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2026
T. Cavignac, J. Schmidt, P. De Breuck et al. AI-driven expansion and application of the Alexandria database. Journal of Physics: Materials, 9, 025014, (2026)
P. Pires, T. Bispo Da Silva, K. Gao et al. Machine learning driven exploration of hydride superconductors at ambient pressure. Computational Materials Today, 10, 100052, (2026)
T. Hagger, M. Hassanzadeh, A. Urbonavicius et al. Cathodoluminescence analysis of defects and grain boundaries in Zn3P2 thin films grown on graphene by MOVPE and MBE. arXiv:2605.23357, 1, xx, (2026)
A. Aouina, N. Tancogne-Dejean, S. Botti. Functional and density-driven errors in density functional theory: quantum Monte Carlo benchmarks for solids. arXiv:2605.14745, 1, xx, (2026)
T. Bispo Da Silva, H. Wang, T. F. T. Cerqueira et al. High-throughput study of electrical conductivity in ordered metals. arXiv:2605.22167, 1, xx, (2026)
N. Kawashima, S. Botti. Intrinsic point defects and Frenkel pair formation in photovoltaic absorber Zn₃P₂: Regulating p-type conductivity through growth and annealing conditions. arXiv:2605.23479, 1, xx, (2026)
M. Keller, H. Wang, F. Bechstedt et al. Optical selection rules in hexagonal Ge polytypes and their lifting by symmetry perturbation. arXiv:2605.10709, 1, xx, (2026)
N. Kawashima, T. Rölle, T. Rauch et al. Computational exploration of energy materials: the Zn–As–P ternary phase diagram. Journal of Physics: Materials, 9, 015011, (2026)
J. Nitschke, P. Bhumla, T. Willershausen et al. Electronic structure reorganization in MPS₃ via d-shell-selective alkali metal doping. Advanced Science, 13, e10675, (2026)
N. Bhatia, O. Krejci, S. Botti et al. MACE4IRmol: An uncertainty-aware foundation model for molecular infrared spectroscopy. arXiv:2508.19118v2, 1, 36, (2026)
A. Loew, J. Schmidt, S. Botti et al. Universal machine learning potentials under pressure. Journal of Physics: Materials, 9, 015010, (2026)
A. Mondal, O. Neufeld, T. Balčiūnas et al. Multi-plateau high-harmonic generation in liquids driven by off-site recombination. Nature Photonics, 20, 216–224, (2026)
D. Shin, F. Pavošević, N. Tancogne-Dejean et al. Origin of the insulating phase and metal-insulator transition in the organic molecular solid κ-(BEDT-TTF)₂Cu₂(CN)₃. npj Computational Materials, 12, 93, (2026)
X. Chen, T. Lettau, U. Peschel et al. Real-time simulations of laser-induced electron excitations in crystalline ZnO. Physical Review B, 113, 085208, (2026)
T. Cerqueira, H. Wang, S. Botti et al. A non-orthogonal representation for materials based on chemical similarity. npj Computational Materials, 12, 48, (2026)
T. Hagger, H. Rabelo Freitas, C. Mastropasqua et al. Link between graphene features and the resulting functionality of quasi-van der Waals Zn₃P₂. CrystEngComm, 28, 635–648, (2026)
2025
Q. Xu, A. Fischer, N. Tancogne-Dejean et al. Engineering 2D square lattice Hubbard models in 90° twisted GeX=SnX (X = S, Se) Moiré superlattices. Physical Review X, 15, 041049, (2025)
P. De Breuck, H. Wang, G. Rignanese et al. Generative AI for crystal structures: a review. npj Computational Materials, 11, 370, (2025)
G. Benedini, A. Loew, M. Hellström et al. Universal machine learning potentials for systems with reduced dimensionality. AI for Science, 1, 025005, (2025)
A. Belabbes, M. Keller, J. Furthmüller et al. Hexagonal Ge/Si_0.25⁢Ge_0.75 quantum wells: Prediction of quantization and light-emission strength. Physical Review B, 112, 205304, (2025)
S. Escobar Steinvall, H. Thulin, N. Kawashima et al. Unconventional cross sections in zinc phosphide nanowires grown using exclusively earth-abundant components. arXiv:2511.03906, 1, xx, (2025)
K. Gao, W. Cui, T. Cerqueira et al. Enhanced superconductivity in X₄H₁₅ compounds via hole-doping at ambient pressure. Advanced Science, 12, e08419, (2025)
T. Rossi, N. Tancogne-Dejean, M. Oppermann et al. Dynamic control of electron correlations in photodoped charge-transfer insulators. Science Advances, 11, eadx5676, (2025)
K. Gao, T. Cerqueira, A. Sanna et al. The maximum Tc of conventional superconductors at ambient pressure. Nature Communications, 16, 8253, (2025)
A. Loew, D. Sun, H. Wang et al. Universal machine learning interatomic potentials are ready for phonons. npj Computational Materials, 11, 178, (2025)
2024
A. Aouina, P. Borlido, M. Marques et al. Assessing exchange-correlation functionals for accurate densities of solids. Journal of Chemical Theory and Computation, 20, 10852–10860, (2024)
J. Schmidt, T. Cerqueira, A. Romero et al. Improving machine-learning models in materials science through large datasets. Materials Today Physics, 48, 101560, (2024)
M. Evans, J. Bergsma, A. Merkys et al. Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange. Digital Discovery, 3, 1509–1533, (2024)
M. Seifert, T. Rauch, M. Marques et al. Computational prediction and characterization of CuI-based ternary p-type transparent conductors. Journal of Materials Chemistry C, 12, 8320–8333, (2024)
W. Peeters, V. van Lange, A. Belabbes et al. Direct bandgap quantum wells in hexagonal Silicon Germanium. Nature Communications, 15, 5252, (2024)
W. Peeters, V. van Lange, A. Belabbes et al. Direct bandgap quantum wells in hexagonal Silicon Germanium. Nature Communications, 15, 5252, (2024)
M. Seifert, T. Rauch, M. Marques et al. Structure prediction and characterization of CuI-based ternary -type transparent conductors. Journal of Materials Chemistry C, 23, 8320-8333, (2024)
M. Seifert, T. Rauch, M. Marques et al. Computational prediction and characterization of CuI-based ternary p-type transparent conductors. Journal of Materials Chemistry C, 12, 8320–8333, (2024)
M. Seifert, T. Rauch, M. Marques et al. Computational prediction and characterization of CuI-based ternary p-type transparent conductors. Journal of Materials Chemistry C, 12, 8320–8333, (2024)
C. Dethloff, K. Thieme, S. Selle et al. Ni‐alloyed copper iodide thin films: microstructural features and functional performance. physica status solidi (b), 261, 2300492, (2024)
W. Peeters, V. van Lange, M. van Tilburg et al. Hexagonal silicon germanium as a direct bandgap light source. ECS Meeting Abstracts, MA2024-02, 2339, (2024)
K. Gao, W. Cui, J. Shi et al. Prediction of high-Tc superconductivity in ternary actinium beryllium hydrides at low pressure. Physical Review B, 109, 014501, (2024)
2023
R. Hildebrandt, M. Seifert, J. George et al. Determination of acoustic phonon anharmonicities via second-order Raman scattering in CuI. New Journal of Physics, 25, 123022, (2023)
H. Falk, S. Eckner, M. Seifert et al. Peculiar bond length dependence in (Ag, Cu)GaSe2 alloys and its impact on the bandgap bowing. APL Materials, 11, 111105, (2023)
J. Reislöhner, X. Chen, D. Kim et al. Dynamical Franz-Keldysh effect in diamond in the deep ultraviolet probed by transient absorption and dispersion spectroscopy using a miniature beamline. Physical Review Letters, 131, 136902, (2023)
M. Scheidgen, S. Brückner, S. Brockhauser et al. FAIR research data with NOMAD: FAIRmat’s distributed, schema-based research-data infrastructure to harmonize RDM in materials science. Proceedings of the Conference on Research Data Infrastructure, 1, 1-6, (2023)
A. Mansour, L. Rotheray, K. Helbig et al. FAIRmat guide to writing data management plans: a practical guide for the condensed-matter physics and materials-science communities. Proceedings of the Conference on Research Data Infrastructure, 1, 1-4, (2023)
J. Schmidt, N. Hoffmann, H. Wang et al. Machine-learning-assisted determination of the global zero-temperature phase diagram of materials. Advanced Materials, 35, 2210788, (2023)
E. Krüger, M. Seifert, V. Gottschalch et al. Optical properties of AgxCu1–xI alloy thin films. AIP Advances, 13, 035117, (2023)
A. Belabbes, S. Botti, F. Bechstedt. Erratum: Band lineup at hexagonal Si_xGe _1−x/Si_yGe _1−y alloy interfaces. Physical Review B, 107, 039903, (2023)
2021
H. Wang, S. Botti, M. Marques. Predicting stable crystalline compounds using chemical similarity. npj Computational Materials, 7, 12, (2021)