Gian-Marco Rignanese
SST/EPL Ecole polytechnique de Louvain (EPL)
SST/IMCN Institute of Condensed Matter and Nanosciences (IMCN)
SST/IMCN/MODL Modelling (MODL)
Professeur extraordinaire, Directeur de recherche FNRS
2025
Article de journal
He, Y., De Breuck, P.-P., Weng, H., Giantomassi, M., & Rignanese, G.-M. (2025). Machine learning on multiple topological materials datasets. npj Computational Materials, 11(1), 181. https://doi.org/10.1038/s41524-025-01687-2 (Original work published 2025)
Claes, R., Scanlon, D. O., Rignanese, G.-M., & Hautier, G. (2025). First-principles understanding of hole mobility and intrinsic transport mechanisms in Sn(II) oxides. Journal of Materials Chemistry C, 13(28), 14539-14551. https://doi.org/10.1039/d5tc01708d (Original work published 2025)
De Breuck, P.-P., Wang, H.-C., Rignanese, G.-M., Botti, S., & Marques, M. A. L. (2025). Generative AI for crystal structures: a review. npj Computational Materials, 11(1), 370. https://doi.org/10.1038/s41524-025-01881-2 (Original work published 2025)
Evans, M., Rignanese, G.-M., Elbert, D., & Kraus, P. (2025). Datatractor: Metadata, automation, and registries for extractor interoperability in the chemical and materials sciences. MRS Bulletin, 50(7), 838-845. https://doi.org/10.1557/s43577-025-00925-8 (Original work published 2025)
Gorsse, S., Lin, W.-C., Murakami, H., Rignanese, G.-M., & Yeh, A.-C. (2025). Advancing refractory high entropy alloy development with AI-predictive models for high temperature oxidation resistance. Scripta Materialia, 255, 116394. https://doi.org/10.1016/j.scriptamat.2024.116394 (Original work published 2025)
Ganose, A. M., Sahasrabuddhe, H., Asta, M., Beck, K., Biswas, T., Bonkowski, A., Bustamante, J., Chen, X., Chiang, Y., Chrzan, D. C., Clary, J., Cohen, O. A., Ertural, C., Gallant, M. C., George, J., Gerits, S., Goodall, R. E. A., Guha, R. D., Hautier, G., et al. (2025). Atomate2: modular workflows for materials science. Digital Discovery, 4(7), 1944-1973. https://doi.org/10.1039/d5dd00019j (Original work published 2025)
Cheng, X., Trinquet, V., Ding, B., Rignanese, G.-M., Gonze, X., & Deng, S. (2025). Second-Harmonic Generation Response in Nitridophosphates MP2N4(M = Ge, Sn, Pb) and the Role of Stereochemically Active Lone Pairs. Chemistry of Materials, 37(10), 3709-3719. https://doi.org/10.1021/acs.chemmater.5c00109 (Original work published 2025)
Verstraete, M. J., Abreu, J., Allemand, G. E., Amadon, B., Antonius, G., Azizi, M., Baguet, L., Barat, C., Bastogne, L., Béjaud, R., Beuken, J.-M., Bieder, J., Blanchet, A., Bottin, F., Bouchet, J., Bouquiaux, J., Bousquet, E., Boust, J., Brieuc, F., et al. (2025). Abinit 2025: New capabilities for the predictive modeling of solids and nanomaterials. Journal of Chemical Physics, 163(16). https://doi.org/10.1063/5.0288278 (Original work published 2025)
Claes, R., Poncé, S., Rignanese, G.-M., & Hautier, G. (2025). Phonon-limited electronic transport through first principles. Nature Reviews Physics, 7(2), 73-90. https://doi.org/10.1038/s42254-024-00795-0 (Original work published 2025)
Arredondo-López, A., Eiler, K., Quintana, A., Rius, G., Spasojevic, I., Salicio, A., Nicolenco, A., Lekka, M., García-Lecina, E., Brunin, G., Waroquiers, D., Rignanese, G.-M., Pellicer, E., Menéndez, E., & Sort, J. (2025). Composition-Dependent Voltage-Driven OFF-ON Switching of Ferromagnetism in Co–Ni Oxide Microdisks. ACS Applied Materials and Interfaces, 17(6), 9500-9513. https://doi.org/10.1021/acsami.4c15739 (Original work published 2025)
Prabhakar, R. R., Shukla, S., Li, H., Kim, R. S., Chen, W., Beaudelot, J., D’Haen, J., Santos, D. R., Vereecken, P. M., Rignanese, G.-M., Crumlin, E. J., Yano, J., Vermang, B., & Ager, J. W. (2025). Origin of photoelectrochemical CO2 reduction on bare Cu(In,Ga)S2 (CIGS) thin films in aqueous media without co-catalysts. EES Catalysis, 3(2), 327-336. https://doi.org/10.1039/d4ey00233d (Original work published 2025)
Trinquet, V., Evans, M., Hargreaves, C., De Breuck, P.-P., & Rignanese, G.-M. (2025). Optical materials discovery and design with federated databases and machine learning. Faraday Discussions, 256, 459-482. https://doi.org/10.1039/d4fd00092g (Original work published 2025)
Horton, M. K., Huck, P., Yang, R. X., Munro, J. M., Dwaraknath, S., Ganose, A. M., Kingsbury, R. S., Wen, M., Shen, J. X., Mathis, T. S., Kaplan, A. D., Berket, K., Riebesell, J., George, J., Rosen, A. S., Spotte-Smith, E. W. C., McDermott, M. J., Cohen, O. A., Dunn, A., et al. (2025). Accelerated data-driven materials science with the Materials Project. Nature Materials, 24(10), 1522-1532. https://doi.org/10.1038/s41563-025-02272-0 (Original work published 2025)
Trinquet, V., Evans, M., & Rignanese, G.-M. (2025). Accelerating the discovery of high-performance nonlinear optical materials using active learning and high-throughput screening. Journal of Materials Chemistry C, 13(35), 18197-18212. https://doi.org/10.1039/d5tc01335f (Original work published 2025)
Cloots, A., Colleu, T., Liégeois, V., Rignanese, G.-M., Henrard, L., & Gonze, X. (2025). Surface plasmon polaritons in multilayer jellium systems: Dispersion and spatial description. Physical Review B, 111(20). https://doi.org/10.1103/physrevb.111.205419 (Original work published 2025)
Marazzi, E., Poncé, S., Charlier, J.-C., & Rignanese, G.-M. (2025). Importance of Nonadiabatic Effects in Kohn Anomalies in 1D Metals. Physical Review Letters, 135(25). https://doi.org/10.1103/x69r-8fw1 (Original work published 2025)
2024
Article de journal
Hensling, F. V. E., Dahliah Diana, Smeaton, M. A., Shrestha, B., Show, V., Parzyck, C. T., Hennighausen, C., Kotsonis, G. N., Rignanese, G.-M., 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, G., & Schlom, D. G. (2024). Is Ba3In2O6a high-Tc superconductor? Journal of Physics: Condensed Matter, 36(31), 315602. https://doi.org/10.1088/1361-648x/ad42f3 (Original work published 2024)
Rosen, A. S., Gallant, M., George, J., Riebesell, J., Sahasrabuddhe, H., Shen, J.-X., Wen, M., Evans, M., Petretto, G., Waroquiers, D., Rignanese, G.-M., Persson, K. A., Jain, A., & Ganose, A. M. (2024). Jobflow: Computational Workflows Made Simple. Journal of Open Source Software, 9(93), 5995. https://doi.org/10.21105/joss.05995 (Original work published 2024)
MacEnulty, L., Giantomassi, M., Amadon, B., Rignanese, G.-M., & O’Regan, D. D. (2024). Facilities and practices for linear response Hubbard parameters U and J in Abinit. Electronic Structure, 6(3), 37003. https://doi.org/10.1088/2516-1075/ad610f (Original work published 2024)
Soto, E., Lee, S. J., Porter, A. P., Viswanathan, G., Akopov, G., Hewage, N., Wu, K., Trinquet, V., Brunin, G., Hautier, G., Rignanese, G.-M., Rossini, A. J., & Kovnir, K. (2024). FeSi4P4 and CoSi3P3: Hidden Gems of Ternary Tetrel Pnictides with Outstanding Nonlinear Optical Properties. Chemistry of Materials, 36, 8854. https://doi.org/10.1021/acs.chemmater.4c01688 (Original work published 2024)
Hu, M., Liu, J., Guo, W., Liu, X., Rignanese, G.-M., & Yang, T. (2024). Size-Dependent Thermodynamic Stability of Copper Sulfide Nanoparticles. Chemistry of Materials, 36(15), 7108-7116. https://doi.org/10.1021/acs.chemmater.4c00817 (Original work published 2024)
Yu, H., Giantomassi, M., Materzanini, G., Wang, J., & Rignanese, G.-M. (2024). Systematic assessment of various universal machine‐learning interatomic potentials. Materials Genome Engineering Advances, 2(3), 1-12. https://doi.org/10.1002/mgea.58 (Original work published 2024)
de Paz‐Castany, R., Eiler, K., Nicolenco, A., Lekka, M., García‐Lecina, E., Brunin, G., Rignanese, G.-M., Waroquiers, D., Collet, T., Hubin, A., & Pellicer, E. (2024). Hydrogen Evolution Reaction of Electrodeposited Ni‐W Films in Acidic Medium and Performance Optimization Using Machine Learning. ChemSusChem, e202400444. https://doi.org/10.1002/cssc.202400444 (Original work published 2024)
Yuan, Z., Dahliah, D., Hasan, M. R., Kassa, G., Pike, A., Quadir, S., Claes, R., Chandler, C., Xiong, Y., Kyveryga, V., Yox, P., Rignanese, G.-M., Dabo, I., Zakutayev, A., Fenning, D. P., Reid, O. G., Bauers, S., Liu, J., Kovnir, K., & Hautier, G. (2024). Discovery of the Zintl-phosphide BaCd2P2 as a long carrier lifetime and stable solar absorber. JOULE, 8(5), 1412-1429. https://doi.org/10.1016/j.joule.2024.02.017 (Original work published 2024)
Trinquet, V., Naccarato, F., Brunin, G., Petretto, G., Wirtz, L., Hautier, G., & Rignanese, G.-M. (2024). Second-harmonic generation tensors from high-throughput density-functional perturbation theory. Scientific Data, 11(1), 11:757. https://doi.org/10.1038/s41597-024-03590-9 (Original work published 2024)
Thomas, J. C., Chen, W., Xiong, Y., Barker, B. A., Zhou, J., Chen, W., Rossi, A., Kelly, N., Yu, Z., Zhou, D., Kumari, S., Barnard, E. S., Robinson, J. A., Terrones, M., Schwartzberg, A., Ogletree, D. F., Rotenberg, E., Noack, M. M., Griffin, S., et al. (2024). A substitutional quantum defect in WS2 discovered by high-throughput computational screening and fabricated by site-selective STM manipulation. Nature Communications, 15(1). https://doi.org/10.1038/s41467-024-47876-3 (Original work published 2024)
Chen, W., Rignanese, G.-M., Liu, J., & Hautier, G. (2024). Native point defects in HgCdTe infrared detector material: Identifying deep centers from first principles. Journal of Applied Physics, 135(11), 114502. https://doi.org/10.1063/5.0187006 (Original work published 2024)
Roisin, N., Brunin, G., Rignanese, G.-M., Flandre, D., Raskin, J.-P., & Poncé, S. (2024). Phonon-limited mobility for electrons and holes in highly-strained silicon. npj Computational Materials, 10(1), 242. https://doi.org/10.1038/s41524-024-01425-0 (Original work published 2024)
Coffigniez, M., De Breuck, P.-P., Choisez, L., Marteleur, M., van Setten, M., Petretto, G., Rignanese, G.-M., & Jacques, P. (2024). Combination of ab initio descriptors and machine learning approach for the prediction of the plasticity mechanisms in β-metastable Ti alloys. Materials & Design, 239, 112801. https://doi.org/10.1016/j.matdes.2024.112801 (Original work published 2024)
Evans, M., Bergsma, J., Merkys, A., Andersen, C. W., Andersson, O. B., Beltrán, D., Blokhin, E., Boland, T. M., Castañeda Balderas, R., Choudhary, K., Díaz Díaz, A., Domínguez García, R., Eckert, H., Eimre, K., Fuentes Montero, M. E., Krajewski, A. M., Mortensen, J. J., Nápoles Duarte, J. M., Pietryga, J., et al. (2024). Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange. Digital Discovery, 3(8), 1509-1533. https://doi.org/10.1039/d4dd00039k (Original work published 2024)
Yuan, Z., Dahliah, D., Claes, R., Pike, A., Fenning, D. P., Rignanese, G.-M., & Hautier, G. (2024). Assessing Carrier Mobility, Dopability, and Defect Tolerance in the Chalcogenide Perovskite BaZrS3. PRX Energy, 3(3), 33008. https://doi.org/10.1103/PRXEnergy.3.033008 (Original work published 2024)
Ma, X., Liu, C., Materzanini, G., Rignanese, G.-M., & Ren, W. (2024). Ferroelectricity, triple-well potential, and negative piezoelectricity in the antiperovskite γ-Ag3SI. Physical Review B, 110(18), 184109. https://doi.org/10.1103/PhysRevB.110.184109 (Original work published 2024)
Colleu, T., Fekete, A., Gonze, X., Cloots, A., Liégeois, V., Rignanese, G.-M., & Henrard, L. (2024). Surface enhanced infrared absorption mechanism and modification of the plasmonic response. Journal of Physics: Photonics, 6(2), 25003. https://doi.org/10.1088/2515-7647/ad2529 (Original work published 2024)
Wang, Z., Su, J., Feng, D., Yao, Y., Yan, Y., Cui, Y., Rignanese, G.-M., Hosono, H., & Wang, J. (2024). Discovery of Bimetallic Hexagonal MBene Mo2ErB3T2.5 (T = O, F, and Cl). Small, 2407100, 2407100. https://doi.org/10.1002/smll.202407100 (Original work published 2024)
Hazra, S., Schwaigert, T., Ross, A., Lu, H., Saha, U., Trinquet, V., Akkopru‐Akgun, B., Gregory, B. Z., Mangu, A., Sarker, S., Kuznetsova, T., Sarker, S., Li, X., Barone, M. R., Xu, X., Freeland, J. W., Engel‐Herbert, R., Lindenberg, A. M., Singer, A., et al. (2024). Colossal Strain Tuning of Ferroelectric Transitions in KNbO3 Thin Films. Advanced Materials, 36(52), 2408664. https://doi.org/10.1002/adma.202408664 (Original work published 2024)
Bosoni, E., Beal, L., Bercx, M., Blaha, P., Blügel, S., Bröder, J., Callsen, M., Cottenier, S., Degomme, A., Dikan, V., Eimre, K., Flage-Larsen, E., Fornari, M., Garcia, A., Genovese, L., Giantomassi, M., Huber, S. P., Janssen, H., Kastlunger, G., et al. (2024). How to verify the precision of density-functional-theory implementations via reproducible and universal workflows. Nature Reviews Physics, 6(1), 45-58. https://doi.org/10.1038/s42254-023-00655-3 (Original work published 2023)
2023
Article de journal
Roach, L., Rignanese, G.-M., Erriguible, A., & Aymonier, C. (2023). Applications of machine learning in supercritical fluids research. The Journal of Supercritical Fluids, 202, 106051. https://doi.org/10.1016/j.supflu.2023.106051 (Original work published 2023)
Cardia, R., Dardenne, N., Mula, G., Pinna, E., Rignanese, G.-M., Charlier, J.-C., & Cappellini, G. (2023). First-Principles Investigation of the Optical Properties of Eumelanin Protomolecules. The Journal of Physical Chemistry A, 127(51), 10797-10806. https://doi.org/10.1021/acs.jpca.3c04898 (Original work published 2023)
Ghiringhelli, L. M., Baldauf, C., Bereau, T., Brockhauser, S., Carbogno, C., Chamanara, J., Cozzini, S., Curtarolo, S., Draxl, C., Dwaraknath, S., Fekete, Á., Kermode, J., Koch, C. T., Kühbach, M., Ladines, A. N., Lambrix, P., Himmer, M.-O., Levchenko, S. V., Oliveira, M., et al. (2023). Shared metadata for data-centric materials science. Scientific Data, 10(1). https://doi.org/10.1038/s41597-023-02501-8 (Original work published 2023)
Willis, J., Claes, R., Zhou, Q., Giantomassi, M., Rignanese, G.-M., Hautier, G., & Scanlon, D. O. (2023). Limits to Hole Mobility and Doping in Copper Iodide. Chemistry of Materials, 35(21), 8995-9006. https://doi.org/10.1021/acs.chemmater.3c01628 (Original work published 2023)
Marazzi, E., Ghojavand, A., Pirard, J., Petretto, G., Charlier, J.-C., & Rignanese, G.-M. (2023). Modeling symmetric and defect-free carbon schwarzites into various zeolite templates. Carbon, 215, 118385. https://doi.org/10.1016/j.carbon.2023.118385 (Original work published 2023)
Broberg, D., Bystrom, K., Srivastava, S., Dahliah, D., Williamson, B. A. D., Weston, L., Scanlon, D. O., Rignanese, G.-M., Dwaraknath, S., Varley, J., Persson, K. A., Asta, M., & Hautier, G. (2023). High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications. npj Computational Materials, 9(1). https://doi.org/10.1038/s41524-023-01015-6 (Original work published 2023)
He, J., Alaerts, L., Wang, Y., Trinquet, V., Yoshida, S., Yennawar, H., Sanni, V., Claes, R., Katzbaer, R., Krysko, E., Sarker, S., Schaak, R. E., Rignanese, G.-M., Hautier, G., Mao, Z., & Gopalan, V. (2023). Computationally-driven discovery of second harmonic generation in EuBa3 (B3O6)3 through inversion symmetry breaking. Optical Materials Express, 13(12), 3416. https://doi.org/10.1364/ome.497727 (Original work published 2023)
Cruz, P. J., De Breuck, P.-P., Rignanese, G.-M., Glinel, K., & Jonas, A. (2023). Influence of roughness and coating on the rebound of droplets on fabrics. Surfaces and Interfaces, 36, 102524. https://doi.org/10.1016/j.surfin.2022.102524 (Original work published 2023)
Feng, S., Yao, Y., Charlier, J.-C., Rignanese, G.-M., & Wang, J. (2023). h-MBenes (M/B = 1:1) as Promising Electrocatalysts for Nitrogen Reduction Reaction: A Theoretical Study. Chemistry of Materials, 35(21), 9019-9028. https://doi.org/10.1021/acs.chemmater.3c01656 (Original work published 2023)
Wang, Z., Gong, Y., Evans, M., Yan, Y., Wang, S., Miao, N., Zheng, R., Rignanese, G.-M., & Wang, J. (2023). Machine Learning-Accelerated Discovery of A2BC2 Ternary Electrides with Diverse Anionic Electron Densities. Journal of the American chemical society, 145(48), 26412-26424. https://doi.org/10.1021/jacs.3c10538 (Original work published 2023)
He, J., Guan, Y., Trinquet, V., Brunin, G., Wang, K., Robinson, R., Zu, R., Yoshida, S., Lee, S. H., Wang, Y., Zhu, Y., Rignanese, G.-M., Mao, Z., & Gopalan, V. (2023). MgSiP2: An Infrared Nonlinear Optical Crystal with a Large Non‐Resonant Phase‐Matchable Second Harmonic Coefficient and High Laser Damage Threshold. Advanced Optical Materials, 2301060. https://doi.org/10.1002/adom.202301060 (Original work published 2023)
2022
Article de journal
Faceira, B., Teule-Gay, L., Rignanese, G.-M., & Rougier, A. (2022). Toward the Prediction of Electrochromic Properties of WO<sub>3</sub> Films: Combination of Experimental and Machine Learning Approaches. Journal of Physical Chemistry Letters, 13(34), 8111-8115. https://doi.org/10.1021/acs.jpclett.2c02248 (Original work published 2022)
De Breuck, P.-P., Heymans, G., & Rignanese, G.-M. (2022). Accurate experimental band gap predictions with multifidelity correction learning. Journal of Materials Informatics, 2(3), 10. https://doi.org/10.20517/jmi.2022.13 (Original work published 2022)
George, J., Petretto, G., Naik, A., Esters, M., Jackson, A. J., Nelson, R., Dronskowski, R., Rignanese, G.-M., & Hautier, G. (2022). Automated Bonding Analysis with Crystal Orbital Hamilton Populations. ChemPlusChem, e202200123. https://doi.org/10.1002/cplu.202200123 (Original work published 2022)
Chen, W., Griffin, S. M., Rignanese, G.-M., & Hautier, G. (2022). Nonunique fraction of Fock exchange for defects in two-dimensional materials. Physical Review B, 106(16), L161107. https://doi.org/10.1103/physrevb.106.l161107 (Original work published 2022)
He, J., Lee, S. H., Naccarato, F., Brunin, G., Zu, R., Wang, Y., Miao, L., Wang, H., Alem, N., Hautier, G., Rignanese, G.-M., Mao, Z., & Gopalan, V. (2022). SnP2S6: A Promising Infrared Nonlinear Optical Crystal with Strong Nonresonant Second Harmonic Generation and Phase-Matchability. ACS Photonics, 9(5), 1724-1732. https://doi.org/10.1021/acsphotonics.2c00131 (Original work published 2022)
Ramkumar, S. P., Petretto, G., Chen, W., Pereira Coutada Miranda, H., Gonze, X., & Rignanese, G.-M. (2022). First-principles investigation of CZTS Raman spectra. Physical Review Materials, 6(3), 35403. https://doi.org/10.1103/physrevmaterials.6.035403 (Original work published 2022)
Claes, R., Brunin, G., Giantomassi, M., Rignanese, G.-M., & Hautier, G. (2022). Assessing the quality of relaxation-time approximations with fully automated computations of phonon-limited mobilities. Physical Review B, 106(9), 94302. https://doi.org/10.1103/physrevb.106.094302 (Original work published 2022)
Liu, X., De Breuck, P.-P., Wang, L., & Rignanese, G.-M. (2022). A simple denoising approach to exploit multi-fidelity data for machine learning materials properties. npj Computational Materials, 8(1), 233. https://doi.org/10.1038/s41524-022-00925-1 (Original work published 2022)
2021
Article de journal
De Breuck, P.-P., Hautier, G., & Rignanese, G.-M. (2021). Materials property prediction for limited datasets enabled by feature selection and joint learning with MODNet. npj Computational Materials, 7(1), 83-. https://doi.org/10.1038/s41524-021-00552-2 (Original work published 2021)
Chen, W., Dahliah, D., Rignanese, G.-M., & Hautier, G. (2021). Origin of the low conversion efficiency in Cu2ZnSnS4 kesterite solar cells: the actual role of cation disorder. Energy & Environmental Science. Published. https://doi.org/10.1039/d1ee00260k (Original work published 2021)
Dahliah, D., Brunin, G., George, J., Ha, V.-A., Rignanese, G.-M., & Hautier, G. (2021). High-throughput computational search for high carrier lifetime, defect-tolerant solar absorbers. Energy & Environmental Science, 14(9), 5057-5073. https://doi.org/10.1039/d1ee00801c (Original work published 2021)
Hensling, F. V. E., Dahliah, D., Dulal, P., Singleton, P., Sun, J., Schubert, J., Paik, H., Subedi, I., Subedi, B., Rignanese, G.-M., Podraza, N. J., Hautier, G., & Schlom, D. G. (2021). Epitaxial stannate pyrochlore thin films: Limitations of cation stoichiometry and electron doping. APL Materials, 9(5), 51113. https://doi.org/10.1063/5.0049334 (Original work published 2021)
Markov, M., Alaerts, L., Pereira Coutada Miranda, H., Petretto, G., Chen, W., George, J., Bousquet, E., Ghosez, P., Rignanese, G.-M., & Hautier, G. (2021). Ferroelectricity and multiferroicity in anti–Ruddlesden–Popper structures. Proceedings of the National Academy of Sciences, 118(17), e2026020118. https://doi.org/10.1073/pnas.2026020118 (Original work published 2021)
Wan, G., Freeland, J. W., Kloppenburg, J., Petretto, G., Nelson, J. N., Kuo, D.-Y., Sun, C.-J., Wen, J., Diulus, J. T., Herman, G. S., Dong, Y., Kou, R., Sun, J., Chen, S., Shen, K. M., Schlom, D. G., Rignanese, G.-M., Hautier, G., Fong, D. D., et al. (2021). Amorphization mechanism of SrIrO3 electrocatalyst: How oxygen redox initiates ionic diffusion and structural reorganization. Science advances, 7(2), eabc7323. https://doi.org/10.1126/sciadv.abc7323 (Original work published 2021)
De Breuck, P.-P., Evans, M., & Rignanese, G.-M. (2021). Robust model benchmarking and bias-imbalance in data-driven materials science: a case study on MODNet. Journal of Physics: Condensed Matter, 33(40), 404002. https://doi.org/10.1088/1361-648x/ac1280 (Original work published 2021)
Posada Pérez, S., Rignanese, G.-M., & Hautier, G. (2021). 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. Chemistry of Materials, 33(17), 6942-6954. https://doi.org/10.1021/acs.chemmater.1c01887 (Original work published 2021)
Farris, R., Ricci, F., Casu, G., Dahliah, D., Hautier, G., Rignanese, G.-M., & Fiorentini, V. (2021). Giant thermoelectric figure of merit in multivalley high-complexity-factor LaSO. Physical Review Materials, 5(12), 125406. https://doi.org/10.1103/physrevmaterials.5.125406 (Original work published 2021)
Huber, S. P., Bosoni, E., Bercx, M., Bröder, J., Degomme, A., Dikan, V., Eimre, K., Flage-Larsen, E., Garcia, A., Genovese, L., Gresch, D., Johnston, C., Petretto, G., Poncé, S., Rignanese, G.-M., Sewell, C. J., Smit, B., Tseplyaev, V., Uhrin, M., et al. (2021). Common workflows for computing material properties using different quantum engines. npj Computational Materials, 7(136), 12. https://doi.org/10.1038/s41524-021-00594-6 (Original work published 2021)
Perez, C. J., Wood, M., Ricci, F., Yu, G., Vo, T., Bux, S. K., Hautier, G., Rignanese, G.-M., Snyder, G. J., & Kauzlarich, S. M. (2021). Discovery of multivalley Fermi surface responsible for the high thermoelectric performance in Yb14MnSb11 and Yb14MgSb11. Science advances, 7(4), eabe9439. https://doi.org/10.1126/sciadv.abe9439 (Original work published 2021)
Andersen, C. W., Armiento, R., Blokhin, E., Conduit, G. J., Dwaraknath, S., Evans, M., Fekete, A., Gopakumar, A., Gražulis, S., Merkys, A., Mohamed, F., Oses, C., Pizzi, G., Rignanese, G.-M., Scheidgen, M., Talirz, L., Toher, C., Winston, D., Aversa, R., et al. (2021). OPTIMADE, an API for exchanging materials data. Scientific Data, 8(1). https://doi.org/10.1038/s41597-021-00974-z (Original work published 2021)
Posada Pérez, S., Hautier, G., & Rignanese, G.-M. (2021). Effect of Aqueous Electrolytes on LiCoO2 Surfaces: Role of Proton Adsorption on Oxygen Vacancy Formation. The Journal of Physical Chemistry C, 126(1), 110-119. https://doi.org/10.1021/acs.jpcc.1c09348 (Original work published 2021)
Roisin, N., Brunin, G., Rignanese, G.-M., Flandre, D., & Raskin, J.-P. (2021). Indirect light absorption model for highly strained silicon infrared sensors. Journal of Applied Physics, 30(5), 30. https://doi.org/10.1063/5.0057350 (Original work published 2021)
Nait Saada, T., Pang, L., Sravan Kumar, K., H.B. Dourado, A., D. Germano, L., D. Vicentini, E., P.L. Batista, A., G.S. de Oliveira-Filho, A., Dumeignil, F., Paul, S., Wojcieszak, R., Melinte, S., Sandu, G., Petretto, G., Rignanese, G.-M., Henrique Braga, A., F. Rosado, T., Meziane, D., Boukherroub, R., et al. (2021). The importance of the shape of Cu2O nanocrystals on plasmon-enhanced oxygen evolution reaction in alkaline media. Electrochimica Acta, 390, 138810. https://doi.org/10.1016/j.electacta.2021.138810 (Original work published 2021)
Shukla, S., Sood, M., Adeleye, D., Peedle, S., Kusch, G., Dahliah, D., Melchiorre, M., Rignanese, G.-M., Hautier, G., Oliver, R., & Siebentritt, S. (2021). Over 15% efficient wide-band-gap Cu(In,Ga)S2 solar cell: Suppressing bulk and interface recombination through composition engineering. JOULE. Published. https://doi.org/10.1016/j.joule.2021.05.004 (Original work published 2021)
2020
Article de journal
Brunin, G., Pereira Coutada Miranda, H., Giantomassi, M., Royo, M., Stengel, M., Verstraete, M. J., Gonze, X., Rignanese, G.-M., & Hautier, G. (2020). Electron-Phonon beyond Fröhlich: Dynamical Quadrupoles in Polar and Covalent Solids. Physical Review Letters, 125(13), 136601. https://doi.org/10.1103/physrevlett.125.136601 (Original work published 2020)
Ricci, F., Dunn, A., Jain, A., Rignanese, G.-M., & Hautier, G. (2020). Gapped metals as thermoelectric materials revealed by high-throughput screening. Journal of Materials Chemistry A, 8(34), 17579-17594. https://doi.org/10.1039/d0ta05197g (Original work published 2020)
Dahliah, D., Rignanese, G.-M., & Hautier, G. (2020). Defect compensation in the p-type transparent oxide Ba2BiTaO6. Journal of Materials Chemistry C, 8, 9352-9357. https://doi.org/10.1039/c9tc06919d (Original work published 2020)
Kumar, V., Di Stefano, D., Rignanese, G.-M., & Gonze, X. (2020). Li diffusion in Si and LiSi: Nuclear quantum effects and anharmonicity. Journal of Chemical Physics, 152(24), 244101. https://doi.org/10.1063/5.0007648 (Original work published 2020)
Rangel, T., Del Ben, M., Varsano, D., Antonius, G., Bruneval, F., da Jornada, F. H., van Setten, M., Orhan, O. K., O’Regan, D. D., Canning, A., Ferretti, A., Marini, A., Rignanese, G.-M., Deslippe, J., Louie, S. G., & Neaton, J. B. (2020). Reproducibility in G0W0 calculations for solids. Computer Physics Communications, 255, 107242. https://doi.org/10.1016/j.cpc.2020.107242 (Original work published 2020)
Gonze, X., Amadon, B., Antonius, G., Arnardi, F., Baguet, L., Beuken, J.-M., Bieder, J., Bottin, F., Bouchet, J., Bousquet, E., Brouwer, N., Bruneval, F., Brunin, G., Cavignac, T., Charraud, J.-B., Chen, W., Côté, M., Cottenier, S., Denier, J., et al. (2020). The Abinit project: Impact, environment and recent developments. Computer Physics Communications, 248, 107042. https://doi.org/10.1016/j.cpc.2019.107042 (Original work published 2020)
George, J., Waroquiers, D., Di Stefano, D., Petretto, G., Rignanese, G.-M., & Hautier, G. (2020). The Limited Predictive Power of the Pauling Rules. Angewandte Chemie (International Edition), 59(2-9). https://doi.org/10.1002/anie.202000829 (Original work published 2020)
Romero, A. H., Allan, D. C., Amadon, B., Antonius, G., Applencourt, T., Baguet, L., Bieder, J., Bottin, F., Bouchet, J., Bousquet, E., Bruneval, F., Brunin, G., Caliste, D., Côté, M., Denier, J., Dreyer, C., Ghosez, P., Giantomassi, M., Gillet, Y., et al. (2020). ABINIT: Overview and focus on selected capabilities. Journal of Chemical Physics, 152(12), 124102. https://doi.org/10.1063/1.5144261 (Original work published 2020)
Brunin, G., Pereira Coutada Miranda, H., Giantomassi, M., Royo, M., Stengel, M., Verstraete, M. J., Gonze, X., Rignanese, G.-M., & Hautier, G. (2020). Phonon-limited electron mobility in Si, GaAs, and GaP with exact treatment of dynamical quadrupoles. Physical Review B, 102(9), 94308. https://doi.org/10.1103/physrevb.102.094308 (Original work published 2020)
Liu, X., Zhang, T., Yang, T., Liu, X., Song, X., Yang, Y., Li, N., Rignanese, G.-M., Li, Y., & Wen, X. (2020). Solving Chemistry Problems via an End-to-End Approach: A Proof of Concept. The Journal of Physical Chemistry A, 124(42), 8866-8873. https://doi.org/10.1021/acs.jpca.0c06319 (Original work published 2020)
Waroquiers, D., George, J., Horton, M., Schenk, S., Persson, K. A., Rignanese, G.-M., Gonze, X., & Hautier, G. (2020). ChemEnv: a fast and robust coordination environment identification tool. Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 76(4), 683-695. https://doi.org/10.1107/s2052520620007994 (Original work published 2020)
Ha, V.-a., Karasulu, B., Maezono, R., Brunin, G., Varley, J. B., Rignanese, G.-M., Monserrat, B., & Hautier, G. (2020). Boron phosphide as a p-type transparent conductor: Optical absorption and transport through electron-phonon coupling. Physical Review Materials, 4(6), 65401. https://doi.org/10.1103/physrevmaterials.4.065401 (Original work published 2020)
He, L., Liu, F., Li, J., Rignanese, G.-M., & Zhou, A. (2020). First-principles investigation of monatomic gold wires under tension. Computational Materials Science, 171, 109226. https://doi.org/10.1016/j.commatsci.2019.109226 (Original work published 2020)
2019
Article de journal
Naccarato, F., Ricci, F., Suntivich, J., Hautier, G., Wirtz, L., & Rignanese, G.-M. (2019). Searching for materials with high refractive index and wide band gap: A first-principles high-throughput study. Physical Review Materials, 3(4), 44602. https://doi.org/10.1103/physrevmaterials.3.044602 (Original work published 2019)
Prandini, G., Rignanese, G.-M., & Marzari, N. (2019). Photorealistic modelling of metals from first principles. npj Computational Materials, 5(1). https://doi.org/10.1038/s41524-019-0266-0 (Original work published 2019)
Brunin, G., Rignanese, G.-M., & Hautier, G. (2019). High-performance transparent conducting oxides through small-polaron transport. Physical Review Materials, 3(6), 64602. https://doi.org/10.1103/physrevmaterials.3.064602 (Original work published 2019)
Brunin, G., Ricci, F., Ha, V. A., Rignanese, G.-M., & Hautier, G. (2019). Transparent conducting materials discovery using high-throughput computing. npj Computational Materials, 5(1). https://doi.org/10.1038/s41524-019-0200-5 (Original work published 2019)
Kuo, J. J., Aydemir, U., Pöhls, J.-H., Zhou, F., Yu, G., Faghaninia, A., Ricci, F., White, M. A., Rignanese, G.-M., Hautier, G., Jain, A., & Snyder, G. J. (2019). Origins of ultralow thermal conductivity in 1-2-1-4 quaternary selenides. Journal of Materials Chemistry A, 7(6), 2589-2596. https://doi.org/10.1039/c8ta09660k (Original work published 2019)
Hadke, S., Chen, W., Tan, J. M. R., Guc, M., Izquierdo-Roca, V., Rignanese, G.-M., Hautier, G., & Wong, L. H. (2019). Effect of Cd on cation redistribution and order-disorder transition in Cu2(Zn,Cd)SnS4. Journal of Materials Chemistry A, 7(47), 26927-26933. https://doi.org/10.1039/c9ta09572a (Original work published 2019)
Chen, W., George, J., Varley, J. B., Rignanese, G.-M., & Hautier, G. (2019). High-throughput computational discovery of In2Mn2O7 as a high Curie temperature ferromagnetic semiconductor for spintronics. npj Computational Materials, 5(1). https://doi.org/10.1038/s41524-019-0208-x (Original work published 2019)
Ha, V. A., Yu, G., Ricci, F., Dahliah, D., van Setten, M., Giantomassi, M., Rignanese, G.-M., & Hautier, G. (2019). Computationally driven high-throughput identification of CaTe and Li3Sb as promising candidates for high-mobility p -type transparent conducting materials. Physical Review Materials, 3(3), 34601. https://doi.org/10.1103/physrevmaterials.3.034601 (Original work published 2019)