Publications
Publications by Category
2019
Cai, Yao, Wei Xie, Yin Ting Teng, P.C Harikesh, Biplab Ghosh, Patrick Huck, Kristin A Persson, Nripan Mathews, Subodh G Mhaisalkar, Matthew Sherburne, and Mark D Asta."High-throughput Computational Study of Halide Double Perovskite Inorganic Compounds."Chemistry of Materials
(2019). DOI
2018
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
2016
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
Chen, Wei, Jan-Hendrik Pöhls, Geoffroy Hautier, Danny Broberg, Saurabh Bajaj, Umut Aydemir, Zachary M Gibbs, Hong Zhu, Mark D Asta, G. G Jeffrey Snyder, Bryce Meredig, Mary Anne White, Kristin A Persson, and Anubhav Jain."Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment."Journal of Materials Chemistry C
4.20 (2016) 4414 - 4426. DOI
de Jong, Maarten, Wei Chen, Randy Notestine, Kristin A Persson, Gerbrand Ceder, Anubhav Jain, Mark D Asta, and Anthony C Gamst."A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds."Scientific Reports
6.1 (2016). DOI
Aydemir, Umut, Jan-Hendrik Pöhls, Hong Zhu, Geoffroy Hautier, Saurabh Bajaj, Zachary M Gibbs, Wei Chen, Guodong Li, Saneyuki Ohno, Danny Broberg, Stephen Dongmin Kang, Mark D Asta, Gerbrand Ceder, Mary Anne White, Kristin A Persson, Anubhav Jain, and G. G Jeffrey Snyder."YCuTe 2 : a member of a new class of thermoelectric materials with CuTe 4 -based layered structure."Journal of Materials Chemistry A
4.7 (2016) 2461 - 2472. DOI
2015
Zhu, Hong, Geoffroy Hautier, Umut Aydemir, Zachary M Gibbs, Guodong Li, Saurabh Bajaj, Jan-Hendrik Pöhls, Danny Broberg, Wei Chen, Anubhav Jain, Mary Anne White, Mark D Asta, G. G Jeffrey Snyder, Kristin A Persson, and Gerbrand Ceder."Computational and experimental investigation of TmAgTe 2 and XYZ 2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening."Journal of Materials Chemistry C
3.40 (2015) 10554 - 10565. DOI
de Jong, Maarten, Wei Chen, Henry Geerlings, Mark D Asta, and Kristin A Persson."A database to enable discovery and design of piezoelectric materials."Scientific Data
2.1 (2015). DOI
de Jong, Maarten, Wei Chen, Thomas Angsten, Anubhav Jain, Randy Notestine, Anthony C Gamst, Marcel Sluiter, Chaitanya Krishna Ande, Sybrand van der Zwaag, Jose J Plata, Cormac Toher, Stefano Curtarolo, Gerbrand Ceder, Kristin A Persson, and Mark D Asta."Charting the complete elastic properties of inorganic crystalline compounds."Scientific Data
2 (2015). DOI
Ding, Hong, Bharat Medasani, Wei Chen, Kristin A Persson, Maciej Haranczyk, and Mark D Asta."PyDII: A python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds."Computer Physics Communications
193 (2015) 118-123. DOI