Mark D Asta

Publications

Viewing 14 of 14 publications

2025

Riebesell, Janosh, Rhys E. A Goodall, Philipp Benner, Yuan Chiang, Bowen Deng, Gerbrand Ceder, Mark D Asta, Alpha A Lee, Anubhav Jain, and Kristin A Persson. "A framework to evaluate machine learning crystal stability predictions." Nature Machine Intelligence 7.6 (2025) 836–847.

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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).

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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 Jeffrey Snyder, Ian Foster, and Anubhav Jain. "Matminer: An open source toolkit for materials data mining." Computational Materials Science 152 (2018) 60–69.

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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).

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Chen, Wei, Jan-Hendrik Pöhls, Geoffroy Hautier, Danny Broberg, Saurabh Bajaj, Umut Aydemir, Zachary M Gibbs, Hong Zhu, Mark D Asta, 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.

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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 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.

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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).

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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 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.

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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).

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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.

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2014

Markus, Isaac M, Feng Lin, Kinson C Kam, Mark D Asta, and Marca M Doeff. "Computational and Experimental Investigation of Ti Substitution in Li₁(Ni_xMn_xCo_1-x-yTi_y)O₂ for Lithium-Ion Batteries." The Journal of Physical Chemistry Letters 5 (2014) 3649–3655.

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Lin, Feng, Isaac M Markus, Dennis Nordlund, Tsu-Chien Weng, Mark D Asta, Huolin L Xin, and Marca M Doeff. "Surface reconstruction and chemical evolution of stoichiometric layered cathode materials for lithium-ion batteries." Nature communications 5 (2014).

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