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

por Joseph H. Montoya, Kristin A. Persson
Publicado 2017

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

por Matthew J. McDermott, Shyam S. Dwaraknath, Kristin A. Persson
Publicado 2021

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

por Arunima K. Singh, Joseph H. Montoya, John M. Gregoire, Kristin A. Persson
Publicado 2019

Efficient calculation of carrier scattering rates from first principles

por Alex M. Ganose, Junsoo Park, Alireza Faghaninia, Rachel Woods-Robinson, Kristin A. Persson, Anubhav Jain
Publicado 2021

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

por Bharat Medasani, Anthony Gamst, Hong Ding, Wei Chen, Kristin A Persson, Mark Asta, Andrew Canning, Maciej Haranczyk
Publicado 2016

A framework for quantifying uncertainty in DFT energy corrections

por Amanda Wang, Ryan Kingsbury, Matthew McDermott, Matthew Horton, Anubhav Jain, Shyue Ping Ong, Shyam Dwaraknath, Kristin A. Persson
Publicado 2021

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

por Yongwoo Shin, Wang Hay Kan, Muratahan Aykol, Joseph K. Papp, Bryan D. McCloskey, Guoying Chen, Kristin A. Persson
Publicado 2018

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

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

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

por 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
Publicado 2021

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

por 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
Publicado 2020

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

por 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
Publicado 2019

Mechanistic insights into chemical and photochemical transformations of bismuth vanadate photoanodes

por 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
Publicado 2016

OPTIMADE, an API for exchanging materials data

por 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
Publicado 2021