A high-throughput framework for determining adsorption energies on solid surfaces

by Joseph H. Montoya, Kristin A. Persson
Published 2017-03-01

Elucidating Non-aqueous Solvent Stability and Associated Decomposition Mechanisms for Mg Energy Storage Applications From First-Principles

by Trevor J. Seguin, Trevor J. Seguin, Nathan T. Hahn, Nathan T. Hahn, Kevin R. Zavadil, Kevin R. Zavadil, Kristin A. Persson, Kristin A. Persson, Kristin A. Persson
Published 2019-04-01

Research Update: The materials genome initiative: Data sharing and the impact of collaborative ab initio databases

by Anubhav Jain, Kristin A. Persson, Gerbrand Ceder
Published 2016-05-01

A graph-based network for predicting chemical reaction pathways in solid-state materials synthesis

by Matthew J. McDermott, Shyam S. Dwaraknath, Kristin A. Persson
Published 2021-05-01

Robust and synthesizable photocatalysts for CO2 reduction: a data-driven materials discovery

by Arunima K. Singh, Joseph H. Montoya, John M. Gregoire, Kristin A. Persson
Published 2019-01-01

Efficient calculation of carrier scattering rates from first principles

by Alex M. Ganose, Junsoo Park, Alireza Faghaninia, Rachel Woods-Robinson, Kristin A. Persson, Anubhav Jain
Published 2021-04-01

Predicting defect behavior in B2 intermetallics by merging ab initio modeling and machine learning

by Bharat Medasani, Anthony Gamst, Hong Ding, Wei Chen, Kristin A Persson, Mark Asta, Andrew Canning, Maciej Haranczyk
Published 2016-12-01

A framework for quantifying uncertainty in DFT energy corrections

by Amanda Wang, Ryan Kingsbury, Matthew McDermott, Matthew Horton, Anubhav Jain, Shyue Ping Ong, Shyam Dwaraknath, Kristin A. Persson
Published 2021-07-01

Alleviating oxygen evolution from Li-excess oxide materials through theory-guided surface protection

by Yongwoo Shin, Wang Hay Kan, Muratahan Aykol, Joseph K. Papp, Bryan D. McCloskey, Guoying Chen, Kristin A. Persson
Published 2018-11-01

Materials Genomics Screens for Adaptive Ion Transport Behavior by Redox-Switchable Microporous Polymer Membranes in Lithium–Sulfur Batteries

by Ashleigh L. Ward, Sean E. Doris, Longjun Li, Mark A. Hughes, Xiaohui Qu, Kristin A. Persson, Brett A. Helms
Published 2017-04-01

Group additivity-Pourbaix diagrams advocate thermodynamically stable nanoscale clusters in aqueous environments

by Lindsay A. Wills, Xiaohui Qu, I-Ya Chang, Thomas J. L. Mustard, Douglas A. Keszler, Kristin A. Persson, Paul Ha-Yeon Cheong
Published 2017-06-01

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

by Anubhav Jain, Shyue Ping Ong, Geoffroy Hautier, Wei Chen, William Davidson Richards, Stephen Dacek, Shreyas Cholia, Dan Gunter, David Skinner, Gerbrand Ceder, Kristin A. Persson
Published 2013-07-01

Database of ab initio L-edge X-ray absorption near edge structure

by Yiming Chen, Chi Chen, Chen Zheng, Shyam Dwaraknath, Matthew K. Horton, Jordi Cabana, John Rehr, John Vinson, Alan Dozier, Joshua J. Kas, Kristin A. Persson, Shyue Ping Ong
Published 2021-06-01

In-situ resonant band engineering of solution-processed semiconductors generates high performance n-type thermoelectric nano-inks

by Ayaskanta Sahu, Boris Russ, Miao Liu, Fan Yang, Edmond W. Zaia, Madeleine P. Gordon, Jason D. Forster, Ya-Qian Zhang, Mary C. Scott, Kristin A. Persson, Nelson E. Coates, Rachel A. Segalman, Jeffrey J. Urban
Published 2020-04-01

Anomalous metal segregation in lithium-rich material provides design rules for stable cathode in lithium-ion battery

by Ruoqian Lin, Enyuan Hu, Mingjie Liu, Yi Wang, Hao Cheng, Jinpeng Wu, Jin-Cheng Zheng, Qin Wu, Seongmin Bak, Xiao Tong, Rui Zhang, Wanli Yang, Kristin A. Persson, Xiqian Yu, Xiao-Qing Yang, Huolin L. Xin
Published 2019-04-01

Mechanistic insights into chemical and photochemical transformations of bismuth vanadate photoanodes

by Francesca M. Toma, Jason K. Cooper, Viktoria Kunzelmann, Matthew T. McDowell, Jie Yu, David M. Larson, Nicholas J. Borys, Christine Abelyan, Jeffrey W. Beeman, Kin Man Yu, Jinhui Yang, Le Chen, Matthew R. Shaner, Joshua Spurgeon, Frances A. Houle, Kristin A. Persson, Ian D. Sharp
Published 2016-07-01

OPTIMADE, an API for exchanging materials data

by Casper W. Andersen, Rickard Armiento, Evgeny Blokhin, Gareth J. Conduit, Shyam Dwaraknath, Matthew L. Evans, Ádám Fekete, Abhijith Gopakumar, Saulius Gražulis, Andrius Merkys, Fawzi Mohamed, Corey Oses, Giovanni Pizzi, Gian-Marco Rignanese, Markus Scheidgen, Leopold Talirz, Cormac Toher, Donald Winston, Rossella Aversa, Kamal Choudhary, Pauline Colinet, Stefano Curtarolo, Davide Di Stefano, Claudia Draxl, Suleyman Er, Marco Esters, Marco Fornari, Matteo Giantomassi, Marco Govoni, Geoffroy Hautier, Vinay Hegde, Matthew K. Horton, Patrick Huck, Georg Huhs, Jens Hummelshøj, Ankit Kariryaa, Boris Kozinsky, Snehal Kumbhar, Mohan Liu, Nicola Marzari, Andrew J. Morris, Arash A. Mostofi, Kristin A. Persson, Guido Petretto, Thomas Purcell, Francesco Ricci, Frisco Rose, Matthias Scheffler, Daniel Speckhard, Martin Uhrin, Antanas Vaitkus, Pierre Villars, David Waroquiers, Chris Wolverton, Michael Wu, Xiaoyu Yang
Published 2021-08-01