Publications

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2020
Gonze, Xavier, Bernard Amadon, Gabriel Antonius, Frédéric Arnardi, Lucas Baguet, Jean-Michel Beuken, Jordan Bieder, François Bottin, Johann Bouchet, Eric Bousquet, Nils Brouwer, Fabien Bruneval, Guillaume Brunin, Théo Cavignac, Jean-Baptiste Charraud, Wei Chen, Michel Côté, Stefaan Cottenier, Jules Denier, Grégory Geneste, Philippe Ghosez, Matteo Giantomassi, Yannick Gillet, Olivier Gingras, Donald R Hamann, Geoffroy Hautier, Xu He, Nicole Helbig, Natalie Holzwarth, Yongchao Jia, François Jollet, William Lafargue-Dit-Hauret, Kurt Lejaeghere, Miguel AL Marques, Alexandre Martin, Cyril Martins, Henrique PC Miranda, Francesco Naccarato, Kristin A Persson, Guido Petretto, Valentin Planes, Yann Pouillon, Sergei Prokhorenko, Fabio Ricci, Gian-Marco Rignanese, Aldo H Romero, Michael Marcus Schmitt, Marc Torrent, Michiel J van Setten, Benoit Van Troeye, Matthieu J Verstraete, Gilles Zérah, and Josef W Zwanziger. "The Abinitproject: Impact, environment and recent developments." Computer Physics Communications 248 (2020) 107042.
2017
Ricci, Francesco, Wei Chen, Umut Aydemir, G. Jeffrey Snyder, Gian-Marco Rignanese, Anubhav Jain, and Geoffroy Hautier. "An ab initio electronic transport database for inorganic materials." Scientific Data 4.1 (2017).
Faghaninia, Alireza, Guodong Yu, Umut Aydemir, Max Wood, Wei Chen, Gian-Marco Rignanese, G. Jeffrey Snyder, Geoffroy Hautier, and Anubhav Jain. "A computational assessment of the electronic, thermoelectric, and defect properties of bournonite (CuPbSbS 3) and related substitutions." Physical Chemistry Chemical Physics 19.9 (2017) 6743 - 6756.
Petousis, Ioannis, David Mrdjenovich, Eric Ballouz, Miao Liu, Donald Winston, Wei Chen, Tanja Graf, Thomas D Schladt, Kristin A Persson, and Fritz B Prinz. "High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials." Scientific Data 4.1 (2017).
Yi, Tanghong, Wei Chen, Lei Cheng, Ryan D Bayliss, Feng Lin, Michael R Plews, Dennis Nordlund, Marca M Doeff, Kristin A Persson, and Jordi Cabana. "Investigating the Intercalation Chemistry of Alkali Ions in Fluoride Perovskites." Chemistry of Materials 29.4 (2017) 1561 - 1568.
Yan, Qimin, Jie Yu, Santosh K Suram, Lan Zhou, Aniketa Shinde, Paul F Newhouse, Wei Chen, Guo Li, Kristin A Persson, John M Gregoire, and Jeffrey B Neaton. "Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment." Proceedings of the National Academy of Sciences 114.12 (2017) 3040 - 3043.
2016
Petousis, Ioannis, Wei Chen, Geoffroy Hautier, Tanja Graf, Thomas D Schladt, Kristin A Persson, and Fritz B Prinz. "Benchmarking density functional perturbation theory to enable high-throughput screening of materials for dielectric constant and refractive index." Physical Review B 93.11 (2016).
Yan, Aiming, Wei Chen, Colin Ophus, Jim Ciston, Yuyuan Lin, Kristin A Persson, and Alex Zettl. "Identifying different stacking sequences in few-layer CVD-grown." Physical Review B 93.4 (2016).
Medasani, Bharat, Anthony Gamst, Hong Ding, Wei Chen, Kristin A Persson, Mark 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).
de Jong, Maarten, Wei Chen, Randy Notestine, Kristin A Persson, Gerbrand Ceder, Anubhav Jain, Mark D Asta, and Anthony Gamst. "A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds." Scientific Reports 6.1 (2016).
Chen, Wei, Jan-Hendrik Pöhls, Geoffroy Hautier, Danny Broberg, Saurabh Bajaj, Umut Aydemir, Zachary M Gibbs, Hong Zhu, Mark 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.
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 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.
2015
de Jong, Maarten, Wei Chen, Thomas Angsten, Anubhav Jain, Randy Notestine, Anthony 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).
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.
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).
Cheng, Lei, Wei Chen, Martin Kunz, Kristin A Persson, Nobumichi Tamura, Guoying Chen, and Marca M Doeff. "Effect of surface microstructure on electrochemical performance of garnet solid electrolytes." ACS Appl Mater Interfaces 7 (2015) 2073-81.
Jain, Anubhav, Shyue Ping Ong, Wei Chen, Bharat Medasan, Xiaohui Qu, Michael Kocher, Miriam Brafman, Guido Petretto, Gian-Marco Rignanese, Geoffroy Hautier, Daniel Gunter, and Kristin A Persson. "FireWorks: a dynamic workflow system designed for high-throughput applications." Concurrency and Computation: Practice and Experience 27.17 (2015) 5037 - 5059.
Yu, Jie, Qimin Yan, Wei Chen, Anubhav Jain, Jeffrey B Neaton, and Kristin A Persson. "First-principles study of electronic structure and photocatalytic properties of MnNiO3 as an alkaline oxygen-evolution photocatalyst." Chemical Communications 51 (2015) 2867-2870.
Cheng, Lei, Cheng Hao Wu, Angelique Jarry, Wei Chen, Yifan Ye, Junfa Zhu, Robert Kostecki, Kristin A Persson, Jinghua Guo, Miquel Salmeron, Guoying Chen, and Marca M Doeff. "Interrelationships among Grain Size, Surface Composition, Air Stability, and Interfacial Resistance of Al-Substituted LiLa.." ACS Applied Materials & Interfaces 7.32 (2015) 17649 - 17655.
Sun, Wenhao, Saivenkataraman Jayaraman, Wei Chen, Kristin A Persson, and Gerbrand Ceder. "Nucleation of metastable aragonite CaCO3 in seawater." Proceedings of the National Academy of Sciences 112 (2015) 3199-3204.
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.
2014
Qiao, Ruimin, Ivan T Lucas, Altaf Karim, Jaroslaw S Syzdek, Xiaosong Liu, Wei Chen, Kristin A Persson, Robert Kostecki, and Wanli Yang. "Distinct Solid-Electrolyte-Interphases on Sn (100) and (001) Electrodes Studied by Soft X-Ray Spectroscopy." Advanced Materials Interfaces (2014).
2013
Jain, Anubhav, Shyue P Ong, Geoffroy Hautier, Wei Chen, William D Richards, Stephen Dacek, Shreyas Cholia, Dan Gunter, David Skinner, Gerbrand Ceder, and Kristin A Persson. "Commentary: The Materials Project: A materials genome approach to accelerating materials innovation." APL Materials 1.1 (2013).