Publications

X Author: Kristin A Persson

2018

Zhou, Lan, Aniketa Shinde, Joseph H Montoya, Arunima K Singh, Sheraz Gul, Junko Yano, Yifan Ye, Ethan J Crumlin, Matthias H Richter, Jason K Coope, Helge S Stein, Joel A Haber, Kristin A Persson, and John M Gregoire."Rutile Alloys in the Mn–Sb–O System Stabilize Mn 3+ To Enable Oxygen Evolution in Strong Acid."ACS Catalysis 8.12 (2018) 10938 - 10948. DOI
Ye, Weike, Chi Chen, Shyam S Dwaraknath, Anubhav Jain, Shyue Ping Ong, and Kristin A Persson."Harnessing the Materials Project for machine-learning and accelerated discoveryAbstract."MRS Bulletin 43.9 (2018) 664 - 669. DOI
Winter, I S, J Montoya, Kristin A Persson, and D C Chrzan."Ab initio calculation of thermal expansion with application to understanding Invar behavior in gum metal."Physical Review Materials 2.7 (2018). DOI
Hutchison, Danielle C, Rebecca D Stern, Morgan R Olsen, Lev N Zakharov, Kristin A Persson, and May Nyman."Alkyltin clusters: the less symmetric Keggin isomers."Dalton Transactions 47.29 (2018) 9804 - 9813. DOI
Hahn, Nathan T, Trevor J Seguin, Ka-Cheong Lau, Chen Liao, Brian J Ingram, Kristin A Persson, and Kevin R Zavadil."Enhanced Stability of the Carba- closo -dodecaborate Anion for High-Voltage Battery Electrolytes through Rational Design."Journal of the American Chemical Society 140.35 (2018) 11076 - 11084. DOI
Latimer, Katherine, Shyam S Dwaraknath, Kiran Mathew, Donald Winston, and Kristin A Persson."Evaluation of thermodynamic equations of state across chemistry and structure in the materials project."npj Computational Materials 4.1 (2018). DOI
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 D Asta, Kristin A Persson, G. 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