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1. • Journal article

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   Ideal strength of silicon: An ab initio study

   Dubois, Simon M-M[UCL] Rignanese, Gian-Marco[UCL] Pardoen, Thomas[UCL] Charlier, Jean-Christophe[UCL] (2006) Physical review B. Condensed matter and materials physics — Vol. 74, no. 23, p. 235203 (2006)
2. • Journal article

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   Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides

   Bilc, D. I. Orlando, R. Shaltaf, Riad[UCL] Rignanese, Gian-Marco[UCL] Iniguez, Jorge Ghosez, Ph. (2008) Physical review B. Condensed matter and materials physics — Vol. 77, no. 16, p. 165107 (2008)
3. • Journal article

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   Hypothetical three-dimensional all-sp2 carbon phase

   Rignanese, Gian-Marco[UCL] Charlier, Jean-Christophe[UCL] (2008) Physical Review B — Vol. 78, no. 12, p. 125415 (2008)
4. • Journal article

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   Electronic properties of zircon and hafnon from many-body perturbation theory

   Shaltaf, Riad[UCL] Rangel, Tonatiuh[UCL] Grüning, Myrta[UCL] Gonze, Xavier[UCL] Rignanese, Gian-Marco[UCL] Hamann, D.R. (2009) Physical Review B — Vol. 79, no. 19, p. 195101 (2009)
5. • Journal article

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   Band Offsets at the Si/SiO2 Interface from Many-Body Perturbation Theory.

   Shaltaf, Riad[UCL] Rignanese, Gian-Marco[UCL] Gonze, Xavier[UCL] Giustino, Feliciano Pasquarello, Alfredo (2008) Physical Review Letters — Vol. 100, no. 18, p. 186401 (2008)
6. • Journal article

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   First-principles investigation of high-kappa dielectrics: Comparison between the silicates and oxides of hafnium and zirconium

   Rignanese, Gian-Marco[UCL] Gonze, Xavier[UCL] Jun, G Cho, KJ Pasquarello, A (2004) Physical review. B, Condensed matter and materials physics — Vol. 69, no. 18 (2004)
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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   Quasiparticle calculations of the electronic properties of ZrO2 and HfO2 polymorphs and their interface with Si

   Grüning, Myrta Shaltaf, Riad Rignanese, Gian-Marco[UCL] (2010) Physical Review B — Vol. 81, no. 3, p. 035330 (2010)
9. • Journal article

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   Electronic structure of carbon nanocones.

   Charlier, Jean-Christophe[UCL] Rignanese, Gian-Marco[UCL] (2001) Physical Review Letters — Vol. 86, no. 26, p. 5970-5973 (2001)
10. • Journal article

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    Quasiparticle effects on tunneling currents: a study of C2H4 adsorbed on the Si(001)- (2 x 1) surface.

    Rignanese, Gian-Marco[UCL] Blase, X Louie, S G (2001) Physical Review Letters — Vol. 86, no. 10, p. 2110-2113 (2001)
11. • Journal article

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    Over 15% efficient wide-band-gap Cu(In,Ga)S2 solar cell: Suppressing bulk and interface recombination through composition engineering

    Shukla, Sudhanshu Sood, Mohit Adeleye, Damilola Peedle, Sean Kusch, Gunnar Dahliah, Diana[UCL] Melchiorre, Michele Rignanese, Gian-Marco[UCL] Hautier, Geoffroy[UCL] Oliver, Rachel Siebentritt, Susanne (2021) Joule — (2021)
12. • Journal article

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    Common workflows for computing material properties using different quantum engines

    Huber, Sebastiaan P. Bosoni, Emanuele Bercx, Marnik Bröder, Jens Degomme, Augustin Dikan, Vladimir Eimre, Kristjan Flage-Larsen, Espen Garcia, Alberto Genovese, Luigi Gresch, Dominik Johnston, Conrad Petretto, Guido[UCL] Poncé, Samuel[UCL] Rignanese, Gian-Marco[UCL] Sewell, Christopher J. Smit, Berend Tseplyaev, Vasily Uhrin, Martin Wortmann, Daniel Yakutovich, Aliaksandr V. Zadoks, Austin Zarabadi-Poor, Pezhman Zhu, Bonan Marzari, Nicola Pizzi, Giovanni (2021) npj Computational Materials — Vol. 7, no.136, p. 12 (2021)
13. • Journal article

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    Materials property prediction for limited datasets enabled by feature selection and joint learning with MODNet

    De Breuck, Pierre-Paul[UCL] Hautier, Geoffroy[UCL] Rignanese, Gian-Marco[UCL] (2021) npj Computational Materials — Vol. 7, no.1, p. 83- (2021)
14. • Journal article

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    Influence of Stacking on H+ Intercalation in Layered ACoO2 (A = Li, Na) Cathode Materials and Implications for Aqueous Li-Ion Batteries: A First-Principles Investigation

    Posada Pérez, Sergio[UCL] Rignanese, Gian-Marco[UCL] Hautier, Geoffroy[UCL] (2021) Chemistry of Materials — Vol. 33, no.17, p. 6942-6954 (2021)
15. • Journal article

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    First-principles investigation of monatomic gold wires under tension

    He, Lianhua Liu, Fang Li, Ju[Department of Nuclear Science and Engineering and Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, USA] Rignanese, Gian-Marco[UCL] Zhou, Aihui (2020) Computational Materials Science — Vol. 171, no.-, p. 109226 (2020)
16. • 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)
17. • Journal article

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    Phonon-limited electron mobility in Si, GaAs, and GaP with exact treatment of dynamical quadrupoles

    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 B — Vol. 102, no.9, p. 094308 (2020)
18. • Journal article

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    Discovery of multivalley Fermi surface responsible for the high thermoelectric performance in Yb14MnSb11 and Yb14MgSb11

    Perez, Christopher J. Wood, Maxwell Ricci, Francesco[UCL] Yu, Guodong[UCL] Vo, Trinh Bux, Sabah K. Hautier, Geoffroy[UCL] Rignanese, Gian-Marco[UCL] Snyder, G. Jeffrey Kauzlarich, Susan M. (2021) Science Advances — Vol. 7, no.4, p. eabe9439 (2021)
19. • Journal article

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    Li diffusion in Si and LiSi: Nuclear quantum effects and anharmonicity

    Kumar, Vishank[UCL] Di Stefano, Davide[UCL] Rignanese, Gian-Marco[UCL] Gonze, Xavier[UCL] (2020) The Journal of Chemical Physics — Vol. 152, no.24, p. 244101 (2020)
20. • Journal article

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    Solving Chemistry Problems via an End-to-End Approach: A Proof of Concept

    Liu, Xiaotong Zhang, Tianfu Yang, Tao Liu, Xiulei Song, Xin Yang, Yong Li, Ning Rignanese, Gian-Marco[UCL] Li, Yongwang Wen, Xiaodong (2020) The Journal of Physical Chemistry A — Vol. 124, no.42, p. 8866-8873 (2020)
21. • Journal article

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    Boron phosphide as a p-type transparent conductor: Optical absorption and transport through electron-phonon coupling

    Ha, Viet-anh[UCL] Karasulu, Bora Maezono, Ryo Brunin, Guillaume[UCL] Varley, Joel Basile Rignanese, Gian-Marco[UCL] Monserrat, Bartomeu Hautier, Geoffroy[UCL] (2020) Physical Review Materials — Vol. 4, no.6, p. 065401 (2020)
22. • 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)
23. • Journal article

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    Gapped metals as thermoelectric materials revealed by high-throughput screening

    Ricci, Francesco[UCL] Dunn, Alexander Jain, Anubhav Rignanese, Gian-Marco[UCL] Hautier, Geoffroy[UCL] (2020) Journal of Materials Chemistry A — Vol. 8, no.34, p. 17579-17594 (2020)
24. • Speech

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    Predicting Ti alloys properties : Machine learning as a bridge between experimental results and ab initio predictions

    Marteleur, Matthieu[UCL] Choisez, Laurine[UCL] Jacques, Pascal[UCL] Rignanese, Gian-Marco[UCL] (2019) THE 14TH WORLD CONFERENCE ON TITANIUM — Nantes
25. • Journal article

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    Epitaxial stannate pyrochlore thin films: Limitations of cation stoichiometry and electron doping

    Hensling, Felix V. E. Dahliah, Diana[UCL] Dulal, Prabin Singleton, Patrick Sun, Jiaxin Schubert, Jürgen Paik, Hanjong Subedi, Indra Subedi, Biwas Rignanese, Gian-Marco[UCL] Podraza, Nikolas J. Hautier, Geoffroy[UCL] Schlom, Darrell G. (2021) APL Materials — Vol. 9, no.5, p. 051113 (2021)

Pages