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Displaying 13 results.
    • Journal article
    A computational assessment of the electronic, thermoelectric, and defect properties of bournonite (CuPbSbS3) and related substitutions
    Faghaninia, Alireza Yu, Guodong[UCL] Aydemir, Umut Wood, Max Chen, Wei[UCL] Rignanese, Gian-Marco[UCL] Snyder, G. Jeffrey Hautier, Geoffroy[UCL] Jain, Anubhav (2017) Physical Chemistry Chemical Physics — Vol. 19, no.9, p. 6743-6756 (2017)
    • Journal article
    Metal phosphides as potential thermoelectric materials
    Pöhls, Jan-Hendrik Faghaninia, Alireza Petretto, Guido[UCL] Aydemir, Umut Ricci, Francesco[UCL] Li, Guodong Wood, Max Ohno, Saneyuki Hautier, Geoffroy[UCL] Snyder, G. Jeffrey Rignanese, Gian-Marco[UCL] Jain, Anubhav White, Mary Anne (2017) Journal of Materials Chemistry C — Vol. 5, p. 12441-12456 (2017)
    • Journal article
    Origin of the counterintuitive dynamic charge in the transition metal dichalcogenides
    Pike, Nicholas A. Van Troeye, Benoît[UCL] Dewandre, Antoine Petretto, Guido[UCL] Gonze, Xavier[UCL] Rignanese, Gian-Marco[UCL] Verstraete, Matthieu J. (2017) Physical Review B — Vol. 95, no.20, p. 2201106-1 - 2201106-6 (2017)
    • Journal article
    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)
    • Journal article
    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)
    • Journal article
    Statistical Analysis of Coordination Environments in Oxides
    Waroquiers, David[UCL] Gonze, Xavier[UCL] Rignanese, Gian-Marco[UCL] Welker-Nieuwoudt, Cathrin Rosowski, Frank Göbel, Michael Schenk, Stephan Degelmann, Peter André, Rute Glaum, Robert Hautier, Geoffroy[UCL] (2017) Chemistry of Materials — Vol. 29, no.19, p. 8346-8360 (2017)
    • Journal article
    An ab initio electronic transport database for inorganic materials
    Ricci, Francesco[UCL] Aydemir, Umut Snyder, G. Jeffrey Rignanese, Gian-Marco[UCL] Jain, Anubhav Hautier, Geoffroy[UCL] (2017) Scientific Data — Vol. 4, no. ., p. 170085 (2017)
    • Journal article
    Tuning Optical Properties of Dibenzochrysenes by Functionalization: A Many-Body Perturbation Theory Study
    Dardenne, Nicolas[UCL] Cardia, Roberto Li, Jing Malloci, Giuliano Cappellini, Giancarlo Blase, Xavier Charlier, Jean-Christophe[UCL] Rignanese, Gian-Marco[UCL] (2017) The Journal of Physical Chemistry Part C: Nanomaterials and Interfaces — Vol. 121, no.44, p. 24480-24488 (2017)
    • Journal article
    Van der Waals Interactions and Anharmonicity in the Lattice Vibrations, Dielectric Constants, Effective Charges, and Infrared Spectra of the Organic−Inorganic Halide Perovskite CH3NH3PbI3
    A. Pérez-Osorio, Miguel Champagne, Aurélie[UCL] Zacharias, Marios Rignanese, Gian-Marco[UCL] Giustino, Feliciano (2017) The Journal of Physical Chemistry Part C: Nanomaterials and Interfaces — Vol. 121, no.34, p. 18459−18471 (August 4, 2017)
    • Journal article
    Structural design principles for low hole effective mass s-orbital-based p-type oxides
    Ha, Viet Anh[UCL] Ricci, Francesco[UCL] Rignanese, Gian-Marco[UCL] Hautier, Geoffroy[UCL] (2017) Journal of Materials Chemistry C — Vol. 5, p. 5772-5779 (2017)
    • Journal article
    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)
    • Journal article
    High-Throughput Design of Non-oxide p-Type Transparent Conducting Materials: Data Mining, Search Strategy, and Identification of Boron Phosphide
    Varley, Joel B. Miglio, Anna[UCL] Ha, Viet Anh[UCL] van Setten, Michiel[UCL] Rignanese, Gian-Marco[UCL] Hautier, Geoffroy[UCL] (2017) Chemistry of Materials — Vol. 29, no. 6, p. 2568-2573 (2017)
    • Journal article
    Many-body correlations and coupling in benzene-dithiol junctions
    Rangel, T.[UCL] Ferretti, A. Olevano, Valério Rignanese, Gian-Marco[UCL] (2017) Physical review. B, Condensed matter and materials physics — Vol. 95, no.11, p. 115137 (21/03/2017)