User menu

Accès à distance ? S'identifier sur le proxy UCLouvain

Search

Displaying 16 results.
    • Journal article
    Interatomic force constants including the DFT-D dispersion contribution
    Van Troeye, Benoît[UCL] Torrent, Marc Gonze, Xavier[UCL] (2016) Physical review. B, Condensed matter and materials physics — Vol. 93, no. 14, p. 144304 (2016)
    • Speech
    First-Principles Study of Frequency-Dependent Resonant Raman Scattering
    Gillet, Yannick[UCL] Kontur, Stefan Giantomassi, Matteo[UCL] Draxl, Claudia Gonze, Xavier[UCL] (2016) APS March Meeting 2016 — Baltimore
    • Journal article
    Recent developments in the ABINIT software package
    Gonze, Xavier[UCL] Jollet, F. Abreu Araujo, Flavio[UCL] Adams, D. Amadon, B. Applencourt, T. Audouze, C. Beuken, Jean-Michel[UCL] Bieder, J. Bokhanchuk, A. Bousquet, E. Bruneval, F. Caliste, D. Côté, M. Dahm, F. Da Pieve, Fabiana[UCL] Delaveau, M. Di Gennaro, M. Dorado, B. Espejo, C. Geneste, G. Genovese, L. Gerossier, A. Giantomassi, Matteo[UCL] Gillet, Yannick[UCL] Hamann, D.R. He, L. Jomard, G. Laflamme Janssen, Jonathan[UCL] Le Roux, Stéphane[UCL] Levitt, A. Lherbier, Aurélien[UCL] Liu, F. Lukačević, I. Martin, A. Martins, C. Oliveira, M.J.T. Poncé, Samuel[UCL] Pouillon, Y. Rangel, T. Rignanese, Gian-Marco[UCL] Romero, A.H. Rousseau, B. Rubel, O. Shukri, A.A. Stankovski, M. Torrent, M. van Setten, Michiel[UCL] Van Troeye, Benoît[UCL] Verstraete, M.J. Waroquiers, David[UCL] Wiktor, J. Xu, B. Zhou, A. Zwanziger, J.W. (2016) Computer Physics Communications — Vol. 205, no. - , p. 106-131 (2016)
    • Speech
    First-principles Study of Resonant Raman Scattering Including Exciton-Phonon Interaction
    Gillet, Yannick[UCL] Giantomassi, Matteo[UCL] Botello Mendez, Andrés Rafael[UCL] Charlier, Jean-Christophe[UCL] Gonze, Xavier[UCL] (2016) PhD Students Day 2016 — Louvain-la-Neuve
    • Journal article
    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)
    • Speech
    First-Principles Study of Frequency-Dependent Resonant Raman Scattering
    Gillet, Yannick[UCL] Draxl, Claudia Gonze, Xavier[UCL] (2016) Invited seminar at TCM, Cavendish Lab, University of Cambridge — Cambridge
    • Speech
    First-Principles Study of Frequency-Dependent Resonant Raman Scattering
    Gillet, Yannick[UCL] Kontur, Stefan Giantomassi, Matteo[UCL] Draxl, Claudia Gonze, Xavier[UCL] (2016) Invited Seminar in University California Santa-Barbara (UCSB) — Santa-Barbara, California
    • Journal article
    Temperature evolution of the band gap in BiFeO3 traced by resonant Raman scattering
    Weber, Mads Christof Guennou, Mael Toulouse, Constance Cazayous, Maximilien Gillet, Yannick[UCL] Gonze, Xavier[UCL] Kreisel, Jens (2016) Physical review. B, Condensed matter and materials physics — Vol. 93, no. 12, p. 125204 (2016)
    • Speech
    First-Principles Study of Frequency-Dependent Resonant Raman Scattering
    Gillet, Yannick[UCL] Draxl, Claudia Gonze, Xavier[UCL] (2016) Invited Seminar in University of Luxembourg — Luxembourg
    • Journal article
    First-principles investigation of the structural, dynamical, and dielectric properties of kesterite, stannite, and PMCA phases of Cu2ZnSnS4
    Poyyapakkam Ramkumar, Sriram[UCL] Gillet, Yannick[UCL] Miglio, Anna[UCL] van Setten, Michiel[UCL] Gonze, Xavier[UCL] Rignanese, Gian-Marco[UCL] (2016) Physical review B — Vol. 94, no.224302, p. 1-10 (08/12/2016)
    • Journal article
    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)
    • Journal article
    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)
    • Journal article
    Atypical Exciton-Phonon Interactions in WS2 and WSe2 Monolayers Revealed by Resonance Raman Spectroscopy
    del Corro, Elena Botello Mendez, Andrés Rafael[UCL] Gillet, Yannick[UCL] Elias, Ana Laura Terrones, Humberto Feng, Simin Fantini, Cristiano Rhodes, Daniel Pradhan, Narayan Balicas, Luis Gonze, Xavier[UCL] Charlier, Jean-Christophe[UCL] Terrones, Mauricio Pimenta, Marcos A. (2016) Nano Letters : a journal dedicated to nanoscience and nanotechnology — Vol. 16, no.4, p. 2363-2368 (2016)
    • Journal article
    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)
    • Journal article
    First-principles study ofCe3+-dopedlanthanum silicate nitride phosphors: Neutral excitation, Stokes shift, and luminescent center identification
    Jia, Yongchao[UCL] Miglio, Anna[UCL] Poncé, Samuel[UCL] Gonze, Xavier[UCL] Mikami, Masayoshi (2016) Physical review. B, Condensed matter and materials physics — Vol. 93, no. 15, p. 155111 (2016)
    • Journal article
    When Density Functional Approximations Meet Iron Oxides
    Meng, Yu Liu, Xing-Wu Huo, Chun-Fang Guo, Wen-Ping Cao, Dong-Bo Peng, Qing[Department of Mechanical, Aerospace and Nuclear Engineering, New York, United States] Dearden, Albert Gonze, Xavier[UCL] Yang, Yonh Wang, Jianguo Jiao, Haijun Li, Yongwang Wen, Xiao-Dong (2016) Journal of Chemical Theory and Computation — Vol. 12, no.10, p. 5132–5144 (August 17, 2016)