A.V. Yakutovic, K. Eimre, O. Schütt, L. Talirz, C.S. Adorf, C.W. Andersen, E. Ditler, D. Du, D. Passerone, B. Smit, N. Marzari, G. Pizzi and C.A. Pignedoli, AiiDAlab – an ecosystem for developing, executing, and sharing scientific workflows, Computational Materials Science 188, 110165 (2021)

P. M. M. C. de Melo, Z. Zanolli and M.J. Verstraete, Optical Signatures of Defect Centers in Transition Metal Dichalcogenide Monolayers, Advanced Quantum Technologies, 202000118 (2020)

C. Cardoso, G. Avvisati, P. Gargiani, M. Sbroscia, M.S. Jagadeesh, C. Mariani, D.A. Leon Valido, D. Varsano, A. Ferretti, and M.G. Betti, Magnetic response and electronic states of well defined Graphene/Fe/Ir(111) heterostructure, Phys. Rev. Materials 5, 014405 (2020)

V. Smejkal, F. Libisch, A. Molina-Sanchez, L. Wirtz, and A. Marini. Time-dependent screening explains the ultrafast excitonic signal rise in 2D semiconductors. ACS Nano 15, 1, 1179–1185 (2021)

T.G. Saunderson, Z. Győrgypál, J.F. Annett, G. Csire, B. Újfalussy, and M. Gradhand. Real-space multiple scattering theory for superconductors with impurities. Phys. Rev. B 102, 245106 (2020)

M. Winkelmann, E. Di Napoli, D. Wortmann, and S. Blügel. Kerker mixing scheme for self-consistent muffin-tin based all-electron electronic structure calculations. Phys. Rev. B 102, 195138 (2020)

M. Uhrin, S. P. Huber, J. Yu, N. Marzari, G. Pizzi. Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows. Computational Materials Science, 187 (2021)

P. Pegolo, F. Grasselli and S. Baroni. Oxidation States, Thouless’ Pumps, and Nontrivial Ionic Transport in Nonstoichiometric Electrolytes. Phys. Rev. X 10, 041031 (2020)

D. Cesarini, A. Bartolini, A. Borghesi, C. Cavazzoni, M. Luisier and L. Benini, Countdown Slack: A Run-Time Library to Reduce Energy Footprint in Large-Scale MPI Applications. IEEE Transactions on Parallel and Distributed Systems 31, 11 (2020)

Yu, M., Chen, C., Liu, Q. et al. Long-range ordered and atomic-scale control of graphene hybridization by photocycloaddition. Nat. Chem. 12 (2020)

H. Lu, Y. Liu, P. Ahlawat, A. Mishra, W. R. Tress, F. T. Eickemeyer, Y. Yang, F. Fu, Z. Wang, C. E. Avalos, B. I. Carlsen, A. Agarwalla, X. Zhang, X. Li, Y. Zhan, S. M. Zakeeruddin, L. Emsley, U. Rothlisberger, L. Zheng, A. Hagfeldt, M. Grätzel. Vapor-assisted deposition of highly efficient, stable black-phase FAPbI₃ perovskite solar cells. Science 370, 6512 (2020)

H. Jia, B. Zimmermann, M. Hoffmann, M. Sallermann, G. Bihlmayer, and S. Blügel. Material systems for FM-/AFM-coupled skyrmions in Co/Pt-based multilayers. Phys. Rev. Materials 4, 094407 (2020)

N.G. Hörmann, N. Marzari, N. and K. Reuter. Electrosorption at metal surfaces from first principles. npj Comput Mater 6, 136 (2020).