2024 (partial)

M. Bommert, B. Schuler, C. A. Pignedoli, R. Widmer, O. Gröning, Ambipolar charge transfer of larger fullerenes enabled by the modulated surface potential of h-BN/Rh(111), Carbon 216, 118592 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pignedoli / Project(s): P4
P. Bonfà, I. J. Onuorah, F. Lang, I. Timrov, L. Monacelli, C. Wang, X. Sun, O. Petracic, G. Pizzi, N. Marzari, S. J. Blundell, R. De Renzi, Magnetostriction-Driven Muon Localization in an Antiferromagnetic Oxide, Physical Review Letters 132, 046701 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari, Pizzi / Project(s): P3, P4
E. Bosoni, L. Beal, M. Bercx, P. Blaha, S. Blügel, J. Bröder, M. Callsen, S. Cottenier, A. Degomme, V. Dikan, K. Eimre, E. Flage-Larsen, M. Fornari, A. Garcia, L. Genovese, M. Giantomassi, S. P. Huber, H. Janssen, G. Kastlunger, M. Krack, G. Kresse, T. D. Kühne, K. Lejaeghere, G. K. H. Madsen, M. Marsman, N. Marzari, G. Michalicek, H. Mirhosseini, T. M. A. Müller, G. Petretto, C. J. Pickard, S. Poncé, G. Rignanese, O. Rubel, T. Ruh, M. Sluydts, D. E. P. Vanpoucke, S. Vijay, M. Wolloch, D. Wortmann, A. V. Yakutovich, J. Yu, A. Zadoks, B. Zhu, G. Pizzi, How to verify the precision of density-functional-theory implementations via reproducible and universal workflows, Nature Reviews Physics 6, 45 (2024).[Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari, Pizzi / Project(s): P3, P4
K. R. Briling, Y. Calvino Alonso, A. Fabrizio, C. Corminboeuf, SPA^HM(a,b): Encoding the Density Information from Guess Hamiltonian in Quantum Machine Learning Representations, Journal of Chemical Theory and Computation(2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Corminboeuf / Project(s): P2
F. Haddadi, E. Linscott, I. Timrov, N. Marzari, M. Gibertini, On-site and intersite Hubbard corrections in magnetic monolayers: The case of FePS₃ and CrI₃, Physical Review Materials 8, 014007 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): DD3
D. T. Hoang, F. Metz, A. Thomasen, T. D. Anh-Tai, T. Busch, T. Fogarty, Variational quantum algorithm for ergotropy estimation in quantum many-body batteries, Physical Review Research 6, 013038 (2024). [Open Access URL]
Dataset on Zenodo.
Group(s): Carleo / Project(s): QS
K. M. Jablonka, P. Schwaller, A. Ortega-Guerrero, B. Smit, Leveraging large language models for predictive chemistry, Nature Machine Intelligence 6, 161–169 (2024). [Open Access URL]
Dataset on GitHub.
Group(s): Smit / Project(s): P1
X. Liu, W. A. Curtin, Mechanism of thermally-activated prismatic slip in Mg, Acta Materialia 262, 119402 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Curtin / Project(s): P1
X. Liu, W. A. Curtin, Atomistic simulations reveal strength reductions due to short-range order in alloys, Acta Materialia 263, 119471 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Curtin / Project(s): P1
S. Nag, W. A. Curtin, Solute-strengthening in metal alloys with short-range order, Acta Materialia 263, 119472 (2024).[Open Access URL]
Group(s): Curtin / Project(s): P1