All Publications

Pages

1. • Journal article

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   Superconductivity in doped sp(3) semiconductors: The case of the clathrates

   Connetable, D Timoshevskii, V Masenelli, B Beille, J Marcus, J Barbara, B Saitta, AM Rignanese, Gian-Marco[UCL] Melinon, P Yamanaka, S Blase, X (2003) Physical Review Letters — Vol. 91, no. 24, p. 247001 (2003)
2. • 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)
3. • Journal article

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   First-Principles Investigation of the Optical Properties of Eumelanin Protomolecules

   Cardia, Roberto Dardenne, Nicolas[UCL] Mula, Guido Pinna, Elisa Rignanese, Gian-Marco[UCL] Charlier, Jean-Christophe[UCL] Cappellini, Giancarlo (2023) The Journal of Physical Chemistry A — Vol. 127, no.51, p. 10797-10806 (2023)
4. • Journal article

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   Dielectric constants of Zr silicates: a first-principles study.

   Rignanese, Gian-Marco[UCL] Detraux, F Gonze, Xavier[UCL] Bongiorno, Angelo Pasquarello, Alfredo (2002) Physical Review Letters — Vol. 89, no. 11, p. 117601 (2002)
5. • 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)
6. • Journal article

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   MgSiP2: An Infrared Nonlinear Optical Crystal with a Large Non‐Resonant Phase‐Matchable Second Harmonic Coefficient and High Laser Damage Threshold

   He, Jingyang Guan, Yingdong Trinquet, Victor[UCL] Brunin, Guillaume[UCL] Wang, Ke Robinson, Robert Zu, Rui Yoshida, Suguru Lee, Seng Huat Wang, Yu Zhu, Yanglin Rignanese, Gian-Marco[UCL] Mao, Zhiqiang Gopalan, Venkatraman (2023) Advanced Optical Materials — Vol. -, no.-, p. 2301060 (2023)
7. • 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)
8. • Journal article

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   First-principles study of NH3 exposed Si(001)2x1: Relation between N 1s core-level shifts and atomic structure

   Rignanese, Gian-Marco[UCL] Pasquarello, A (2000) Applied Physics Letters — Vol. 76, no. 5, p. 553-555 (2000)
9. • Journal article

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   A parallel orbital-updating based plane-wave basis method for electronic structure calculations

   Pan, Yan Dai, Xiaoying de Gironcoli, Stefano Gong, Xin-Gao Rignanese, Gian-Marco[UCL] Zhou, Aihui (2017) Journal of Computational Physics — Vol. 348, no. -, p. 482-492 (2017)
10. • 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)
11. • 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)
12. • Journal article

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    Accurate experimental band gap predictions with multifidelity correction learning

    De Breuck, Pierre-Paul[UCL] Heymans, Grégoire[UCL] Rignanese, Gian-Marco[UCL] (2022) Journal of Materials Informatics — Vol. 2, no.3, p. 10 (2022)
13. • 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)
14. • 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)
15. • 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)
16. • Journal article

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    Quasiparticle energy bands of NiO in the GW approximation

    Li, JL Rignanese, Gian-Marco[UCL] Louie, SG (2005) Physical Review B — Vol. 71, no. 19, p. 193102 (2005)
17. • Journal article

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    Assessing the quality of relaxation-time approximations with fully automated computations of phonon-limited mobilities

    Claes, Romain[UCL] Brunin, Guillaume[UCL] Giantomassi, Matteo[UCL] Rignanese, Gian-Marco[UCL] Hautier, Geoffroy[UCL] (2022) Physical Review B — Vol. 106, no.9, p. 094302 (2022)
18. • Journal article

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    ABINIT: Overview and focus on selected capabilities

    Romero, Aldo H. Allan, Douglas C. Amadon, Bernard Antonius, Gabriel Applencourt, Thomas Baguet, Lucas Bieder, Jordan Bottin, François Bouchet, Johann Bousquet, Eric Bruneval, Fabien Brunin, Guillaume[UCL] Caliste, Damien Côté, Michel Denier, Jules Dreyer, Cyrus Ghosez, Philippe Giantomassi, Matteo[UCL] Gillet, Yannick Gingras, Olivier Hamann, Donald R. Hautier, Geoffroy[UCL] Jollet, François Jomard, Gérald Martin, Alexandre Pereira Coutada Miranda, Henrique[UCL] Francesco Naccarato[UCL] Petretto, Guido[UCL] Pike, Nicholas A. Planes, Valentin Prokhorenko, Sergei Rangel, Tonatiuh Ricci, Fabio Rignanese, Gian-Marco[UCL] Royo, Miquel Stengel, Massimiliano Torrent, Marc van Setten, Michiel[UCL] Van Troeye, Benoit Verstraete, Matthieu J. Wiktor, Julia Zwanziger, Josef W. Gonze, Xavier[UCL] (2020) The Journal of Chemical Physics — Vol. 152, no.12, p. 124102 (2020)
19. • Speech

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    Successes and problems of verification and validation: electron-phonon and pseudopotentials comparisons

    Poncé, Samuel[UCL] Stankovski, Martin[UCL] Rignanese, Gian-Marco[UCL] Geadah-Antonius, Gabriel Côté, Michel Gonze, Xavier[UCL] (2012) Validation and Verification in Electronic-Structure calculations: state of the art and perspective — Lausanne – Switzerland
20. • Journal article

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    Toward the Prediction of Electrochromic Properties of WO₃ Films: Combination of Experimental and Machine Learning Approaches

    Faceira, Brandon Teule-Gay, Lionel Rignanese, Gian-Marco[UCL] Rougier, Aline (2022) The Journal of Physical Chemistry Letters — Vol. 13, no.34, p. 8111-8115 (2022)
21. • Journal article

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    Searching for materials with high refractive index and wide band gap: A first-principles high-throughput study

    Naccarato, Francesco[UCL] Ricci, Francesco[UCL] Suntivich, Jin Hautier, Geoffroy[UCL] Wirtz, Ludger Rignanese, Gian-Marco[UCL] (2019) Physical Review Materials — Vol. 3, no. 4, p. 044602 (2019)
22. • Journal article

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    Origins of ultralow thermal conductivity in 1-2-1-4 quaternary selenides

    Kuo, Jimmy Jiahong Aydemir, Umut Pöhls, Jan-Hendrik Zhou, Fei Yu, Guodong[UCL] Faghaninia, Alireza Ricci, Francesco[UCL] White, Mary Anne Rignanese, Gian-Marco[UCL] Hautier, Geoffroy[UCL] Jain, Anubhav Snyder, G. Jeffrey (2019) Journal of Materials Chemistry A — Vol. 7, no.6, p. 2589-2596 (2019)
23. • Journal article

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    An Unlikely Route to Low Lattice Thermal Conductivity: Small Atoms in a Simple Layered Structure

    Peng, Wanyue Petretto, Guido[UCL] Rignanese, Gian-Marco[UCL] Hautier, Geoffroy[UCL] Zevalkink, Alexandra (2018) Joule — (2018)
24. • Journal article

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    High-performance transparent conducting oxides through small-polaron transport

    Brunin, Guillaume[UCL] Rignanese, Gian-Marco[UCL] Hautier, Geoffroy[UCL] (2019) Physical Review Materials — Vol. 3, no.6, p. 064602 (2019)
25. • Journal article

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    Nitrogen incorporation at Si(001)-SiO2 interfaces: Relation between N 1s core-level shifts and microscopic structure

    Rignanese, Gian-Marco[UCL] Pasquarello, A Charlier, Jean-Christophe[UCL] Gonze, Xavier[UCL] Car, R (1997) Physical Review Letters — Vol. 79, no. 25, p. 5174-5177 (1997)

Pages