Publications

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A
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).
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.
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.
C
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.
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).
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).
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.
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.
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.
F
Hautier, Geoffroy, Christopher C Fischer, Anubhav Jain, Tim Mueller, and Gerbrand Ceder. "Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory." Chemistry of Materials 22 (2010) 3762-3767.
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.
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.
Doe, Robert E, Kristin A Persson, Geoffroy Hautier, and Gerbrand Ceder. "First Principles Study of the Li-BiF Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithium." Electrochemical and Solid State Letters 12.7 (2009) A125-A128.
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.
Jain, Anubhav, Geoffroy Hautier, Shyue P Ong, Charles J Moore, Christopher C Fischer, Kristin A Persson, and Gerbrand Ceder. "Formation enthalpies by mixing GGA and GGA+ U calculations." Physical Review B 84.4 (2011).
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.

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