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.
2019
Waroquiers, David, Janine George, Matthew Horton, Stephan Schenk, Kristin A Persson, Gian-Marco Rignanese, Xavier Gonze, and Geoffroy Hautier. "ChemEnv : A Fast and Robust Coordination Environment Identification Too." (2019).
Kuo, Jimmy Jiahong, Umut Aydemir, Jan-Hendrik Pöhls, Fei Zhou, Guodong Yu, Alireza Faghaninia, Francesco Ricci, Mary Anne White, Gian-Marco Rignanese, Geoffroy Hautier, Anubhav Jain, and G. Jeffrey Snyder. "Origins of ultralow thermal conductivity in 1-2-1-4 quaternary selenides." Journal of Materials Chemistry A 7.6 (2019) 2589 - 2596.
2018
Pöhls, Jan-Hendrik, Zhe Luo, Umut Aydemir, Jon-Paul Sun, Shiqiang Hao, Jiangang He, Ian G Hill, Geoffroy Hautier, Anubhav Jain, Xiaoqin Zeng, Chris Wolverton, G. Jeffrey Snyder, Hong Zhu, and Mary Anne White. "First-principles calculations and experimental studies of XYZ2 thermoelectric compounds: detailed analysis of van der Waals interactions." Journal of Materials Chemistry A 6.40 (2018) 19502 - 19519.
Petretto, Guido, Shyam S Dwaraknath, Henrique PC Miranda, Donald Winston, Matteo Giantomassi, Michiel J van Setten, Xavier Gonze, Kristin A Persson, Geoffroy Hautier, and Gian-Marco Rignanese. "High-throughput density-functional perturbation theory phonons for inorganic materials." Scientific Data 5 (2018) 180065.
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.
Gibbs, Zachary M, Francesco Ricci, Guodong Li, Hong Zhu, Kristin A Persson, Gerbrand Ceder, Geoffroy Hautier, Anubhav Jain, and G. Jeffrey Snyder. "Effective mass and Fermi surface complexity factor from ab initio band structure calculations." npj Computational Materials 3.1 (2017).
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).
Jain, Anubhav, Geoffroy Hautier, Shyue Ping Ong, and Kristin A Persson. "New opportunities for materials informatics: Resources and data mining techniques for uncovering hidden relationshipsAbstract." Journal of Materials Research 31.8 (2016) 977 - 994.
Sun, Wenhao, Stephen T Dacek, Shyue Ping Ong, Geoffroy Hautier, Anubhav Jain, William D Richards, Anthony C Gamst, Kristin A Persson, and Gerbrand Ceder. "The thermodynamic scale of inorganic crystalline metastability." Science Advances 2.11 (2016) e1600225.
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
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.
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.
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).
Hautier, Geoffroy, Anubhav Jain, and Tim Mueller. "Designing Multi-Electron Lithium-Ion Phosphate Cathodes by Mixing Transition Metals." Chemistry of Materials 25.10 (2013) 2064-2074.
Wu, Yabi, Predrag Lazic, Geoffroy Hautier, Kristin A Persson, and Gerbrand Ceder. "First principles high throughput screening of oxynitrides for water-splitting photocatalysts." Energy & Environmental Science 6.1 (2013) 157-168.
Jain, Anubhav, Ivano E Castelli, Geoffroy Hautier, David H Bailey, and Karsten W Jacobsen. "Performance of genetic algorithms in search for water splitting perovskites." Journal of Materials Science 48.19 (2013) 6519-6534.
Ong, Shyue P, William D Richards, Anubhav Jain, Geoffroy Hautier, Michael Kocher, Shreyas Cholia, Dan Gunter, Vincent L Chevrier, Kristin A Persson, and Gerbrand Ceder. "Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis." Computational Materials Science 68 (2013) 314-319.
2012
Hautier, Geoffroy, Shyue P Ong, Anubhav Jain, Charles J Moore, and Gerbrand Ceder. "Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability." Physical Review B 85 (2012) 155208-155208.
Chen, Hailong, Geoffroy Hautier, Anubhav Jain, Charles J Moore, Byoungwoo Kang, Robert E Doe, Lijun Wu, Yime Zhu, Yuanzhi Tang, and Gerbrand Ceder. "Carbonophosphates: A New Family of Cathode Materials for Li-Ion Batteries Identified Computationally." Chemistry of Materials 24 (2012) 2009-2016.
Jain, Anubhav, Geoffroy Hautier, Charles J Moore, Byoungwoo Kang, Jinhyuk Lee, Hailong Chen, Nancy Twu, and Gerbrand Ceder. "A Computational Investigation of Li9M3(P2O7)3(PO4)2 (M = V, Mo) as Cathodes for Li Ion Batteries." Journal of The Electrochemical Society 159.5 (2012) A622-A633.
Hautier, Geoffroy, Anubhav Jain, and Shyue P Ong. "From the computer to the laboratory: materials discovery and design using first-principles calculations." Journal of Materials Science 47.21 (2012) 7317-7340.
Ma, XiaoHui, Geoffroy Hautier, Anubhav Jain, Robert E Doe, and Gerbrand Ceder. "Improved Capacity Retention for LiVO2 by Cr Substitution." Journal of the Electrochemical Society 160.2 (2012) A279-A284.

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