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1. • Journal article

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   Incipient Metals: Functional Materials with a Unique Bonding Mechanism

   Wuttig, Matthias Deringer, Volker L. Gonze, Xavier[UCL] Bichara, Christophe Raty, Jean-Yves (2018) Advanced Materials — Vol. 30, no.51, p. 1803777 (2018)
2. • Journal article

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   High-throughput density-functional perturbation theory phonons for inorganic materials

   Petretto, Guido[UCL] Dwaraknath, Shyam Pereira Coutada Miranda, Henrique[UCL] Winston, Donald Giantomassi, Matteo[UCL] van Setten, Michiel[UCL] Gonze, Xavier[UCL] Persson, Kristin A. Hautier, Geoffroy[UCL] Rignanese, Gian-Marco[UCL] (2018) Scientific Data — Vol. 5, no.-, p. 180065 (2018)
3. • Journal article

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   The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table

   van Setten, Michiel[UCL] Giantomassi, Matteo[UCL] Bousquet, Eric Verstraete, Matthieu J. Hamann, Donald R. Gonze, Xavier[UCL] Rignanese, Gian-Marco[UCL] (2018) Computer Physics Communications — Vol. 226, p. 39-54
4. • Journal article

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   Variations on the “exact factorization” theme

   Gonze, Xavier[UCL] Zhou, Jianqiang Sky Reining, Lucia (2018) The European Physical Journal B — Vol. 91, no.10, p. - (2018)
5. • Journal article

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   Ab-initio study of oxygen vacancy stability in bulk and Cerium-doped lutetium oxyorthosilicate

   Jia, Yongchao[UCL] Miglio, Anna[UCL] Gonze, Xavier[UCL] Mikami, Masayoshi (2018) Journal of Luminescence — Vol. 204, no.-, p. 499-505 (2018)
6. • Journal article

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   Ab initio study of luminescence in Ce-doped Lu2SiO5: The role of oxygen vacancies on emission color and thermal quenching behavior

   Jia, Yongchao[UCL] Miglio, Anna[UCL] Mikami, Masayoshi Gonze, Xavier[UCL] (2018) Physical Review Materials — Vol. 2, no.12, p. 125202 (2018)
7. • Journal article

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   Lithiation properties of sp2 carbon allotropes

   Lherbier, Aurélien[UCL] Vander Marcken, Gil[UCL] Van Troeye, Benoît[UCL] Botello-Méndez, Andrés Rafael Adjizian, Jean Joseph[UCL] Hautier, Geoffroy[UCL] Gonze, Xavier[UCL] Rignanese, Gian-Marco[UCL] Charlier, Jean-Christophe[UCL] (2018) Physical Review Materials — Vol. 2, no.8, p. 085408 (2018)
8. • Journal article

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   The Abinit project: Impact, environment and recent developments

   Gonze, Xavier[UCL] Amadon, Bernard Antonius, Gabriel Arnardi, Frédéric Baguet, Lucas Beuken, Jean-Michel[UCL] Bieder, Jordan Bottin, François Bouchet, Johann Bousquet, Eric Brouwer, Nils Bruneval, Fabien Brunin, Guillaume[UCL] Cavignac, Théo[UCL] Charraud, Jean-Baptiste Chen, Wei[UCL] Côté, Michel Cottenier, Stefaan Denier, Jules Geneste, Grégory Ghosez, Philippe Giantomassi, Matteo[UCL] GILLET, YANNICK[UCL] Gingras, Olivier Hamann, Donald R. Hautier, Geoffroy[UCL] He, Xu Helbig, Nicole Holzwarth, Natalie Jia, Yongchao[UCL] Jollet, François Lafargue-Dit-Hauret, William Lejaeghere, Kurt Marques, Miguel A.L. Martin, Alexandre Martins, Cyril Pereira Coutada Miranda, Henrique[UCL] Naccarato, Francesco[UCL] Persson, Kristin Petretto, Guido[UCL] Planes, Valentin Pouillon, Yann Prokhorenko, Sergei Ricci, Fabio Rignanese, Gian-Marco[UCL] Romero, Aldo H. Schmitt, Michael Marcus Torrent, Marc van Setten, Michiel[UCL] Van Troeye, Benoit[UCL] Verstraete, Matthieu J. Zérah, Gilles Zwanziger, Josef W. (2020) Computer Physics Communications — Vol. 248, no.-, p. 107042 (2020)
9. • Journal article

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   Beyond the one-dimensional configuration coordinate model of photoluminescence

   Jia, Yongchao[UCL] Poncé, Samuel Miglio, Anna[UCL] Mikami, Masayoshi Gonze, Xavier[UCL] (2019) Physical Review B — Vol. 100, no.15, p. 155109 (2019)
10. • Journal article

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    Vibrational and dielectric properties of monolayer transition metal dichalcogenides

    Pike, Nicholas A. Dewandre, Antoine Van Troeye, Benoit[UCL] Gonze, Xavier[UCL] Verstraete, Matthieu J. (2019) Physical Review Materials — Vol. 3, no.7, p. 074009 (2019)
11. • 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)
12. • 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)
13. • Journal article

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    Efficient on-the-fly interpolation technique for Bethe–Salpeter calculations of optical spectra

    Gillet, Yannick[UCL] Giantomassi, Matteo[UCL] Gonze, Xavier[UCL] (2016) Computer Physics Communications — Vol. 203C, p. 83-93 (2016)
14. • Speech

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    First-principles study of resonant Raman intensities in semiconductors: the role of excitonic effects

    Gillet, Yannick[UCL] Giantomassi, Matteo[UCL] Gonze, Xavier[UCL] Kontur, Stefan Draxl, Claudia (2014) Seminar at the Humboldt-Universitat zu Berlin — Berlin
15. • Speech

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    Efficient Trilinear Interpolation Technique for Bethe-Salpeter Calculations of Optical Spectra

    Gillet, Yannick[UCL] Giantomassi, Matteo[UCL] Gonze, Xavier[UCL] (2015) 7th Abinit Developer Workshop 2015 — Liège
16. • Speech

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    Zero-point motion effect on the bandgap of diamond: validation of codes

    Poncé, Samuel[UCL] Geadah-Antonius, Gabriel Boulanger, Paul Cannuccia, Elena Marini, Andrea Côté, Michel Gonze, Xavier[UCL] (2014) DPG Spring Meeting — Dresden, Germany
17. • Journal article

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    Precise effective masses from density functional perturbation theory

    Laflamme Janssen, Jonathan[UCL] Gillet, Yannick[UCL] Poncé, Samuel[UCL] Martin, Alexandre Torrent, Marc Gonze, Xavier[UCL] (2016) Physical review. B, Condensed matter and materials physics — Vol. 93, no. 20, p. 205147 (2016)
18. • Speech

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    First-principles study of frequency-dependent Resonant Raman scattering

    Gillet, Yannick[UCL] Kontur, Stefan Giantomassi, Matteo[UCL] Draxl, Claudia Gonze, Xavier[UCL] (2015) Psi-k Conference 2015 — San Sebastian (Spain)
19. • Journal article

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    First-principles study of paraelectric and ferroelectric CsH2PO4 including dispersion forces: Stability and related vibrational, dielectric, and elastic properties

    Van Troeye, Benoît[UCL] van Setten, Michiel[UCL] Giantomassi, Matteo[UCL] Torrent, Marc Rignanese, Gian-Marco[UCL] Gonze, Xavier[UCL] (2017) Physical review. B, Condensed matter and materials physics — Vol. 95, no.2, p. 024112 (1 January 2017)
20. • Journal article

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    Computer simulations of cluster impacts : effect of the atomic masses of the projectile and target

    Restrepo-Gutiérrez, Oscar Antonio[UCL] Gonze, Xavier[UCL] Bertrand, Patrick[UCL] Delcorte, Arnaud[UCL] (2013) Physical Chemistry Chemical Physics — Vol. 15, p. 7621-7627 (25 Feb 2013)
21. • Journal article

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    Many-Body Effects on the Zero-Point Renormalization of the Band Structure

    Geadah-Antonius, Gabriel Poncé, Samuel[UCL] Boulanger, Paul Côté, Michel Gonze, Xavier[UCL] (2014) Physical Review Letters — Vol. 112, no.21, p. 215501 (2014)
22. • Speech

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    Validation of calculations based on electron-phonon matrix element in Abinit and PWSCF/Yambo

    Poncé, Samuel[UCL] Geadah-Antonius, Gabriel Marini, Andrea Côté, Michel Gonze, Xavier[UCL] (2013) 10th ETSF Young Researcher’s Meeting — Budapest – Hungary
23. • Journal article

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    Reproducibility in density functional theory calculations of solids

    Lejaeghere, K. Bihlmayer, G. Bjorkman, T. Blaha, P. Blugel, S. Blum, V. Caliste, D. Castelli, I. E. Clark, S. J. Dal Corso, A. de Gironcoli, S. Deutsch, T. Dewhurst, J. K. Di Marco, I. Draxl, C. Du ak, M. Eriksson, O. Flores-Livas, J. A. Garrity, K. F. Genovese, L. Giannozzi, P. Giantomassi, Matteo[UCL] Goedecker, S. Gonze, Xavier[UCL] Granas, O. Gross, E. K. U. Gulans, A. Gygi, F. Hamann, D. R. Hasnip, P. J. Holzwarth, N. A. W. Iu an, D. Jochym, D. B. Jollet, F. Jones, D. Kresse, G. Koepernik, K. Kucukbenli, E. Kvashnin, Y. O. Locht, I. L. M. Lubeck, S. Marsman, M. Marzari, N. Nitzsche, U. Nordstrom, L. Ozaki, T. Paulatto, L. Pickard, C. J. Poelmans, W. Probert, M. I. J. Refson, K. Richter, M. Rignanese, Gian-Marco[UCL] Saha, S. Scheffler, M. Schlipf, M. Schwarz, K. Sharma, S. Tavazza, F. Thunstrom, P. Tkatchenko, A. Torrent, M. Vanderbilt, D. van Setten, Michiel[UCL] Van Speybroeck, V. Wills, J. M. Yates, J. R. Zhang, G.-X. Cottenier, S. (2016) Science — Vol. 351, no.6280, p. aad3000-aad3000 (2016)
24. • Speech

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    Quasiparticle electronic structure of barium-silicon oxynitrides for white-LED application

    Poncé, Samuel[UCL] Bertrand, Bruno[UCL] Waroquiers, David[UCL] Stankovski, Martin[UCL] Giantomassi, Matteo[UCL] Mikami, Masayoshi Gonze, Xavier[UCL] (2013) 6 th International Abinit Developer Workshop — Dinard – France
25. • Journal article

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    Understanding Thermal Quenching of Photoluminescence in Oxynitride Phosphors from First Principles

    Poncé, Samuel Jia, Yongchao[UCL] Giantomassi, Matteo[UCL] Mikami, Masayoshi Gonze, Xavier[UCL] (2016) The Journal of Physical Chemistry Part C: Nanomaterials and Interfaces — Vol. 120, no.7, p. 4040-4047 (2016)

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