Gian-Marco Rignanese
SST/EPL Ecole polytechnique de Louvain (EPL)
SST/IMCN Institute of Condensed Matter and Nanosciences (IMCN)
SST/IMCN/MODL Modelling (MODL)
Gorsse, Stéphane ; Lin, Wei-Chih ; Murakami, Hideyuki ; Rignanese, Gian-Marco ; Yeh, An-Chou. Advancing refractory high entropy alloy development with AI-predictive models for high temperature oxidation resistance. In: Scripta Materialia, Vol. 255, no.-, p. 116394 (2025). doi:10.1016/j.scriptamat.2024.116394.
Trinquet, Victor ; Evans, Matthew ; Hargreaves, Cameron ; De Breuck, Pierre-Paul ; Rignanese, Gian-Marco. Optical materials discovery and design with federated databases and machine learning. In: Faraday Discussions, Vol. 256, no.-, p. 459-482 (2025). doi:10.1039/d4fd00092g.
Thomas, John C. ; Chen, Wei ; Xiong, Yihuang ; Barker, Bradford A. ; Zhou, Junze ; Chen, Weiru ; Rossi, Antonio ; Kelly, Nolan ; Yu, Zhuohang ; Zhou, Da ; Kumari, Shalini ; Barnard, Edward S. ; Robinson, Joshua A. ; Terrones, Mauricio ; Schwartzberg, Adam ; Ogletree, D. Frank ; Rotenberg, Eli ; Noack, Marcus M. ; Griffin, Sinéad ; Raja, Archana ; Strubbe, David A. ; Rignanese, Gian-Marco ; Weber-Bargioni, Alexander ; Hautier, Geoffroy. A substitutional quantum defect in WS2 discovered by high-throughput computational screening and fabricated by site-selective STM manipulation. In: Nature Communications, Vol. 15, no.1, p. - (2024). doi:10.1038/s41467-024-47876-3.
Yuan, Zhenkun ; Dahliah, Diana ; Claes, Romain ; Pike, Andrew ; Fenning, David P. ; Rignanese, Gian-Marco ; Hautier, Geoffroy. Assessing Carrier Mobility, Dopability, and Defect Tolerance in the Chalcogenide Perovskite BaZrS3. In: PRX Energy, Vol. 3, no.3, p. 033008 (2024). doi:10.1103/PRXEnergy.3.033008.
Coffigniez, Marion ; De Breuck, Pierre-Paul ; Choisez, Laurine ; Marteleur, Matthieu ; van Setten, Michiel ; Petretto, Guido ; Rignanese, Gian-Marco ; Jacques, Pascal. Combination of ab initio descriptors and machine learning approach for the prediction of the plasticity mechanisms in β-metastable Ti alloys. In: Materials & Design, Vol. 239, p. 112801 (2024). doi:10.1016/j.matdes.2024.112801.
Evans, Matthew ; Bergsma, Johan ; Merkys, Andrius ; Andersen, Casper W. ; Andersson, Oskar B. ; Beltrán, Daniel ; Blokhin, Evgeny ; Boland, Tara M. ; Castañeda Balderas, Rubén ; Choudhary, Kamal ; Díaz Díaz, Alberto ; Domínguez García, Rodrigo ; Eckert, Hagen ; Eimre, Kristjan ; Fuentes Montero, María Elena ; Krajewski, Adam M. ; Mortensen, Jens Jørgen ; Nápoles Duarte, José Manuel ; Pietryga, Jacob ; Qi, Ji ; Trejo Carrillo, Felipe de Jesús ; Vaitkus, Antanas ; Yu, Jusong ; Zettel, Adam ; de Castro, Pedro Baptista ; Carlsson, Johan ; Cerqueira, Tiago F. T. ; Divilov, Simon ; Hajiyani, Hamidreza ; Hanke, Felix ; Jose, Kevin ; Oses, Corey ; Riebesell, Janosh ; Schmidt, Jonathan ; Winston, Donald ; Xie, Christen ; Yang, Xiaoyu ; Bonella, Sara ; Botti, Silvana ; Curtarolo, Stefano ; Draxl, Claudia ; Fuentes Cobas, Luis Edmundo ; Hospital, Adam ; Liu, Zi-Kui ; Marques, Miguel A. L. ; Marzari, Nicola ; Morris, Andrew J. ; Ong, Shyue Ping ; Orozco, Modesto ; Persson, Kristin A. ; Thygesen, Kristian S. ; Wolverton, Chris ; Scheidgen, Markus ; Toher, Cormac ; Conduit, Gareth J. ; Pizzi, Giovanni ; Gražulis, Saulius ; Rignanese, Gian-Marco ; Armiento, Rickard. Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange. In: Digital Discovery, Vol. 3, no.8, p. 1509-1533 (2024). doi:10.1039/d4dd00039k.
Wang, Zhiqi ; Su, Jianan ; Feng, Duo ; Yao, Yufang ; Yan, Yujing ; Cui, Yanjie ; Rignanese, Gian-Marco ; Hosono, Hideo ; Wang, Junjie. Discovery of Bimetallic Hexagonal MBene Mo2ErB3T2.5 (T = O, F, and Cl). In: Small, Vol. 2407100, no.-, p. 2407100 (2024). doi:10.1002/smll.202407100.
Yuan, Zhenkun ; Dahliah, Diana ; Hasan, Muhammad Rubaiat ; Kassa, Gideon ; Pike, Andrew ; Quadir, Shaham ; Claes, Romain ; Chandler, Cierra ; Xiong, Yihuang ; Kyveryga, Victoria ; Yox, Philip ; Rignanese, Gian-Marco ; Dabo, Ismaila ; Zakutayev, Andriy ; Fenning, David P. ; Reid, Obadiah G. ; Bauers, Sage ; Liu, Jifeng ; Kovnir, Kirill ; Hautier, Geoffroy. Discovery of the Zintl-phosphide BaCd2P2 as a long carrier lifetime and stable solar absorber. In: Joule, Vol. 8, no.5, p. 1412-1429 (2024). doi:10.1016/j.joule.2024.02.017.
MacEnulty, Lórien ; Giantomassi, Matteo ; Amadon, Bernard ; Rignanese, Gian-Marco ; O’Regan, David D. Facilities and practices for linear response Hubbard parameters U and J in Abinit. In: Electronic Structure, Vol. 6, no.3, p. 037003 (2024). doi:10.1088/2516-1075/ad610f.
Soto, Ernesto ; Lee, Shannon J. ; Porter, Andrew P. ; Viswanathan, Gayatri ; Akopov, Georgiy ; Hewage, Nethmi ; Wu, Kui ; Trinquet, Victor ; Brunin, Guillaume ; Hautier, Geoffroy ; Rignanese, Gian-Marco ; Rossini, Aaron J. ; Kovnir, Kirill. FeSi4P4 and CoSi3P3: Hidden Gems of Ternary Tetrel Pnictides with Outstanding Nonlinear Optical Properties. In: Chemistry of Materials, Vol. 36, no.-, p. 8854 (2024). doi:10.1021/acs.chemmater.4c01688.
Ma, Xiaonan ; Liu, Chang ; Materzanini, Giuliana ; Rignanese, Gian-Marco ; Ren, Wei. Ferroelectricity, triple-well potential, and negative piezoelectricity in the antiperovskite γ-Ag3SI. In: Physical Review B, Vol. 110, no.18, p. 184109 (2024). doi:10.1103/PhysRevB.110.184109.
Bosoni, Emanuele ; Beal, Louis ; Bercx, Marnik ; Blaha, Peter ; Blügel, Stefan ; Bröder, Jens ; Callsen, Martin ; Cottenier, Stefaan ; Degomme, Augustin ; Dikan, Vladimir ; Eimre, Kristjan ; Flage-Larsen, Espen ; Fornari, Marco ; Garcia, Alberto ; Genovese, Luigi ; Giantomassi, Matteo ; Huber, Sebastiaan P. ; Janssen, Henning ; Kastlunger, Georg ; Krack, Matthias ; Kresse, Georg ; Kühne, Thomas D. ; Lejaeghere, Kurt ; Madsen, Georg K. H. ; Marsman, Martijn ; Marzari, Nicola ; Michalicek, Gregor ; Mirhosseini, Hossein ; Müller, Tiziano M. A. ; Petretto, Guido ; Pickard, Chris J. ; Poncé, Samuel ; Rignanese, Gian-Marco ; Rubel, Oleg ; Ruh, Thomas ; Sluydts, Michael ; Vanpoucke, Danny E. P. ; Vijay, Sudarshan ; Wolloch, Michael ; Wortmann, Daniel ; Yakutovich, Aliaksandr V. ; Yu, Jusong ; Zadoks, Austin ; Zhu, Bonan ; Pizzi, Giovanni. How to verify the precision of density-functional-theory implementations via reproducible and universal workflows. In: Nature Reviews Physics, Vol. 6, no.1, p. 45-58 (2023). doi:10.1038/s42254-023-00655-3.
de Paz‐Castany, Roger ; Eiler, Konrad ; Nicolenco, Aliona ; Lekka, Maria ; García‐Lecina, Eva ; Brunin, Guillaume ; Rignanese, Gian-Marco ; Waroquiers, David ; Collet, Thomas ; Hubin, Annick ; Pellicer, Eva. Hydrogen Evolution Reaction of Electrodeposited Ni‐W Films in Acidic Medium and Performance Optimization Using Machine Learning. In: ChemSusChem, Vol. e202400444, no.-, p. - (2024). doi:10.1002/cssc.202400444.
Hensling, F V E ; Dahliah Diana ; Smeaton, M A ; Shrestha, B ; Show, V ; Parzyck, C T ; Hennighausen, C ; Kotsonis, G N ; Rignanese, Gian-Marco ; Barone, M R ; Subedi, I ; Disa, A S ; Shen, K M ; Faeth, B D ; Bollinger, A T ; Božović, I ; Podraza, N J ; Kourkoutis, L F ; Hautier, Geoffroy ; Schlom, D G. Is Ba3In2O6a high-Tc superconductor?. In: Journal of Physics: Condensed Matter, Vol. 36, no.31, p. 315602 (2024). doi:10.1088/1361-648x/ad42f3.
Rosen, Andrew S. ; Gallant, Max ; George, Janine ; Riebesell, Janosh ; Sahasrabuddhe, Hrushikesh ; Shen, Jimmy-Xuan ; Wen, Mingjian ; Evans, Matthew ; Petretto, Guido ; Waroquiers, David ; Rignanese, Gian-Marco ; Persson, Kristin A. ; Jain, Anubhav ; Ganose, Alex M.. Jobflow: Computational Workflows Made Simple. In: Journal of Open Source Software, Vol. 9, no.93, p. 5995 (2024). doi:10.21105/joss.05995.
Chen, Wei ; Rignanese, Gian-Marco ; Liu, Jifeng ; Hautier, Geoffroy. Native point defects in HgCdTe infrared detector material: Identifying deep centers from first principles. In: Journal of Applied Physics, Vol. 135, no.11, p. 114502 (2024). doi:10.1063/5.0187006.
Roisin, Nicolas ; Brunin, Guillaume ; Rignanese, Gian-Marco ; Flandre, Denis ; Raskin, Jean-Pierre ; Poncé, Samuel. Phonon-limited mobility for electrons and holes in highly-strained silicon. In: npj Computational Materials, Vol. 10, no.1, p. 242 (2024). doi:10.1038/s41524-024-01425-0.
Trinquet, Victor ; Naccarato, Francesco ; Brunin, Guillaume ; Petretto, Guido ; Wirtz, Ludger ; Hautier, Geoffroy ; Rignanese, Gian-Marco. Second-harmonic generation tensors from high-throughput density-functional perturbation theory. In: Scientific Data, Vol. 11, no.1, p. 11:757 (2024). doi:10.1038/s41597-024-03590-9.
Hu, Meimin ; Liu, Jinjia ; Guo, Wenping ; Liu, Xiaotong ; Rignanese, Gian-Marco ; Yang, Tao. Size-Dependent Thermodynamic Stability of Copper Sulfide Nanoparticles. In: Chemistry of Materials, Vol. 36, no.15, p. 7108-7116 (2024). doi:10.1021/acs.chemmater.4c00817.
Colleu, Tanguy ; Fekete, Adam ; Gonze, Xavier ; Cloots, Alexandre ; Liégeois, Vincent ; Rignanese, Gian-Marco ; Henrard, Luc. Surface enhanced infrared absorption mechanism and modification of the plasmonic response. In: Journal of Physics: Photonics, Vol. 6, no.2, p. 025003 (2024). doi:10.1088/2515-7647/ad2529.
Yu, Haochen ; Giantomassi, Matteo ; Materzanini, Giuliana ; Wang, Junjie ; Rignanese, Gian-Marco. Systematic assessment of various universal machine‐learning interatomic potentials. In: Materials Genome Engineering Advances, Vol. 2, no.3, p. 1-12 (2024). doi:10.1002/mgea.58.
Roach, Lucien ; Rignanese, Gian-Marco ; Erriguible, Arnaud ; Aymonier, Cyril. Applications of machine learning in supercritical fluids research. In: The Journal of Supercritical Fluids, Vol. 202, no.-, p. 106051 (2023). doi:10.1016/j.supflu.2023.106051.
He, Jingyang ; Alaerts, Louis ; Wang, Yu ; Trinquet, Victor ; Yoshida, Suguru ; Yennawar, Hemant ; Sanni, Victor ; Claes, Romain ; Katzbaer, Rowan ; Krysko, Evan ; Sarker, Saugata ; Schaak, Raymond E. ; Rignanese, Gian-Marco ; Hautier, Geoffroy ; Mao, Zhiqiang ; Gopalan, Venkatraman. Computationally-driven discovery of second harmonic generation in EuBa3 (B3O6)3 through inversion symmetry breaking. In: Optical Materials Express, Vol. 13, no.12, p. 3416 (2023). doi:10.1364/ome.497727.
Cardia, Roberto ; Dardenne, Nicolas ; Mula, Guido ; Pinna, Elisa ; Rignanese, Gian-Marco ; Charlier, Jean-Christophe ; Cappellini, Giancarlo. First-Principles Investigation of the Optical Properties of Eumelanin Protomolecules. In: The Journal of Physical Chemistry A, Vol. 127, no.51, p. 10797-10806 (2023). doi:10.1021/acs.jpca.3c04898.
Broberg, Danny ; Bystrom, Kyle ; Srivastava, Shivani ; Dahliah, Diana ; Williamson, Benjamin A. D. ; Weston, Leigh ; Scanlon, David O. ; Rignanese, Gian-Marco ; Dwaraknath, Shyam ; Varley, Joel ; Persson, Kristin A. ; Asta, Mark ; Hautier, Geoffroy. High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications. In: npj Computational Materials, Vol. 9, no.1, p. - (2023). doi:10.1038/s41524-023-01015-6.
Cruz, Patrick James ; De Breuck, Pierre-Paul ; Rignanese, Gian-Marco ; Glinel, Karine ; Jonas, Alain M.. Influence of roughness and coating on the rebound of droplets on fabrics. In: Surfaces and Interfaces, Vol. 36, no.-, p. 102524 (2023). doi:10.1016/j.surfin.2022.102524.
Willis, Joe ; Claes, Romain ; Zhou, Qi ; Giantomassi, Matteo ; Rignanese, Gian-Marco ; Hautier, Geoffroy ; Scanlon, David O.. Limits to Hole Mobility and Doping in Copper Iodide. In: Chemistry of Materials, Vol. 35, no.21, p. 8995-9006 (2023). doi:10.1021/acs.chemmater.3c01628.
Wang, Zhiqi ; Gong, Yutong ; Evans, Matthew ; Yan, Yujing ; Wang, Shiyao ; Miao, Nanxi ; Zheng, Ruiheng ; Rignanese, Gian-Marco ; Wang, Junjie. Machine Learning-Accelerated Discovery of A2BC2 Ternary Electrides with Diverse Anionic Electron Densities. In: Journal of the American Chemical Society, Vol. 145, no.48, p. 26412-26424 (2023). doi:10.1021/jacs.3c10538.
He, Jingyang ; Guan, Yingdong ; Trinquet, Victor ; Brunin, Guillaume ; Wang, Ke ; Robinson, Robert ; Zu, Rui ; Yoshida, Suguru ; Lee, Seng Huat ; Wang, Yu ; Zhu, Yanglin ; Rignanese, Gian-Marco ; Mao, Zhiqiang ; Gopalan, Venkatraman. MgSiP2: An Infrared Nonlinear Optical Crystal with a Large Non‐Resonant Phase‐Matchable Second Harmonic Coefficient and High Laser Damage Threshold. In: Advanced Optical Materials, Vol. -, no.-, p. 2301060 (2023). doi:10.1002/adom.202301060.
Marazzi, Enrico ; Ghojavand, Ali ; Pirard, Jérémie ; Petretto, Guido ; Charlier, Jean-Christophe ; Rignanese, Gian-Marco. Modeling symmetric and defect-free carbon schwarzites into various zeolite templates. In: Carbon, Vol. 215, no.-, p. 118385 (2023). doi:10.1016/j.carbon.2023.118385.
Ghiringhelli, Luca M. ; Baldauf, Carsten ; Bereau, Tristan ; Brockhauser, Sandor ; Carbogno, Christian ; Chamanara, Javad ; Cozzini, Stefano ; Curtarolo, Stefano ; Draxl, Claudia ; Dwaraknath, Shyam ; Fekete, Ádám ; Kermode, James ; Koch, Christoph T. ; Kühbach, Markus ; Ladines, Alvin Noe ; Lambrix, Patrick ; Himmer, Maja-Olivia ; Levchenko, Sergey V. ; Oliveira, Micael ; Michalchuk, Adam ; Miller, Ronald E. ; Onat, Berk ; Pavone, Pasquale ; Pizzi, Giovanni ; Regler, Benjamin ; Rignanese, Gian-Marco ; Schaarschmidt, Jörg ; Scheidgen, Markus ; Schneidewind, Astrid ; Sheveleva, Tatyana ; Su, Chuanxun ; Usvyat, Denis ; Valsson, Omar ; Wöll, Christof ; Scheffler, Matthias. Shared metadata for data-centric materials science. In: Scientific Data, Vol. 10, no.1, p. - (2023). doi:10.1038/s41597-023-02501-8.
Feng, Shuang ; Yao, Yufang ; Charlier, Jean-Christophe ; Rignanese, Gian-Marco ; Wang, Junjie. h-MBenes (M/B = 1:1) as Promising Electrocatalysts for Nitrogen Reduction Reaction: A Theoretical Study. In: Chemistry of Materials, Vol. 35, no.21, p. 9019-9028 (2023). doi:10.1021/acs.chemmater.3c01656.
Liu, Xiaotong ; De Breuck, Pierre-Paul ; Wang, Linghui ; Rignanese, Gian-Marco. A simple denoising approach to exploit multi-fidelity data for machine learning materials properties. In: npj Computational Materials, Vol. 8, no.1, p. 233 (2022). doi:10.1038/s41524-022-00925-1.
De Breuck, Pierre-Paul ; Heymans, Grégoire ; Rignanese, Gian-Marco. Accurate experimental band gap predictions with multifidelity correction learning. In: Journal of Materials Informatics, Vol. 2, no.3, p. 10 (2022). doi:10.20517/jmi.2022.13.
Claes, Romain ; Brunin, Guillaume ; Giantomassi, Matteo ; Rignanese, Gian-Marco ; Hautier, Geoffroy. Assessing the quality of relaxation-time approximations with fully automated computations of phonon-limited mobilities. In: Physical Review B, Vol. 106, no.9, p. 094302 (2022). doi:10.1103/physrevb.106.094302.
George, Janine ; Petretto, Guido ; Naik, Aakash ; Esters, Marco ; Jackson, Adam J. ; Nelson, Ryky ; Dronskowski, Richard ; Rignanese, Gian-Marco ; Hautier, Geoffroy. Automated Bonding Analysis with Crystal Orbital Hamilton Populations. In: ChemPlusChem, Vol. -, no.-, p. e202200123 (2022). doi:10.1002/cplu.202200123.
Ramkumar, Sriram P. ; Petretto, Guido ; Chen, Wei ; Pereira Coutada Miranda, Henrique ; Gonze, Xavier ; Rignanese, Gian-Marco. First-principles investigation of CZTS Raman spectra. In: Physical Review Materials, Vol. 6, no.3, p. 035403 (2022). doi:10.1103/physrevmaterials.6.035403.
Chen, Wei ; Griffin, Sinéad M. ; Rignanese, Gian-Marco ; Hautier, Geoffroy. Nonunique fraction of Fock exchange for defects in two-dimensional materials. In: Physical Review B, Vol. 106, no.16, p. L161107 (2022). doi:10.1103/physrevb.106.l161107.
He, Jingyang ; Lee, Seng Huat ; Naccarato, Francesco ; Brunin, Guillaume ; Zu, Rui ; Wang, Yuanxi ; Miao, Leixin ; Wang, Huaiyu ; Alem, Nasim ; Hautier, Geoffroy ; Rignanese, Gian-Marco ; Mao, Zhiqiang ; Gopalan, Venkatraman. SnP2S6: A Promising Infrared Nonlinear Optical Crystal with Strong Nonresonant Second Harmonic Generation and Phase-Matchability. In: ACS Photonics, Vol. 9, no.5, p. 1724-1732 (2022). doi:10.1021/acsphotonics.2c00131.
Faceira, Brandon ; Teule-Gay, Lionel ; Rignanese, Gian-Marco ; Rougier, Aline. Toward the Prediction of Electrochromic Properties of WO3 Films: Combination of Experimental and Machine Learning Approaches. In: The Journal of Physical Chemistry Letters, Vol. 13, no.34, p. 8111-8115 (2022). doi:10.1021/acs.jpclett.2c02248.
Wan, Gang ; Freeland, John W. ; Kloppenburg, Jan ; Petretto, Guido ; 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 ; Hautier, Geoffroy ; Fong, Dillon D. ; Feng, Zhenxing ; Zhou, Hua ; Suntivich, Jin. Amorphization mechanism of SrIrO3 electrocatalyst: How oxygen redox initiates ionic diffusion and structural reorganization. In: Science Advances, Vol. 7, no.2, p. eabc7323 (2021). doi:10.1126/sciadv.abc7323.
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 ; Poncé, Samuel ; Rignanese, Gian-Marco ; 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. Common workflows for computing material properties using different quantum engines. In: npj Computational Materials, Vol. 7, no.136, p. 12 (2021). doi:10.1038/s41524-021-00594-6.
Perez, Christopher J. ; Wood, Maxwell ; Ricci, Francesco ; Yu, Guodong ; Vo, Trinh ; Bux, Sabah K. ; Hautier, Geoffroy ; Rignanese, Gian-Marco ; Snyder, G. Jeffrey ; Kauzlarich, Susan M.. Discovery of multivalley Fermi surface responsible for the high thermoelectric performance in Yb14MnSb11 and Yb14MgSb11. In: Science Advances, Vol. 7, no.4, p. eabe9439 (2021). doi:10.1126/sciadv.abe9439.
Posada Pérez, Sergio ; Hautier, Geoffroy ; Rignanese, Gian-Marco. Effect of Aqueous Electrolytes on LiCoO2 Surfaces: Role of Proton Adsorption on Oxygen Vacancy Formation. In: The Journal of Physical Chemistry C, Vol. 126, no.1, p. 110-119 (2021). doi:10.1021/acs.jpcc.1c09348.
Hensling, Felix V. E. ; Dahliah, Diana ; Dulal, Prabin ; Singleton, Patrick ; Sun, Jiaxin ; Schubert, Jürgen ; Paik, Hanjong ; Subedi, Indra ; Subedi, Biwas ; Rignanese, Gian-Marco ; Podraza, Nikolas J. ; Hautier, Geoffroy ; Schlom, Darrell G.. Epitaxial stannate pyrochlore thin films: Limitations of cation stoichiometry and electron doping. In: APL Materials, Vol. 9, no.5, p. 051113 (2021). doi:10.1063/5.0049334.
Markov, Maxim ; Alaerts, Louis ; Pereira Coutada Miranda, Henrique ; Petretto, Guido ; Chen, Wei ; George, Janine ; Bousquet, Eric ; Ghosez, Philippe ; Rignanese, Gian-Marco ; Hautier, Geoffroy. Ferroelectricity and multiferroicity in anti–Ruddlesden–Popper structures. In: Proceedings of the National Academy of Sciences, Vol. 118, no.17, p. e2026020118 (2021). doi:10.1073/pnas.2026020118.
Farris, Roberta ; Ricci, Francesco ; Casu, Giulio ; Dahliah, Diana ; Hautier, Geoffroy ; Rignanese, Gian-Marco ; Fiorentini, Vincenzo. Giant thermoelectric figure of merit in multivalley high-complexity-factor LaSO. In: Physical Review Materials, Vol. 5, no.12, p. 125406 (2021). doi:10.1103/physrevmaterials.5.125406.
Dahliah, Diana ; Brunin, Guillaume ; George, Janine ; Ha, Viet-Anh ; Rignanese, Gian-Marco ; Hautier, Geoffroy. High-throughput computational search for high carrier lifetime, defect-tolerant solar absorbers. In: Energy & Environmental Science, Vol. 14, no.9, p. 5057-5073 (2021). doi:10.1039/d1ee00801c.
Roisin, Nicolas ; Brunin, Guillaume ; Rignanese, Gian-Marco ; Flandre, Denis ; Raskin, Jean-Pierre. Indirect light absorption model for highly strained silicon infrared sensors. In: Journal of Applied Physics, Vol. 30, no.5, p. 30 (2021). doi:10.1063/5.0057350 (Accepté/Sous presse).
Posada Pérez, Sergio ; Rignanese, Gian-Marco ; Hautier, Geoffroy. 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. In: Chemistry of Materials, Vol. 33, no.17, p. 6942-6954 (2021). doi:10.1021/acs.chemmater.1c01887.
De Breuck, Pierre-Paul ; Hautier, Geoffroy ; Rignanese, Gian-Marco. Materials property prediction for limited datasets enabled by feature selection and joint learning with MODNet. In: npj Computational Materials, Vol. 7, no.1, p. 83- (2021). doi:10.1038/s41524-021-00552-2.
Andersen, Casper W. ; Armiento, Rickard ; Blokhin, Evgeny ; Conduit, Gareth J. ; Dwaraknath, Shyam ; Evans, Matthew ; Fekete, Adam ; Gopakumar, Abhijith ; Gražulis, Saulius ; Merkys, Andrius ; Mohamed, Fawzi ; Oses, Corey ; Pizzi, Giovanni ; Rignanese, Gian-Marco ; Scheidgen, Markus ; Talirz, Leopold ; Toher, Cormac ; Winston, Donald ; Aversa, Rossella ; Choudhary, Kamal ; Colinet, Pauline ; Curtarolo, Stefano ; Di Stefano, Davide ; Draxl, Claudia ; Er, Suleyman ; Esters, Marco ; Fornari, Marco ; Giantomassi, Matteo ; Govoni, Marco ; Hautier, Geoffroy ; Hegde, Vinay ; Horton, Matthew K. ; Huck, Patrick ; Huhs, Georg ; Hummelshøj, Jens ; Kariryaa, Ankit ; Kozinsky, Boris ; Kumbhar, Snehal ; Liu, Mohan ; Marzari, Nicola ; Morris, Andrew J. ; Mostofi, Arash A. ; Persson, Kristin A. ; Petretto, Guido ; Purcell, Thomas ; Ricci, Francesco ; Rose, Frisco ; Scheffler, Matthias ; Speckhard, Daniel ; Uhrin, Martin ; Vaitkus, Antanas ; Villars, Pierre ; Waroquiers, David ; Wolverton, Chris ; Wu, Michael ; Yang, Xiaoyu. OPTIMADE, an API for exchanging materials data. In: Scientific Data, Vol. 8, no.1, p. - (2021). doi:10.1038/s41597-021-00974-z.
Chen, Wei ; Dahliah, Diana ; Rignanese, Gian-Marco ; Hautier, Geoffroy. Origin of the low conversion efficiency in Cu2ZnSnS4 kesterite solar cells: the actual role of cation disorder. In: Energy & Environmental Science, Vol. -, no.-, p. - (2021). doi:10.1039/d1ee00260k.
Shukla, Sudhanshu ; Sood, Mohit ; Adeleye, Damilola ; Peedle, Sean ; Kusch, Gunnar ; Dahliah, Diana ; Melchiorre, Michele ; Rignanese, Gian-Marco ; Hautier, Geoffroy ; Oliver, Rachel ; Siebentritt, Susanne. Over 15% efficient wide-band-gap Cu(In,Ga)S2 solar cell: Suppressing bulk and interface recombination through composition engineering. In: Joule, (2021). doi:10.1016/j.joule.2021.05.004.
De Breuck, Pierre-Paul ; Evans, Matthew ; Rignanese, Gian-Marco. Robust model benchmarking and bias-imbalance in data-driven materials science: a case study on MODNet. In: Journal of Physics: Condensed Matter, Vol. 33, no.40, p. 404002 (2021). doi:10.1088/1361-648x/ac1280.
Nait Saada, Tamazouzt ; Pang, Liuqing ; Sravan Kumar, Kilaparthi ; H.B. Dourado, André ; D. Germano, Lucas ; D. Vicentini, Eduardo ; P.L. Batista, Ana ; G.S. de Oliveira-Filho, Antonio ; Dumeignil, Franck ; Paul, Sébastien ; Wojcieszak, Robert ; Melinte, Sorin ; Sandu, Georgiana ; Petretto, Guido ; Rignanese, Gian-Marco ; Henrique Braga, Adriano ; F. Rosado, Taissa ; Meziane, Dalila ; Boukherroub, Rabah ; I. Córdoba de Torresi, Susana ; G.M. da Silva, Anderson ; Szunerits, Sabine. The importance of the shape of Cu2O nanocrystals on plasmon-enhanced oxygen evolution reaction in alkaline media. In: Electrochimica Acta, Vol. 390, p. 138810 (2021). doi:10.1016/j.electacta.2021.138810.
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 ; Caliste, Damien ; Côté, Michel ; Denier, Jules ; Dreyer, Cyrus ; Ghosez, Philippe ; Giantomassi, Matteo ; Gillet, Yannick ; Gingras, Olivier ; Hamann, Donald R. ; Hautier, Geoffroy ; Jollet, François ; Jomard, Gérald ; Martin, Alexandre ; Pereira Coutada Miranda, Henrique ; Francesco Naccarato ; Petretto, Guido ; Pike, Nicholas A. ; Planes, Valentin ; Prokhorenko, Sergei ; Rangel, Tonatiuh ; Ricci, Fabio ; Rignanese, Gian-Marco ; Royo, Miquel ; Stengel, Massimiliano ; Torrent, Marc ; van Setten, Michiel ; Van Troeye, Benoit ; Verstraete, Matthieu J. ; Wiktor, Julia ; Zwanziger, Josef W. ; Gonze, Xavier. ABINIT: Overview and focus on selected capabilities. In: The Journal of Chemical Physics, Vol. 152, no.12, p. 124102 (2020). doi:10.1063/1.5144261.
Ha, Viet-anh ; Karasulu, Bora ; Maezono, Ryo ; Brunin, Guillaume ; Varley, Joel Basile ; Rignanese, Gian-Marco ; Monserrat, Bartomeu ; Hautier, Geoffroy. Boron phosphide as a p-type transparent conductor: Optical absorption and transport through electron-phonon coupling. In: Physical Review Materials, Vol. 4, no.6, p. 065401 (2020). doi:10.1103/physrevmaterials.4.065401.
Waroquiers, David ; George, Janine ; Horton, Matthew ; Schenk, Stephan ; Persson, Kristin A. ; Rignanese, Gian-Marco ; Gonze, Xavier ; Hautier, Geoffroy. ChemEnv: a fast and robust coordination environment identification tool. In: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 76, no.4, p. 683-695 (2020). doi:10.1107/s2052520620007994.
Dahliah, Diana ; Rignanese, Gian-Marco ; Hautier, Geoffroy. Defect compensation in the p-type transparent oxide Ba2BiTaO6. In: Journal of Materials Chemistry C, Vol. 8, p. 9352-9357 (2020). doi:10.1039/c9tc06919d.
Brunin, Guillaume ; Pereira Coutada Miranda, Henrique ; Giantomassi, Matteo ; Royo, Miquel ; Stengel, Massimiliano ; Verstraete, Matthieu J. ; Gonze, Xavier ; Rignanese, Gian-Marco ; Hautier, Geoffroy. Electron-Phonon beyond Fröhlich: Dynamical Quadrupoles in Polar and Covalent Solids. In: Physical Review Letters, Vol. 125, no.13, p. 136601 (2020). doi:10.1103/physrevlett.125.136601.
He, Lianhua ; Liu, Fang ; Li, Ju ; Rignanese, Gian-Marco ; Zhou, Aihui. First-principles investigation of monatomic gold wires under tension. In: Computational Materials Science, Vol. 171, no.-, p. 109226 (2020). doi:10.1016/j.commatsci.2019.109226.
Ricci, Francesco ; Dunn, Alexander ; Jain, Anubhav ; Rignanese, Gian-Marco ; Hautier, Geoffroy. Gapped metals as thermoelectric materials revealed by high-throughput screening. In: Journal of Materials Chemistry A, Vol. 8, no.34, p. 17579-17594 (2020). doi:10.1039/d0ta05197g.
Kumar, Vishank ; Di Stefano, Davide ; Rignanese, Gian-Marco ; Gonze, Xavier. Li diffusion in Si and LiSi: Nuclear quantum effects and anharmonicity. In: The Journal of Chemical Physics, Vol. 152, no.24, p. 244101 (2020). doi:10.1063/5.0007648.
Brunin, Guillaume ; Pereira Coutada Miranda, Henrique ; Giantomassi, Matteo ; Royo, Miquel ; Stengel, Massimiliano ; Verstraete, Matthieu J. ; Gonze, Xavier ; Rignanese, Gian-Marco ; Hautier, Geoffroy. Phonon-limited electron mobility in Si, GaAs, and GaP with exact treatment of dynamical quadrupoles. In: Physical Review B, Vol. 102, no.9, p. 094308 (2020). doi:10.1103/physrevb.102.094308.
Rangel, Tonatiuh ; Del Ben, Mauro ; Varsano, Daniele ; Antonius, Gabriel ; Bruneval, Fabien ; da Jornada, Felipe H. ; van Setten, Michiel ; Orhan, Okan K. ; O’Regan, David D. ; Canning, Andrew ; Ferretti, Andrea ; Marini, Andrea ; Rignanese, Gian-Marco ; Deslippe, Jack ; Louie, Steven G. ; Neaton, Jeffrey B.. Reproducibility in G0W0 calculations for solids. In: Computer Physics Communications, Vol. 255, no.-, p. 107242 (2020). doi:10.1016/j.cpc.2020.107242.
Liu, Xiaotong ; Zhang, Tianfu ; Yang, Tao ; Liu, Xiulei ; Song, Xin ; Yang, Yong ; Li, Ning ; Rignanese, Gian-Marco ; Li, Yongwang ; Wen, Xiaodong. Solving Chemistry Problems via an End-to-End Approach: A Proof of Concept. In: The Journal of Physical Chemistry A, Vol. 124, no.42, p. 8866-8873 (2020). doi:10.1021/acs.jpca.0c06319.
Gonze, Xavier ; Amadon, Bernard ; Antonius, Gabriel ; Arnardi, Frédéric ; Baguet, Lucas ; Beuken, Jean-Michel ; Bieder, Jordan ; Bottin, François ; Bouchet, Johann ; Bousquet, Eric ; Brouwer, Nils ; Bruneval, Fabien ; Brunin, Guillaume ; Cavignac, Théo ; Charraud, Jean-Baptiste ; Chen, Wei ; Côté, Michel ; Cottenier, Stefaan ; Denier, Jules ; Geneste, Grégory ; Ghosez, Philippe ; Giantomassi, Matteo ; GILLET, YANNICK ; Gingras, Olivier ; Hamann, Donald R. ; Hautier, Geoffroy ; He, Xu ; Helbig, Nicole ; Holzwarth, Natalie ; Jia, Yongchao ; Jollet, François ; Lafargue-Dit-Hauret, William ; Lejaeghere, Kurt ; Marques, Miguel A.L. ; Martin, Alexandre ; Martins, Cyril ; Pereira Coutada Miranda, Henrique ; Naccarato, Francesco ; Persson, Kristin ; Petretto, Guido ; Planes, Valentin ; Pouillon, Yann ; Prokhorenko, Sergei ; Ricci, Fabio ; Rignanese, Gian-Marco ; Romero, Aldo H. ; Schmitt, Michael Marcus ; Torrent, Marc ; van Setten, Michiel ; Van Troeye, Benoit ; Verstraete, Matthieu J. ; Zérah, Gilles ; Zwanziger, Josef W.. The Abinit project: Impact, environment and recent developments. In: Computer Physics Communications, Vol. 248, no.-, p. 107042 (2020). doi:10.1016/j.cpc.2019.107042.
George, Janine ; Waroquiers, David ; Di Stefano, Davide ; Petretto, Guido ; Rignanese, Gian-Marco ; Hautier, Geoffroy. The Limited Predictive Power of the Pauling Rules. In: Angewandte Chemie International Edition, Vol. 59, no.2-9, p. - (2020). doi:10.1002/anie.202000829.
Ha, Viet Anh ; Yu, Guodong ; Ricci, Francesco ; Dahliah, Diana ; van Setten, Michiel ; Giantomassi, Matteo ; Rignanese, Gian-Marco ; Hautier, Geoffroy. Computationally driven high-throughput identification of CaTe and Li3Sb as promising candidates for high-mobility p -type transparent conducting materials. In: Physical Review Materials, Vol. 3, no.3, p. 034601 (2019). doi:10.1103/physrevmaterials.3.034601.
Hadke, Shreyash ; Chen, Wei ; Tan, Joel Ming Rui ; Guc, Maxim ; Izquierdo-Roca, Victor ; Rignanese, Gian-Marco ; Hautier, Geoffroy ; Wong, Lydia Helena. Effect of Cd on cation redistribution and order-disorder transition in Cu2(Zn,Cd)SnS4. In: Journal of Materials Chemistry A, Vol. 7, no.47, p. 26927-26933 (2019). doi:10.1039/c9ta09572a.
Brunin, Guillaume ; Rignanese, Gian-Marco ; Hautier, Geoffroy. High-performance transparent conducting oxides through small-polaron transport. In: Physical Review Materials, Vol. 3, no.6, p. 064602 (2019). doi:10.1103/physrevmaterials.3.064602.
Chen, Wei ; George, Janine ; Varley, Joel B. ; Rignanese, Gian-Marco ; Hautier, Geoffroy. High-throughput computational discovery of In2Mn2O7 as a high Curie temperature ferromagnetic semiconductor for spintronics. In: npj Computational Materials, Vol. 5, no.1, p. - (2019). doi:10.1038/s41524-019-0208-x.
Kuo, Jimmy Jiahong ; Aydemir, Umut ; Pöhls, Jan-Hendrik ; Zhou, Fei ; Yu, Guodong ; Faghaninia, Alireza ; Ricci, Francesco ; White, Mary Anne ; Rignanese, Gian-Marco ; Hautier, Geoffroy ; Jain, Anubhav ; Snyder, G. Jeffrey. Origins of ultralow thermal conductivity in 1-2-1-4 quaternary selenides. In: Journal of Materials Chemistry A, Vol. 7, no.6, p. 2589-2596 (2019). doi:10.1039/c8ta09660k.
Prandini, Gianluca ; Rignanese, Gian-Marco ; Marzari, Nicola. Photorealistic modelling of metals from first principles. In: npj Computational Materials, Vol. 5, no.1, p. - (2019). doi:10.1038/s41524-019-0266-0.
Naccarato, Francesco ; Ricci, Francesco ; Suntivich, Jin ; Hautier, Geoffroy ; Wirtz, Ludger ; Rignanese, Gian-Marco. Searching for materials with high refractive index and wide band gap: A first-principles high-throughput study. In: Physical Review Materials, Vol. 3, no. 4, p. 044602 (2019). doi:10.1103/physrevmaterials.3.044602.
Brunin, Guillaume ; Ricci, Francesco ; Ha, Viet Anh ; Rignanese, Gian-Marco ; Hautier, Geoffroy. Transparent conducting materials discovery using high-throughput computing. In: npj Computational Materials, Vol. 5, no. 1 (2019). doi:10.1038/s41524-019-0200-5.