireza Faghaninia, Nils E. R. Zimmermann, Saurabh Bajaj, Qi Wang, Joseph Montoya, Jiming Chen, Kyle Bystrom, Maxwell Dylla, Kyle Chard, Mark Asta, Kristin A. Persson, G. Jeffrey Snyder, Ian Foster, and Anubhav Jain."Matminer: An open source toolkit for materials data mining."Computational Materials Science 152 (2018) 60 - 69. DOI
Garten, Lauren M., Shyam S. Dwaraknath, Julian Walker, John S. Mangum, Paul F. Ndione, Yoonsang Park, Daniel A. Beaton, Venkatraman Gopalan, Brian P. Gorman, Laura T. Schelhas, Michael F. Toney, SusanTrolier‐McKinstry, Kristin A. Persson, and David S. Ginley."Theory‐Guided Synthesis of a Metastable Lead‐Free Piezoelectric Polymorph."Advanced Materials 30.25 (2018) 1800559. DOI
Hu, Jian Zhi, Nav Nidhi Rajput, Chuan Wan, Yuyan Shao, Xuchu Deng, Nicholas R. Jaegers, Mary Hu, Yingwen Chen, Yongwoo Shin, Joshua Monk, Zhong Chen, Zhaohai Qin, Karl Todd Mueller, Jun Liu, and Kristin A. Persson."25Mg NMR and computational modeling studies of the solvation structures and molecular dynamics in magnesium based liquid electrolytes."Nano Energy 46 (2018) 436 - 446. DOI
Rajput, Nav Nidhi, Trevor J. Seguin, Brandon M. Wood, Xiaohui Qu, and Kristin A. Persson."Elucidating Solvation Structures for Rational Design of Multivalent Electrolytes—A Review."Topics in Current Chemistry 376.3 (2018). DOI
Aykol, Muratahan, Shyam S. Dwaraknath, Wenhao Sun, and Kristin A. Persson."Thermodynamic limit for synthesis of metastable inorganic materials."Science Advances 4.4 (2018) eaaq0148. DOI
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). DOI
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. DOI
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. DOI
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. DOI
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. DOI

2017

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. DOI
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. DOI
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. DOI
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. DOI
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. DOI
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. DOI
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. DOI
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