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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)