All Publications

Pages

1. • Journal article

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   Density-functional study of methanol adsorption on the Al(100) surface

   Zaitsev, AL Detraux, F Pleskachevskii, YM Gonze, Xavier[UCL] (2003) Physics of the Solid State — Vol. 45, no. 12, p. 2218-2224 (2003)
2. • Journal article

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   First-principles study of the electronic properties of A(2)B(3) minerals, with A=Bi,Sb and B=S,Se

   Caracas, R. Gonze, Xavier[UCL] (2005) Physics and Chemistry of Minerals — Vol. 32, no. 4, p. 295-300 (2005)
3. • Journal article

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   Comment on "Total energy method from many-body formulation"

   Fuchs, M Burke, K Niquet, YM Gonze, Xavier[UCL] (2003) Physical Review Letters — Vol. 90, no. 18, p. 189701 (2003)
4. • Journal article

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   Effect of the spin-orbit interaction on the thermodynamic properties of crystals: Specific heat of bismuth

   Diaz-Sanchez, L. E. Romero, A. H. Cardona, M. Kremer, René[UCL] Gonze, Xavier[UCL] (2007) Physical Review Letters — Vol. 99, no. 16, p. 165504 : 1-4 (2007)
5. • Journal article

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   Theoretical approaches to the temperature and zero-point motion effects on the electronic band structure

   Gonze, Xavier[UCL] Boulanger, Paul Cote, Michel (2011) Annalen der physik — Vol. 523, no. 1-2, p. 168-178 (2011)
6. • 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)
7. • 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)
8. • Journal article

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   Computational Modeling of 2D Materials under High Pressure and Their Chemical Bonding: Silicene as Possible Field-Effect Transistor

   Tantardini, Christian Kvashnin, Alexander G. Gatti, Carlo Yakobson, Boris I. Gonze, Xavier[UCL] (2021) ACS Nano — Vol. 15, no.4, p. 6861-6871 (2021)
9. • 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)
10. • 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)
11. • Journal article

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    Zero-point lattice expansion and band gap renormalization: Grüneisen approach versus free energy minimization

    Brousseau-Couture, Véronique Godbout, Émile Côté, Michel Gonze, Xavier[UCL] (2022) Physical Review B — Vol. 106, no.8, p. 085137 (2022)
12. • Journal article

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    Ab initio calculations of bismuth properties, including spin-orbit coupling

    Gonze, Xavier[UCL] Michenaud, Jean-Pierre[UCL] Vigneron, Jean-Pol[FUNDP] (1988) Physica Scripta : an international journal for experimental and theoretical physics — Vol. 37, no. 5, p. 785-789 (1988)
13. • 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)
14. • 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)
15. • Journal article

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    Ab Initio Approach to Second-order Resonant Raman Scattering Including Exciton-Phonon Interaction

    Gillet, Yannick[UCL] Kontur, Stefan Giantomassi, Matteo[UCL] Draxl, Claudia Gonze, Xavier[UCL] (2017) Scientific Reports — Vol. 7, no. 1, p. 7344 (2017)
16. • Journal article

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    First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm.

    Gonze, Xavier[UCL] (1997) Physical Review. B, Condensed Matter — Vol. 55, no. 16, p. 10337-10354 (1997)
17. • Journal article

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    Long-range Coulomb interaction in ZrO2

    Detraux, F Ghosez, P. Gonze, Xavier[UCL] (1998) Physical Review Letters — Vol. 81, no. 15, p. 3297-3297 (1998)
18. • Journal article

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    Excitation energies from density functional perturbation theory

    Filippi, C Umrigar, CJ. Gonze, Xavier[UCL] (1997) Journal of Chemical Physics — Vol. 107, no. 23, p. 9994-10002 (1997)
19. • 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)
20. • 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)
21. • Speech

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    Ab-initio and experimental study of the optical properties of alkaline-earth chalcogenides

    Poncé, Samuel[UCL] Bertrand, Bruno[UCL] Smet, Philippe Poelman, Dirk Mikami, Masayoshi Gonze, Xavier[UCL] (2012) Ph.D. Students’ Day — Louvain-la-Neuve – Belgium
22. • 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
23. • Speech

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    Accurate effective masses from first principles

    Laflamme Janssen, Jonathan[UCL] Gonze, Xavier[UCL] (2014) 19th European Theoretical Spectroscopy Facility Workshop on Electronic Excitations — Zaragoza, Spain
24. • Speech

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    The Zero-Point Renormalization in Diamond

    Geadah-Antonius, Gabriel Poncé, Samuel[UCL] Côté, Michel Gonze, Xavier[UCL] (2013) APS March meeting — Baltimore – USA
25. • Journal article

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    Graphite Interplanar Bonding - Electronic Delocalization and Van-der-waals Interaction

    Charlier, Jean-Christophe[UCL] Gonze, Xavier[UCL] Michenaud, Jean-Pierre[UCL] (1994) Europhysics Letters : a letters journal exploring the frontiers of physics — Vol. 28, no. 6, p. 403-408 (1994)

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