K. Vogiatzis, C. Corminboeuf, A. Nova, K. Jorner, J. Kästner, M. Meuwly, P. Schwaller, V. Böttcher, M. Drosou, E. Fako, H. Hoppe, Z. Ivkovic, N. Iwanojko, D. Pantazis, S. Schmid, K. Szenes, A. Tetenoire, M. Reiher, Boosting computational catalysis and chemical reactivity with artificial intelligence , Journal of the American Chemical Society Corminboeuf / Project(s): P2 N. F. Schmitz, B. Ploumhans, M. F. Herbst, Algorithmic differentiation for plane-wave DFT: materials design, error control and learning model parameters , npj Computational Materials 12 , 6 (2026). [Open Access URL] Dataset on Zenodo. Herbst / Project(s): P3 E. D. Lucente, F. Libbi, N. Marzari, Vortices and backflow in hydrodynamic heat transport , Physical Review Letters 136 , 056307 (2026). [Open Access URL] Marzari / Project(s): P4 E. D. Lucente, F. J. d. Santos, N. Marzari, Spin fluctuations steer the electronic behavior in the FeSb3 skutterudite , Physical Review Research 8 , 013174 (2026). [Open Access URL] Dataset on Materials Cloud. Marzari / Project(s): P4 X. Wang, E. Bainglass, M. Bonacci, A. Ortega-Guerrero, L. Bastonero, M. Bercx, P. Bonfà, R. De Renzi, D. Du, P. N. O. Gillespie, M. A. Hernández-Bertrán, D. Hollas, S. P. Huber, E. Molinari, I. J. Onuorah, N. Paulish, D. Prezzi, J. Qiao, T. Reents, C. J. Sewell, I. Timrov, A. V. Yakutovich, J. Yu, N. Marzari, C. A. Pignedoli, G. Pizzi, Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app , npj Computational Materials 12 , 72 (2026). [Open Access URL] Code on GitHub. Code on GitHub. Marzari , Pignedoli , Pizzi / Project(s): P3 , P4 S. Grillo, C. Cignarella, F. Bechstedt, P. Gori, M. Palummo, D. Campi, N. Marzari, O. Pulci, Quasiparticle Effects and Strong Excitonic Features in Exfoliable 1D Semiconducting Materials , ACS Nano 20 , 2664 (2026). [Open Access URL] Dataset on Materials Cloud. Marzari / Project(s): P4 X. Liu, T. P. Moran, B. F. G. Aymon, W. A. Curtin, Peierls-Nabarro modeling of dislocations in high-entropy alloys , Journal of the Mechanics and Physics of Solids 208 , 106457 (2026). [Open Access URL] Curtin / Project(s): P1 F. Suter, T. Coleman, İ. Altintaş, R. M. Badia, B. Balis, K. Chard, I. Colonnelli, E. Deelman, P. Di Tommaso, T. Fahringer, C. Goble, S. Jha, D. S. Katz, J. Köster, U. Leser, K. Mehta, H. Oliver, J. Peterson, G. Pizzi, L. Pottier, R. Sirvent, E. Suchyta, D. Thain, S. R. Wilkinson, J. M. Wozniak, R. Ferreira da Silva, A terminology for scientific workflow systems , Future Generation Computer Systems 174 , 107974 (2026). [Open Access URL] Pizzi / Project(s): P3 D. K. Lee, Y. L. Müller, A. R. Natarajan, Modeling the Equilibrium Vacancy Concentration in Multi-Principal Element Alloys from First-Principles , Acta Materialia 304 , 121752 (2026). [Open Access URL] Dataset on Materials Cloud. Raju Natarajan / Project(s): P1 C. Paetsch, A. R. Natarajan, First-Principles Thermodynamics of Hydrogen Absorption in Binary C15 Laves Phases , Chemistry of Materials 38 , 683 (2026). [Open Access URL] Dataset on Materials Cloud. Raju Natarajan / Project(s): P1 G. Parusa, S. Fragkos, S. Beaulieu, M. Schüler, Accurate and efficient simulation of photoemission spectroscopy via Kohn-Sham scattering states , arXiv:2601.12490 [Open Access URL] Schueler / Project(s): ASM L. E. Fischer, M. Leahy, A. Eddins, N. Keenan, D. Ferracin, M. A. C. Rossi, Y. Kim, A. He, F. Pietracaprina, B. Sokolov, S. Dooley, Z. Zimborás, F. Tacchino, S. Maniscalco, J. Goold, G. García-Pérez, I. Tavernelli, A. Kandala, S. N. Filippov, Dynamical simulations of many-body quantum chaos on a quantum computer , Nature Physics 22 , 302 (2026). [Open Access URL] Dataset on figshare. Tavernelli / Project(s): QS
