All Publications

Pages

1. • Patent

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   Mixed Phosphate-Diphosphate Electrode Materials and Methods of Manufacturing Same

   Jain, A. Ceder, G. Hautier, Geoffroy[UCL] Daniel, R. Kim, J.C. Kang, B.
2. • Patent

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   Electrodeposited single crystalline indium nanowire growth by electro-chemical deposition

   Hautier, Geoffroy[UCL] Vereecken, P.M.
3. • Patent

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   Carbonophosphate and Related Compounds

   Chen, H. Hautier, Geoffroy[UCL] Kang, B.[UCL] Jain, A.[UCL] Doe, R. Ceder, G.
4. • Patent

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   Design of multi-electron Li-ion phosphate cathodes by mixing transition metals

   Hautier, Geoffroy[UCL] Jain, A. Mueller, T. Ceder, G.
5. • Patent

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   Lithium Manganese Borate Compounds

   Ceder, G. Kim, J.C. Kang, B. Moore, C.J. Hautier, Geoffroy[UCL]
6. • Speech

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   High-throughput ab initio computations for accelerated new materials discovery, Electronicstructure challenges in materials modeling for energy applications

   Hautier, Geoffroy[UCL] Jain, A. Moore, C. Fischer, C. Mueller, T. Chen, H. Doe, R. Ceder, G. (2010) CECAM workshop on electronic structure challenges in materials modeling for energy applications — Lausanne, Switzerland
7. • Speech

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   How accurate is Density Functional Theory in Predicting Reaction Energies Relevant to Phase Stability?

   Hautier, Geoffroy[UCL] Ong, Shyue Ping Jain, Anubhav Moore, Charles J. Ceder, Gerbrand (2012) American Physical Society March Meeting 2012 — Boston, USA
8. • Journal article

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   Assessing the Electrochemical Stability Window of NASICON-Type Solid Electrolytes

   Benabed, Yasmine Rioux, Maxime Rousselot, Steeve Hautier, Geoffroy[UCL] Dollé, Mickaël (2021) Frontiers in Energy Research — Vol. 9 (2021)
9. • Journal article

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   Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations

   Ong, Shyue Ping Jain, Anubhav Hautier, Geoffroy Kang, Byoungwoo Ceder, Gerbrand (2010) Electrochemistry Communications — Vol. 12, no.3, p. 427-430 (2010)
10. • Journal article

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    OPTIMADE, an API for exchanging materials data

    Andersen, Casper W. Armiento, Rickard Blokhin, Evgeny Conduit, Gareth J. Dwaraknath, Shyam Evans, Matthew[UCL] Fekete, Adam[UCL] Gopakumar, Abhijith Gražulis, Saulius Merkys, Andrius Mohamed, Fawzi Oses, Corey Pizzi, Giovanni Rignanese, Gian-Marco[UCL] Scheidgen, Markus Talirz, Leopold Toher, Cormac Winston, Donald Aversa, Rossella Choudhary, Kamal Colinet, Pauline Curtarolo, Stefano Di Stefano, Davide[UCL] Draxl, Claudia Er, Suleyman Esters, Marco Fornari, Marco Giantomassi, Matteo[UCL] Govoni, Marco Hautier, Geoffroy[UCL] Hegde, Vinay Horton, Matthew K. Huck, Patrick Huhs, Georg Hummelshøj, Jens Kariryaa, Ankit Kozinsky, Boris Kumbhar, Snehal Liu, Mohan Marzari, Nicola Morris, Andrew J. Mostofi, Arash A. Persson, Kristin A. Petretto, Guido[UCL] Purcell, Thomas Ricci, Francesco[UCL] Rose, Frisco Scheffler, Matthias Speckhard, Daniel Uhrin, Martin Vaitkus, Antanas Villars, Pierre Waroquiers, David[UCL] Wolverton, Chris Wu, Michael Yang, Xiaoyu (2021) Scientific Data — Vol. 8, no.1, p. - (2021)
11. • Journal article

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    Superionic diffusion through frustrated energy landscape

    Di Stefano D.[UCL] Miglio A.[UCL] Robeyns, Koen[UCL] Filinchuk, Yaroslav[UCL] Lechartier M. Senyshyn A. Ishida H. Spannenberger S. Roling B. Hautier, Geoffroy[UCL] (2017) Science —
12. • Journal article

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    Measurements of Oxygen Electroadsorption Energies and Oxygen Evolution Reaction on RuO2(110): A Discussion of the Sabatier Principle and Its Role in Electrocatalysis

    Kuo, Ding-Yuan Paik, Hanjong Kloppenburg, Jan[UCL] Faeth, Brendan Shen, Kyle M. Schlom, Darrell G. Hautier, Geoffroy[UCL] Suntivich, Jin (2018) Journal of the American Chemical Society — Vol. 140, no.50, p. 17597-17605 (2018)
13. • Speech

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    High-throughput ab initio computations for accelerated new materials discovery and its application to lithium-ion batteries

    Hautier, Geoffroy[UCL] Jain, A. Moore, C. Fischer, C. Mueller, T. Chen, H. Doe, R. Ceder, G. (2010) Professor Xavier Gonze’s group seminar, Université catholique de Louvain — Louvain-la-Neuve, Belgium
14. • Speech

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    Accelerating new (earth-abundant) materials discovery through highthroughput computing

    Hautier, Geoffroy[UCL] (2012) workshop on Sustainable and Resource-Efficient Materials — Uppsala, Sweden
15. • Journal article

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    Amorphization mechanism of SrIrO3 electrocatalyst: How oxygen redox initiates ionic diffusion and structural reorganization

    Wan, Gang Freeland, John W. Kloppenburg, Jan[UCL] Petretto, Guido[UCL] Nelson, Jocienne N. Kuo, Ding-Yuan Sun, Cheng-Jun Wen, Jianguo Diulus, J. Trey Herman, Gregory S. Dong, Yongqi Kou, Ronghui Sun, Jingying Chen, Shuo Shen, Kyle M. Schlom, Darrell G. Rignanese, Gian-Marco[UCL] Hautier, Geoffroy[UCL] Fong, Dillon D. Feng, Zhenxing Zhou, Hua Suntivich, Jin (2021) Science Advances — Vol. 7, no.2, p. eabc7323 (2021)
16. • Journal article

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    Phase Diagrams and Stability of Lead-Free Halide Double Perovskites Cs2BB′X6: B = Sb and Bi, B′ = Cu, Ag, and Au, and X = Cl, Br, and I

    Filip, Marina R. Liu, Xinlei Miglio, Anna[UCL] Hautier, Geoffroy[UCL] Giustino, Feliciano (2018) The Journal of Physical Chemistry C — Vol. 122, p. 158-170 (2017)
17. • Speech

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    High-throughput Computational Search of New Materials and its Application to Lithium-ion Batteries

    Hautier, Geoffroy[UCL] (2011) Interdisciplinary Center for Advanced Materials Simulation (ICAMS) — Bochum, Germany
18. • Patent

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    High-capacity positive electrode active material

    Ceder, Gerbrand Lee, Jinhyuk Urban, Alexander Li, Xin Kim, Sangtae Hautier, Geoffroy[UCL] (2014)
19. • Journal article

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    Automation methodologies and large-scale validation for GW: Towards high-throughput GW calculations

    van Setten, Michiel[UCL] Giantomassi, Matteo[UCL] Gonze, Xavier[UCL] Rignanese, Gian-Marco[UCL] Hautier, Geoffroy[UCL] (2017) Physical Review B — Vol. 96, no.15, p. 155207 (2017)
20. • Journal article

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    Ferroelectricity and multiferroicity in anti–Ruddlesden–Popper structures

    Markov, Maxim[UCL] Alaerts, Louis[UCL] Pereira Coutada Miranda, Henrique[UCL] Petretto, Guido[UCL] Chen, Wei[UCL] George, Janine[UCL] Bousquet, Eric Ghosez, Philippe Rignanese, Gian-Marco[UCL] Hautier, Geoffroy[UCL] (2021) Proceedings of the National Academy of Sciences — Vol. 118, no.17, p. e2026020118 (2021)
21. • Journal article

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    High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications

    Broberg, Danny Bystrom, Kyle Srivastava, Shivani Dahliah, Diana[UCL] Williamson, Benjamin A. D. Weston, Leigh Scanlon, David O. Rignanese, Gian-Marco[UCL] Dwaraknath, Shyam Varley, Joel Persson, Kristin A. Asta, Mark Hautier, Geoffroy[UCL] (2023) npj Computational Materials — Vol. 9, no.1, p. - (2023)
22. • Journal article

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    Resonant Bonding, Multiband Thermoelectric Transport, and Native Defects in n-Type BaBiTe3–xSex (x = 0, 0.05, and 0.1)

    Maier, S. Ohno, S. Yu, Guodong[UCL] Kang, S. D. Chasapis, T. C. Ha, Viet Anh[UCL] Miller, S. A. Berthebaud, D. Kanatzidis, M. G. Rignanese, Gian-Marco[UCL] Hautier, Geoffroy[UCL] Snyder, G. J. Gascoin, F. (2018) Chemistry of Materials — Vol. 30, p. 174-184 (2017)
23. • Speech

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    Opening Pandora’s box: chirality, polymorphism, and stoichiometric Diversity in Flurbiprofen/proline cocrystals (poster)

    Tumanova, Natalia[UCL] Tumanov, Nikolay[UCL] Robeyns, Koen[UCL] Fischer, F. Fusaro, L. Hautier, Geoffroy[UCL] Emmerling, F. Filinchuk, Yaroslav[UCL] Wouters, J. Leyssens, Tom[UCL] (2017) Hot Topics in Contemporary Crystallography — Porec (Croatia)
24. • Journal article

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    Electron-Phonon beyond Fröhlich: Dynamical Quadrupoles in Polar and Covalent Solids

    Brunin, Guillaume[UCL] Pereira Coutada Miranda, Henrique[UCL] Giantomassi, Matteo[UCL] Royo, Miquel Stengel, Massimiliano Verstraete, Matthieu J. Gonze, Xavier[UCL] Rignanese, Gian-Marco[UCL] Hautier, Geoffroy[UCL] (2020) Physical Review Letters — Vol. 125, no.13, p. 136601 (2020)
25. • Journal article

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    ChemEnv: a fast and robust coordination environment identification tool

    Waroquiers, David[UCL] George, Janine[UCL] Horton, Matthew Schenk, Stephan Persson, Kristin A. Rignanese, Gian-Marco[UCL] Gonze, Xavier[UCL] Hautier, Geoffroy[UCL] (2020) Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials — Vol. 76, no.4, p. 683-695 (2020)

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