Publications

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2020
Todd, Paul K, Allison Wustrow, Rebecca D McAuliffe, Matthew J McDermott, Gia Thinh Tran, Brennan C McBride, Ethan D Boeding, Daniel O’Nolan, Chia-Hao Liu, Shyam S Dwaraknath, Karena W Chapman, Simon JL Billinge, Kristin A Persson, Ashfia Huq, Gabriel M Veith, and James R Neilson. "Defect-Accommodating Intermediates Yield Selective Low-Temperature Synthesis of YMnO 3Polymorphs." Inorganic Chemistry 59.18 (2020) 13639 - 13650.
Ling, Handong, Shyam S Dwaraknath, and Kristin A Persson. "Origin of Disorder Tolerance in Piezoelectric Materials and Design of Polar Systems." Chemistry of Materials 32.7 (2020) 2836 - 2842.
2019
Garten, Lauren M, David T Moore, Sanjini U Nanayakkara, Shyam S Dwaraknath, Philip Schulz, Jake Wands, Angus Rockett, Brian Newell, Kristin A Persson, Susan Trolier-McKinstry, and David S Ginley. "The existence and impact of persistent ferroelectric domains in MAPbI 3." Science Advances 5.1 (2019) eaas9311.
2018
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.
Woods-Robinson, Rachel, Danny Broberg, Alireza Faghaninia, Anubhav Jain, Shyam S Dwaraknath, and Kristin A Persson. "Assessing High-Throughput Descriptors for Prediction of Transparent Conductors." Chemistry of Materials 30.22 (2018) 8375 - 8389.
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).
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.
Petretto, Guido, Shyam S Dwaraknath, Henrique PC 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.
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.
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.
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.
2016
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.