Williams, J. R.; Tancogne-Dejean, N.; Ullrich, C. A.: Time-Resolved Exciton Wave Functions from Time-Dependent Density-Functional Theory. Journal of Chemical Theory and Computation 17 (3), pp. 1795 - 1805 (2021)

Haugland, T. S.; Schäfer, C.; Ronca, E.; Rubio, A.; Koch, H.: Intermolecular interactions in optical cavities: An ab initio QED study. The Journal of Chemical Physics 154 (9), 094113 (2021)

Yao, K.; Finney, N. R.; Zhang, J.; Moore, S. L.; Xian, L. D.; Tancogne-Dejean, N.; Liu, F.; Ardelean, J.; Xu, X.; Halbertal, D. et al.; Watanabe, K.; Taniguchi, T.; Ochoa, H.; Asenjo-Garcia, A.; Zhu, X.; Basov, D. N.; Rubio, A.; Dean, C. R.; Hone, J.; Schuck, P. J.: Enhanced tunable second harmonic generation from twistable interfaces and vertical superlattices in boron nitride homostructures. Science Advances 7 (10), eabe8691 (2021)

Beg, M.; Taka, J.; Kluyver, T.; Konovalov, A.; Ragan-Kelley, M.; Thiery, N.; Fangohr, H.: Using Jupyter for Reproducible Scientific Workflows. Computing in Science & Engineering 23 (2), pp. 36 - 46 (2021)

Fangohr, H.; Kluyver, T.; DiPierro, M.: Jupyter in Computational Science. Computing in Science & Engineering 23 (2), pp. 5 - 6 (2021)

Marciniak, A.; Marcantoni, S.; Giusti, F.; Glerean, F.; Sparapassi, G.; Nova, T. F.; Cartella, A.; Latini, S.; Valiera, F.; Rubio, A. et al.; van den Brink, J.; Benatti, F.; Fausti, D.: Vibrational coherent control of localized d–d electronic excitation. Nature Physics 17 (3), pp. 368 - 373 (2021)

Yu, W.; Gao, C.-Z.; Sato, S.; Castro, A.; Rubio, A.; Wei, B.: Single and double charge transfer in the Ne²⁺ + He collision within time-dependent density-functional theory. Physical Review A 103 (3), 032816 (2021)

Pérez Paz, A.; Rubio, A.: Hydrated Alkali Atoms on Copper(111): A Density Functional Theory Study. The Journal of Physical Chemistry C 125 (7), pp. 3868 - 3879 (2021)

da Silva, M. C.; Lorke, M.; Aradi, B.; Farzalipour Tabriz, M.; Frauenheim, T.; Rubio, A.; Rocca, D.; Deák, P.: Self-Consistent Potential Correction for Charged Periodic Systems. Physical Review Letters 126 (7), 076401 (2021)

Lucchini, M.; Sato, S.; Lucarelli, G. D.; Moio, B.; Inzani, G.; Borrego-Varillas, R.; Frassetto, F.; Poletto, L.; Hübener, H.; de Giovannini, U. et al.; Rubio, A.; Nisoli, M.: Unravelling the intertwined atomic and bulk nature of localised excitons by attosecond spectroscopy. Nature Communications 12, 1021 (2021)

Liu, B.; Xian, L. D.; Mu, H.; Zhao, G.; Liu, Z.; Rubio, A.; Wang, Z. .: Higher-Order Band Topology in Twisted Moiré Superlattice. Physical Review Letters 126 (6), 066401 (2021)

König, C.; Krewald, V.; Roemelt, M.; Rossi, M.: Germany’s Future in Theoretical and Computational Chemistry: a Special Issue Celebrating DEAL. International Journal of Quantum Chemistry 121 (3), e26587 (2021)

Maksimov, D.; Baldauf, C.; Rossi, M.: The conformational space of a flexible amino acid at metallic surfaces. International Journal of Quantum Chemistry 121 (3), e26369 (2021)

Meng, L.; Zhou, Z.; Xu, M.; Yang, S.; Si, K.; Liu, L.; Wang, X.; Jiang, H.; Li, B.; Qin, P. et al.; Zhang, P.; Wang, J.; Liu, Z.; Tang, P.; Ye, Y.; Zhou, W.; Bao, L.; Gao, H.-J.; Gong, Y.: Anomalous thickness dependence of Curie temperature in air-stable two-dimensional ferromagnetic 1T-CrTe₂ grown by chemical vapor deposition. Nature Communications 12 (1), 809 (2021)

Sternbach, A. J.; Chae, S. H.; Latini, S.; Rikhter, A. A.; Shao, Y.; Li, B.; Rhodes, D.; Kim, B.; Schuck, P. J.; Xu, X. et al.; Zhu, X.-Y.; Averitt, R. D.; Hone, J.; Fogler, M. M.; Rubio, A.; Basov, D. N.: Programmable hyperbolic polaritons in van der Waals semiconductors. Science 371 (6529), pp. 617 - 620 (2021)

Azim, S.; Bultema, L.; de Kock, M.; Osorio-Blanco, E. R.; Calderón, M.; Gonschior, J.; Leimkohl, J.-P.; Tellkamp, F.; Bücker, R.; Schulz, E.-C. et al.; Keskin, S.; de Jonge, N.; Kassier, G.; Miller, R. J. D.: Environmental Liquid Cell Technique for Improved Electron Microscopic Imaging of Soft Matter in Solution. Microscopy and Microanalysis 27 (1), pp. 44 - 53 (2021)

Budden, M.; Gebert, T.; Cavalleri, A.: Hybrid CO₂-Ti:sapphire laser with tunable pulse duration for mid-infrared-pump terahertz-probe spectroscopy. Optics Express 29 (3), pp. 3575 - 3583 (2021)

Kennes, D. M.; Claassen, M.; Xian, L. D.; Georges, A.; Millis, A. J.; Hone, J.; Dean, C. R.; Basov, D. N.; Pasupathy, A. N.; Rubio, A.: Moiré heterostructures as a condensed-matter quantum simulator. Nature Physics 17 (2), pp. 155 - 163 (2021)

Peller, D.; Roelcke, C.; Kastner, L. Z.; Buchner, T.; Neef, A.; Hayes, J.; Bonafé, F.; Sidler, D.; Ruggenthaler, M.; Rubio, A. et al.; Huber, R.; Repp, J.: Quantitative sampling of atomic-scale electromagnetic waveforms. Nature Photonics 15 (2), pp. 143 - 147 (2021)

Bocklage, L.; Gollwitzer, J.; Strohm, C.; Adolff, C. F.; Schlage, K.; Sergeev, I.; Leupold, O.; Wille, H.-C.; Meier, G.; Röhlsberger, R.: Coherent control of collective nuclear quantum states via transient magnons. Science Advances 7 (5), eabc3991 (2021)