2024

D. Du, T. J. Baird, K. Eimre, S. Bonella, G. Pizzi, Jupyter widgets and extensions for education and research in computational physics and chemistry, Computer Physics Communications 305, 109353 (2024). [Open Access URL]
Dataset on Mendeley.
Group(s): Bonella, Pizzi / Project(s): P3
X. Liu, R. Barreira, M. R. Niazi, W. A. Curtin, Strengthening by {110} and {112} edge dislocations in BCC high entropy alloys, Modelling and Simulation in Materials Science and Engineering 32, 085018 (2024). [Open Access URL]
Group(s): Curtin / Project(s): P1
M. Liyanage, D. Reith, V. Eyert, W. A. Curtin, Neural network potential for Zr-H, Journal of Nuclear Materials 602, 155341 (2024). [Open Access URL]
Group(s): Curtin / Project(s): P1
N. Bassi, X. Xu, F. Xiang, N. Krane, C. A. Pignedoli, A. Narita, R. Fasel, P. Ruffieux, Preferential graphitic-nitrogen formation in pyridine-extended graphene nanoribbons, Communications Chemistry 7, 274 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pignedoli / Project(s): P4
S. Nasrallah, D. Santos-Cottin, F. Le Mardelé, I. Mohelský, J. Wyzula, L. Akšamović, P. Sačer, J. W. H. Barrett, W. Galloway, K. Rigaux, F. Guo, M. Puppin, I. Živković, J. H. Dil, M. Novak, C. C. Homes, M. Orlita, N. Barišić, A. Akrap, Magneto-optical response of the magnetic semiconductors EuCd₂X₂ (X= P, As, Sb), Physical Review B 110, L201201 (2024). [Open Access URL]
Group(s): Akrap / Project(s): DD6
F. Bigi, S. Chong, M. Ceriotti, F. Grasselli, A prediction rigidity formalism for low-cost uncertainties in trained neural networks, Machine Learning: Science and Technology 5, 045018 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): P2
A. Fedrigucci, N. Marzari, P. Ricci, Comprehensive Screening of Plasma-Facing Materials for Nuclear Fusion, PRX Energy 3, 043002 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P1
J. Huang, A. H. Clark, N. Hales, C. N. Borca, T. Huthwelker, R. Skoupy, T. J. Schmidt, E. Fabbri, Spectroscopic Investigations of Complex Electronic Interactions by Elemental Doping and Material Compositing of Cobalt Oxide for Enhanced Oxygen Evolution Reaction Activity, Advanced Functional Materials 34, 2405384 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Fabbri / Project(s): DD4
M. F. Langer, S. N. Pozdnyakov, M. Ceriotti, Probing the effects of broken symmetries in machine learning, Machine Learning: Science and Technology 5, 04LT01 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): P2
M. Vogler, S. K. Steensen, F. F. Ramírez, L. Merker, J. Busk, J. M. Carlsson, L. H. Rieger, B. Zhang, F. Liot, G. Pizzi, F. Hanke, E. Flores, H. Hajiyani, S. Fuchs, A. Sanin, M. Gaberšček, I. E. Castelli, S. Clark, T. Vegge, A. Bhowmik, H. S. Stein, Autonomous Battery Optimization by Deploying Distributed Experiments and Simulations, Advanced Energy Materials 14, 2403263 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pizzi / Project(s): P3
G. Catarina, E. Turco, N. Krane, M. Bommert, A. Ortega-Guerrero, O. Gröning, P. Ruffieux, R. Fasel, C. A. Pignedoli, Conformational Tuning of Magnetic Interactions in Coupled Nanographenes, Nano Letters 24, 12536 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pignedoli / Project(s): P4
M. R. Niazi, W. A. Curtin, Strengthening of edge prism dislocations in Mg-Zn by cross-core diffusion, Modelling and Simulation in Materials Science and Engineering 32, 065007 (2024). [Open Access URL]
Group(s): Curtin / Project(s): P1
M. Bilichenko, M. Iannuzzi, G. Tocci, Slip Opacity and Fast Osmotic Transport of Hydrophobes at Aqueous Interfaces with Two-Dimensional Materials, ACS Nano 18, 24118–24127 (2024).
1st dataset on Zenodo / 2nd dataset on Zenodo / 3rd dataset on Zenodo / 4th dataset on Zenodo / 5th dataset on Zenodo
Group(s): Hutter / Project(s): QS
Y. Litman, V. Kapil, Y. M. Y. Feldman, D. Tisi, T. Belgusic, K. Fidanyan, G. Fraux, J. Higer, M. Kellner, T. E. Li, E. S. Pos, E. Stocco, G. Trenins, B. Hirshberg, M. Rossi, M. Ceriotti, i-PI 3.0: A flexible and efficient framework for advanced atomistic simulations, The Journal of Chemical Physics 161, 062504 (2024). [Open Access URL]
Dataset on GitHub.
Group(s): Ceriotti / Project(s): P2
X. Liu, B. Erbas, A. Conde-Rubio, N. Rivano, Z. Wang, J. Jiang, S. Bienz, N. Kumar, T. Sohier, M. Penedo, M. Banerjee, G. Fantner, R. Zenobi, N. Marzari, A. Kis, G. Boero, J. Brugger, Deterministic grayscale nanotopography to engineer mobilities in strained MoS₂ FETs, Nature Communications 15, 6934 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P1
Y. L. Müller, A. R. Natarajan, First-principles thermodynamics of precipitation in aluminum-containing refractory alloys, Acta Materialia 274, 119995 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Raju Natarajan / Project(s): P1
A. Pazhedath, L. Bastonero, N. Marzari, M. Simoncelli, First-principles characterization of thermal conductivity in LaPO₄-based alloys, Physical Review Applied 22, 024064 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
C. H. Xia, L. Deuschle, J. Cao, A. Maeder, M. Luisier, Influence of Carrier–Carrier Interactions on the Sub-Threshold Swing of Band-to-Band Tunnelling Transistors, IEEE Electron Device Letters 45, 1504–1507 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Luisier / Project(s): ASM
R. Yadav, L. Xu, M. Pizzochero, J. van den Brink, M. I. Katsnelson, O. V. Yazyev, Electronic excitations and spin interactions in chromium trihalides from embedded many-body wavefunctions, npj 2D Materials and Applications 8, 56 (2024). [Open Access URL]
Group(s): Yazyev / Project(s): DD6
M. Balodis, Y. Rao, G. Stevanato, M. Kellner, J. Meibom, M. Negroni, B. F. Chmelka, L. Emsley, Observation of Transient Prenucleation Species of Calcium Carbonate by DNP-Enhanced NMR, The Journal of Physical Chemistry Letters 15, 7954–7961 (2024). [Open Access URL]
Group(s): Emsley / Project(s): P2
F. Bigi, S. N. Pozdnyakov, M. Ceriotti, Wigner kernels: Body-ordered equivariant machine learning without a basis, The Journal of Chemical Physics 161, 044116 (2024). [Open Access URL]
Dataset on Zenodo.
Group(s): Ceriotti / Project(s): P2
T. Chiarotti, A. Ferretti, N. Marzari, Energies and spectra of solids from the algorithmic inversion of dynamical Hubbard functionals, Physical Review Research 6, L032023 (2024). [Open Access URL]
Group(s): Marzari / Project(s): ASM
L. Clarté, A. Vandenbroucque, G. Dalle, B. Loureiro, F. Krzakala, L. Zdeborová, Analysis of Bootstrap and Subsampling in High-dimensional Regularized Regression, 244, 787–819 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Zdeborova / Project(s): P2
A. Ferretti, T. Chiarotti, N. Marzari, Green's function embedding using sum-over-pole representations, Physical Review B 110, 045149 (2024). [Open Access URL]
Group(s): Marzari / Project(s): ASM
L. Gigli, A. Goscinski, M. Ceriotti, G. A. Tribello, Modeling the ferroelectric phase transition in barium titanate with DFT accuracy and converged sampling, Physical Review B 110, 024101 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): P2
A. Gupta, W. A. Curtin, Efficient atomistic/continuum coupling using lattice Green's functions, Mechanics of Material194, 105006 (2024). [Open Access URL]
Group(s): Curtin / Project(s): P1
A. Marrazzo, N. Colonna, Spin-dependent interactions in orbital-density-dependent functionals: Noncollinear Koopmans spectral functionals, Physical Review Research 6, 033085 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
M. J. Pougin, N. P. Domingues, F. P. Uran, A. Ortega-Guerrero, C. P. Ireland, J. Espín, W. L. Queen, B. Smit, Adsorption in Pyrene-Based Metal-Organic Frameworks: The Role of Pore Structure and Topology, ACS Applied Materials & Interfaces 16, 36586–36598 (2024). [Open Access URL]
Dataset on Zenodo.
Group(s): Smit / Project(s): P1
P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, 3DReact: Geometric deep learning for chemical reactions, Journal of Chemical Information and Modeling 64, 5771–5785 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Corminboeuf / Project(s): P2
C. Cignarella, D. Campi, N. Marzari, Searching for the Thinnest Metallic Wire, ACS Nano 18, 16101 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P1, DD3
L. E. Fischer, T. Dao, I. Tavernelli, F. Tacchino, Dual-frame optimization for informationally complete quantum measurements, Physical Review A 109, 062415 (2024). [Open Access URL]
Group(s): Tavernelli / Project(s): QS
R. R. Katzbaer, S. Gelin, M. J. Theibault, M. M. Khan, C. Chandler, N. Colonna, Z. Mao, H. D. Abruña, I. Dabo, R. E. Schaak, Data-Intensive Exploration of the Photoelectrochemical Responses of Main-Group Metal Sulfides, The Journal of Physical Chemistry C 128, 8874–8882 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
N. Rivano, N. Marzari, T. Sohier, Density functional perturbation theory for one-dimensional systems: Implementation and relevance for phonons and electron-phonon interactions, Physical Review B 109, 245426 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): DD3
D. Tisi, F. Grasselli, L. Gigli, M. Ceriotti, Thermal conductivity of Li₃PS₄ solid electrolytes with ab initio accuracy, Physical Review Materials 8, 065403 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): P2
J. Backman, Y. Lee, M. Luisier, Phonon-limited transport in two-dimensional materials: A unified approach for ab initio mobility and current calculations, Physical Review Applied 21, 054017 (2024). [Open Access URL]
Dataset on ETH Research Collection.
Group(s): Luisier / Project(s): ASM
V. Blum, R. Asahi, J. Autschbach, C. Bannwarth, G. Bihlmayer, S. Blügel, L. A. Burns, T. D. Crawford, W. Dawson, W. A. de Jong, C. Draxl, C. Filippi, L. Genovese, P. Giannozzi, N. Govind, S. Hammes-Schiffer, J. R. Hammond, B. Hourahine, A. Jain, Y. Kanai, P. R. C. Kent, A. H. Larsen, S. Lehtola, X. Li, R. Lindh, S. Maeda, N. Makri, J. Moussa, T. Nakajima, J. A. Nash, M. J. T. Oliveira, P. D. Patel, G. Pizzi, G. Pourtois, B. P. Pritchard, E. Rabani, M. Reiher, L. Reining, X. Ren, M. Rossi, H. B. Schlegel, N. Seriani, L. V. Slipchenko, A. Thom, E. F. Valeev, B. Van Troeye, L. Visscher, V. Vlček, H. Werner, D. B. Williams-Young, T. Windus, Roadmap on methods and software for electronic structure based simulations in chemistry and materials, Electronic Structure 6, 042501 (2024). [Open Access URL]
Group(s): Pizzi / Project(s): P3
D. Linteau, S. Barison, N. H. Lindner, G. Carleo, Adaptive projected variational quantum dynamics, Physical Review Research 6, 023130 (2024). [Open Access URL]
Dataset on GitHub.
Group(s): Carleo / Project(s): QS
E. Macke, I. Timrov, N. Marzari, L. C. Ciacchi, Orbital-Resolved DFT+U for Molecules and Solids, Journal of Chemical Theory and Computation 20, 4824 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
E. Gazzarrini, R. K. Cersonsky, M. Bercx, C. S. Adorf, N. Marzari, The rule of four: anomalous distributions in the stoichiometries of inorganic compounds, npj Computational Materials 10, 73 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P2
J. Huang, C. N. Borca, T. Huthwelker, N. S. Yüzbasi, D. Baster, M. El Kazzi, C. W. Schneider, T. J. Schmidt, E. Fabbri, Surface oxidation/spin state determines oxygen evolution reaction activity of cobalt-based catalysts in acidic environment, Nature Communications 15, 3067 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Fabbri / Project(s): DD4
I. Mohelsky, J. Wyzula, F. Le Mardelé, F. Abadizaman, O. Caha, A. Dubroka, X. D. Sun, C. W. Cho, B. A. Piot, M. F. Tanzim, I. Aguilera, G. Bauer, G. Springholz, M. Orlita, Electronic band structure of Sb₂Te₃, Physical Review B 109, 165205 (2024). [Open Access URL]
Group(s): Akrap / Project(s): DD6
L. Bastonero, N. Marzari, Automated all-functionals infrared and Raman spectra, npj Computational Materials 10, 55 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
M. Di Giovannantonio, Z. Qiu, C. A. Pignedoli, S. Asako, P. Ruffieux, K. Müllen, A. Narita, R. Fasel, On-surface cyclization of vinyl groups on poly-para-phenylene involving an unusual pentagon to hexagon transformation, Nature Communications 15, 1910 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pignedoli / Project(s): P4
S. A. Ekahana, Y. Soh, A. Tamai, D. Gosálbez-Martínez, M. Yao, A. Hunter, W. Fan, Y. Wang, J. Li, A. Kleibert, C. A. F. Vaz, J. Ma, H. Lee, Y. Xiong, O. V. Yazyev, F. Baumberger, M. Shi, G. Aeppli, Anomalous electrons in a metallic kagome ferromagnet, Nature 627, 67 (2024). [Open Access URL]
Group(s): Shi, Yazyev / Project(s): DD6
G. Gentinetta, F. Metz, G. Carleo, Overhead-constrained circuit knitting for variational quantum dynamics, Quantum8, 1296 (2024). [Open Access URL]
Dataset on Zenodo.
Group(s): Carleo / Project(s): QS
J. Huang, N. Hales, A. H. Clark, N. S. Yüzbasi, C. N. Borca, T. Huthwelker, T. J. Schmidt, E. Fabbri, Operando Tracking the Interactions between CoO_x and CeO₂ during Oxygen Evolution Reaction, Advanced Energy Materials 14, 2303529 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Fabbri / Project(s): DD4
A. Mazitov, M. A. Springer, N. Lopanitsyna, G. Fraux, S. De, M. Ceriotti, Surface segregation in high-entropy alloys from alchemical machine learning, JPhys Materials 7, 025007 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): P2
G. Piccioli, E. Troiani, L. Zdeborová, Gibbs sampling the posterior of neural networks, Journal of Physics A: Mathematical and Theoretical 57, 125002 (2024). [Open Access URL]
Dataset on GitHub.
Group(s): Zdeborova / Project(s): P2
D. W. Tam, N. Colonna, F. Alarab, V. N. Strocov, D. J. Gawryluk, E. Pomjakushina, M. Kenzelmann, Flat-band hybridization between f and d states near the Fermi energy of SmCoIn₅, npj Quantum Materials 9, 26 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
F. Célerse, M. D. Wodrich, S. Vela, S. Gallarati, R. Fabregat, V. Juraskova, C. Corminboeuf, From Organic Fragments to Photoswitchable Catalysts: The OFF-ON Structural Repository for Transferable Kernel-Based Potentials, Journal of Chemical Information and Modeling 64, 1201–1212 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Corminboeuf / Project(s): P2
E. Cignoni, D. Suman, J. Nigam, L. Cupellini, B. Mennucci, M. Ceriotti, Electronic Excited States from Physically Constrained Machine Learning, ACS Central Science 10, 637–648 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): P2
S. Gelin, N. E. Kirchner-Hall, R. R. Katzbaer, M. J. Theibault, Y. Xiong, W. Zhao, M. M. Khan, E. Andrewlavage, P. Orbe, S. M. Baksa, M. Cococcioni, I. Timrov, Q. Campbell, H. Abruña, R. E. Schaak, I. Dabo, Ternary Oxides of s- and p-Block Metals for Photocatalytic Solar-to-Hydrogen Conversion, PRX Energy 3, 013007 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
L. Gigli, D. Tisi, F. Grasselli, M. Ceriotti, Mechanism of Charge Transport in Lithium Thiophosphate, Chemistry of Materials 36, 1482–1496 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): P2
D. Grassano, N. Marzari, D. Campi, High-throughput screening of Weyl semimetals, Physical Review Materials 8, 024201 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): DD3
D. Grassano, L. Binci, N. Marzari, Type-I antiferromagnetic Weyl semimetal InMnTi₂, Physical Review Research 6, 013140 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): DD3
J. Nigam, S. N. Pozdnyakov, K. K. Huguenin-Dumittan, M. Ceriotti, Completeness of atomic structure representations, APL Machine Learning 2, 016110 (2024). [Open Access URL]
Dataset on Zenodo.
Group(s): Ceriotti / Project(s): P2
X. Xu, A. Kinikar, M. Di Giovannantonio, C. A. Pignedoli, P. Ruffieux, K. Müllen, R. Fasel, A. Narita, On-Surface Synthesis of Anthracene-Fused Zigzag Graphene Nanoribbons from 2,7-Dibromo-9,9'-bianthryl Reveals Unexpected Ring Rearrangements, Precision Chemistry 2, 81–87 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pignedoli / Project(s): P4
A. Angrisani, A. Schmidhuber, M. S. Rudolph, M. Cerezo, Z. Holmes, H. Huang, Classically estimating observables of noiseless quantum circuits, arXiv:2409.01706 (2024). [Open Access URL]
Dataset on GitHub.
Group(s): Holmes / Project(s): QS
S. Battaglia, M. Rossmannek, V. V. Rybkin, I. Tavernelli, J. Hutter, A general framework for active space embedding methods with applications in quantum computing, npj Computational Materials 10, 297 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Hutter, Tavernelli / Project(s): QS
S. Beaulieu, S. Dong, V. Christiansson, P. Werner, T. Pincelli, J. D. Ziegler, T. Taniguchi, K. Watanabe, A. Chernikov, M. Wolf, L. Rettig, R. Ernstorfer, M. Schüler, Berry curvature signatures in chiroptical excitonic transitions, Science Advances 10, eadk3897 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Schueler, Werner / Project(s): ASM
P. Bermejo, P. Braccia, M. S. Rudolph, Z. Holmes, L. Cincio, M. Cerezo, Quantum Convolutional Neural Networks are (Effectively) Classically Simulable, arXiv:2408.12739 (2024). [Open Access URL]
Dataset on GitHub.
Group(s): Holmes / Project(s): QS
T. A. Bespalova, K. Delić, G. Pupillo, F. Tacchino, I. Tavernelli, Simulating the Fermi-Hubbard model with long-range hopping on a quantum computer, arXiv:2410.07789 (2024). [Open Access URL]
Group(s): Tavernelli / Project(s): QS
L. Binci, N. Marzari, I. Timrov, Magnons from time-dependent density-functional perturbation theory and the noncollinear Hubbard formulation, arXiv:2409.19504 (2024). [Open Access URL]
Group(s): Marzari / Project(s): P4
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, SPAHM(a,b): Encoding the density information from guess Hamiltonian in quantum machine learning representations, Journal of Chemical Theory and Computation 20, 1108–1117 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Corminboeuf / Project(s): P2
A. C. Burgess, E. Linscott, D. D. O'Regan, Tilted-plane structure of the energy of finite quantum systems, Physical Review Letters 133, 026404 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
T. Carey, K. Synnatschke, G. Ghosh, L. Anzi, E. Caffrey, E. Coleman, C. Lin, A. Dawson, S. Liu, R. Wells, M. McCrystall, J. Plutnar, I. Plutnarova, J. Neilson, N. Marzari, L. D. A. Siebbeles, R. Sordan, Z. Sofer, J. N. Coleman, A Portfolio of Electrochemically Exfoliated Two-Dimensional Materials: From Crystals and Simulations to Electronic Inks and Circuits, PREPRINT available at Research Square (2024). [Open Access URL]
Group(s): Marzari / Project(s): P1
B. K. Chang, I. Timrov, J. Park, J. Zhou, N. Marzari, M. Bernardi, First-Principles Electron-Phonon Interactions and Polarons in the Parent Cuprate La₂CuO₄, arXiv:2401.11322 (2024). [Open Access URL]
Group(s): Marzari / Project(s): P4
J. Chen, F. Petocchi, V. Christiansson, P. Werner, Nature of the photoinduced metallic state in monoclinic VO₂, Physical Review B 109, L201101 (2024). [Open Access URL]
Dataset on Zenodo.
Group(s): Werner / Project(s): ASM
Y. Cho, R. Laplaza, S. Vela, C. Corminboeuf, Automated prediction of ground state spin for transition metal complexes, Digital Discovery 3, 1638–1647 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Corminboeuf / Project(s): P2
V. Christiansson, P. Werner, Quaternary borocarbides: A testbed for DFT for superconductors, Physical Review B 109, L180505 (2024). [Open Access URL]
Group(s): Werner / Project(s): ASM
L. Clarté, L. Zdeborová, Building Conformal Prediction Intervals with Approximate Message Passing, arXiv:2410.16493(2024). [Open Access URL]
Group(s): Zdeborova / Project(s): P2
L. Deuschle, A. Maeder, V. Maillou, N. Vetsch, A. Winka, J. Cao, A. N. Ziogas, M. Luisier, Towards Exascale Simulations of Nanoelectronic Devices in the GW Approximation, 988–1003 (2024). [Open Access URL]
1st dataset on Zenodo.
2nd dataset on ETH Research Collection.
Group(s): Luisier / Project(s): ASM
W. Dobrautz, I. O. Sokolov, K. Liao, P. L. Ríos, M. Rahm, A. Alavi, I. Tavernelli, Toward Real Chemical Accuracy on Current Quantum Hardware Through the Transcorrelated Method, Journal of Chemical Theory and Computation 20, 4146–4160 (2024). [Open Access URL]
Dataset on Github.
Group(s): Tavernelli / Project(s): QS
M. L. Evans, J. Bergsma, A. Merkys, C. W. Andersen, O. B. Andersson, D. Beltrán, E. Blokhin, T. M. Boland, R. Castañeda Balderas, K. Choudhary, A. Díaz Díaz, R. Domínguez García, H. Eckert, K. Eimre, M. E. Fuentes Montero, A. M. Krajewski, J. J. Mortensen, J. M. Nápoles Duarte, J. Pietryga, J. Qi, F. d. Jesús Trejo Carrillo, A. Vaitkus, J. Yu, A. Zettel, P. B. de Castro, J. Carlsson, T. F. T. Cerqueira, S. Divilov, H. Hajiyani, F. Hanke, K. Jose, C. Oses, J. Riebesell, J. Schmidt, D. Winston, C. Xie, X. Yang, S. Bonella, S. Botti, S. Curtarolo, C. Draxl, L. E. Fuentes Cobas, A. Hospital, Z. Liu, M. A. L. Marques, N. Marzari, A. J. Morris, S. P. Ong, M. Orozco, K. A. Persson, K. S. Thygesen, C. Wolverton, M. Scheidgen, C. Toher, G. J. Conduit, G. Pizzi, S. Gražulis, G. Rignanese, R. Armiento, Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange, Digital Discovery 3, 1509–1533 (2024). [Open Access URL]
Group(s): Bonella, Marzari, Pizzi / Project(s): P3, P4
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, arXiv:2411.00765 (2024). [Open Access URL]
Group(s): Tavernelli / Project(s): QS
K. E. Fisher, M. F. Herbst, Y. M. Marzouk, Multitask methods for predicting molecular properties from heterogeneous data, The Journal of Chemical Physics 161, 014114 (2024). [Open Access URL]
Dataset on Zenodo.
Group(s): Herbst / Project(s): P3
G. Gentinetta, A. Thomsen, D. Sutter, S. Woerner, The complexity of quantum support vector machines, Quantum 8, 1225 (2024). [Open Access URL]
Dataset on Zenodo.
Group(s): Carleo / Project(s): QS
S. Gramatte, V. Turlo, O. Politano, Do we really need machine learning interatomic potentials for modeling amorphous metal oxides? Case study on amorphous alumina by recycling an existing ab initio database, Modelling and Simulation in Materials Science and Engineering 32, 045010 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Turlo / Project(s): P1
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
M. Haeberle, P. van Gerwen, R. Laplaza, K. R. Briling, J. Weinreich, F. Eisenbrand, C. Corminboeuf, Integer linear programming for unsupervised training set selection in molecular machine learning, arXiv:2410.16122 (2024). [Open Access URL]
Group(s): Corminboeuf / Project(s): P2
M. F. Herbst, V. H. Bakkestuen, A. Laestadius, Kohn-Sham inversion with mathematical guarantees, arXiv:2409.04372(2024). [Open Access URL]
Group(s): Herbst / Project(s): P3
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
J. E. Ingall, E. Linscott, N. Colonna, A. J. Page, V. J. Keast, Accurate and efficient computation of the fundamental bandgap of the vacancy-ordered double perovskite Cs₂TiBr₆, The Journal of Physical Chemistry C 128, 9217 (2024).[Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
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
M. I. J. Hanafi, L. Bastonero, M. M. Murshed, L. Robben, W. Dononelli, A. Kirsch, N. Marzari, T. M. Gesing, Synthesis, structural and spectroscopic characterization of defect-rich forsterite as a representative phase of Martian regolith, IUCrJ 11, 977–990 (2024). [Open Access URL]
Group(s): Marzari / Project(s): P4
A. Kinikar, X. Wang, M. Di Giovannantonio, J. I. Urgel, P. Liu, K. Eimre, C. A. Pignedoli, S. Stolz, M. Bommert, S. Mishra, Q. Sun, R. Widmer, Z. Qiu, A. Narita, K. Müllen, P. Ruffieux, R. Fasel, Sterically Selective [3 + 3] Cycloaromatization in the On-Surface Synthesis of Nanographenes, ACS Nanoscience Au 4, 128–135 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pignedoli / Project(s): P4
A. Kinikar, T. G. Englmann, M. Di Giovannantonio, N. Bassi, F. Xiang, S. Stolz, R. Widmer, G. Borin Barin, E. Turco, K. Eimre, N. Merino Díez, A. Ortega-Guerrero, X. Feng, O. Gröning, C. A. Pignedoli, R. Fasel, P. Ruffieux, Electronic Decoupling and Hole-Doping of Graphene Nanoribbons on Metal Substrates by Chloride Intercalation, ACS Nano 18, 16622–16631 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pignedoli / Project(s): P4
P. Kraus, E. Bainglass, F. F. Ramirez, E. Svaluto-Ferro, L. Ercole, B. Kunz, S. P. Huber, N. Plainpan, N. Marzari, C. Battaglia, G. Pizzi, A bridge between trust and control: computational workflows meet automated battery cycling, Journal of Materials Chemistry A 12, 10773–10783 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari, Pizzi / Project(s): P3, P4
G. Lani, N. Marzari, Potential energy surfaces from many-body functionals: Analytical benchmarks and conserving many-body approximations, Physical Review Research 6, 043304 (2024). [Open Access URL]
Group(s): Marzari / Project(s): ASM
S. Lerch, R. Puig, M. Rudolph, A. Angrisani, T. Jones, M. Cerezo, S. Thanasilp, Z. Holmes, Efficient quantum-enhanced classical simulation for patches of quantum landscapes, arXiv:2411.19896 (2024). [Open Access URL]
Dataset on GitHub.
Group(s): Holmes / Project(s): QS
C. Lin, S. Poncé, F. Macheda, F. Mauri, N. Marzari, Elastic Constants and Bending Rigidities from Long-Wavelength Perturbation Expansions, arXiv:2412.18482 (2024). [Open Access URL]
Group(s): Marzari / Project(s): P4
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
M. Liyanage, V. Turlo, W. A. Curtin, Machine learning potential for the Cu-W system, Physical Review Materials 8, 113804 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Curtin, Turlo / Project(s): P1
G. Lorenzin, F. F. Klimashin, J. Yeom, Y. Hu, J. Michler, J. Janczak-Rusch, V. Turlo, C. Cancellieri, Effect of residual stress and microstructure on mechanical properties of sputter-grown Cu/W nanomultilayers, APL Materials 12, 101109 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Turlo / Project(s): P1
G. Lorenzin, J. F. Troncoso, M. Liyanage, A. V. Druzhinin, L. P. H. Jeurgens, C. Cancellieri, V. Turlo, Experimental and ab initio derivation of interface stress in nanomultilayered coatings: Application to immiscible Cu/W system with variable in-plane stress, Applied Surface Science 661, 159994 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Turlo / Project(s): P1
C. Malica, N. Marzari, Teaching oxidation states to neural networks, arXiv:2412.01652 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P2
A. Marrazzo, S. Beck, E. R. Margine, N. Marzari, A. A. Mostofi, J. Qiao, I. Souza, S. S. Tsirkin, J. R. Yates, G. Pizzi, Wannier-function software ecosystem for materials simulations, Reviews of Modern Physics 96, 045008 (2024). [Open Access URL]
Group(s): Marzari, Pizzi / Project(s): P3, P4
L. Mauron, Z. Denis, J. Nys, G. Carleo, Predicting Topological Entanglement Entropy in a Rydberg analog simulator, arXiv:2406.19872 (2024). [Open Access URL]
Dataset on Zenodo.
Group(s): Carleo / Project(s): QS
F. Metz, G. Pescia, G. Carleo, Simulating continuous-space systems with quantum-classical wave functions, arXiv:2409.06415 (2024). [Open Access URL]
Dataset on GitHub.
Group(s): Carleo / Project(s): QS
A. Miessen, D. J. Egger, I. Tavernelli, G. Mazzola, Benchmarking Digital Quantum Simulations Above Hundreds of Qubits Using Quantum Critical Dynamics, PRX Quantum 5, 040320 (2024). [Open Access URL]
Group(s): Tavernelli / Project(s): QS
L. Monacelli, N. Marzari, Electrostatic interactions in atomistic and machine-learned potentials for polar materials, arXiv:2412.01642 (2024). [Open Access URL]
Group(s): Marzari / Project(s): P2
Y. L. Müller, A. R. Natarajan, Constructing multicomponent cluster expansions with machine-learning and chemical embedding, arXiv:2409.06071 (2024). [Open Access URL]
Group(s): Raju Natarajan / Project(s): P1
Y. Muller, A. Antušek, L. P. H. Jeurgens, V. Turlo, Anomalously low vacancy formation energies and migration barriers at Cu/AlN interfaces from ab initio calculations, Scripta Materalia 248, 116126 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Turlo / Project(s): P1
R. Mushkaev, F. Petocchi, V. Christiansson, P. Werner, Internal consistency of multi-tier GW+EDMFT, npj Computational Materials 10, 182 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Werner / Project(s): ASM
S. Muy, T. L. Mercier, M. Dufour, M. Braida, A. A. Emery, N. Marzari, Optimizing ionic conductivity of lithium in Li₇PS₆ argyrodite via dopant engineering, arXiv:2407.15258 (2024). [Open Access URL]
Group(s): Marzari / Project(s): P4
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
C. W. Nicholson, F. Petocchi, B. Salzmann, C. Witteveen, M. Rumo, G. Kremer, O. Ivashko, F. O. von Rohr, P. Werner, C. Monney, Gap collapse and flat band induced by uniaxial strain in 1T-TaS₂, Physical Review B 109, 035167 (2024).[Open Access URL]
Group(s): Werner / Project(s): ASM
J. Nys, G. Pescia, A. Sinibaldi, G. Carleo, Ab-initio variational wave functions for the time-dependent many-electron Schrödinger equation, Nature Communications 15, 9404 (2024). [Open Access URL]
Dataset on figshare.
Group(s): Carleo / Project(s): P2
N. Oinonen, A. V. Yakutovich, A. Gallardo, M. Ondráček, P. Hapala, O. Krejčí, Advancing scanning probe microscopy simulations: A decade of development in probe-particle models, Computer Physics Communications 305, 109341 (2024). [Open Access URL]
Dataset on Zenodo.
Group(s): Pignedoli / Project(s): P4
M. L. Perrin, A. Jayaraj, B. Ghawri, K. Watanabe, T. Taniguchi, D. Passerone, M. Calame, J. Zhang, Electric field tunable bandgap in twisted double trilayer graphene, npj 2D Materials and Applications 8, 14 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Passerone / Project(s): ASM
L. Ponet, E. Di Lucente, N. Marzari, The energy landscape of magnetic materials, npj Computational Materials 10, 151 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
Y. Schubert, S. Luber, N. Marzari, E. Linscott, Predicting electronic screening for fast Koopmans spectral functional calculations, npj Computational Materials 10, 299 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
J. Schuhmacher, M. Ballarin, A. Baiardi, G. Magnifico, F. Tacchino, S. Montangero, I. Tavernelli, Hybrid tree tensor networks for quantum simulation, arXiv:2404.05784 (2024). [Open Access URL]
Group(s): Tavernelli / Project(s): QS
Y. Shin, E. D. Lucente, N. Marzari, L. Monacelli, The thermodynamics of CaSiO₃ in Earth's lower mantle, arXiv:2411.18489 (2024). [Open Access URL]
Group(s): Marzari / Project(s): P1
M. Stojkovic, E. Linscott, N. Marzari, Predicting the suitability of photocatalysts for water splitting using Koopmans spectral functionals: The case of TiO₂ polymorphs, arXiv:2412.17488 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
P. Tashev, S. Petrov, F. Metz, M. Bukov, Reinforcement Learning to Disentangle Multiqubit Quantum States from Partial Observations, arXiv:2406.07884 (2024). [Open Access URL]
Dataset on GitHub.
Group(s): Carleo / Project(s): QS
J. F. Troncoso, G. Lorenzin, C. Cancellieri, V. Turlo, Explaining the effect of in-plane strain on thermal degradation kinetics of Cu/W nano-multilayers, Scripta Materalia 242, 115902 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Turlo / Project(s): P1
P. van Gerwen, K. R. Briling, Y. Calvino Alonso, M. Franke, C. Corminboeuf, Benchmarking machine-readable vectors of chemical reactions on computed activation barriers, Digital Discovery 3, 932–943 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Corminboeuf / Project(s): P2
D. Wu, R. Rossi, F. Vicentini, N. Astrakhantsev, F. Becca, X. Cao, J. Carrasquilla, F. Ferrari, A. Georges, M. Hibat-Allah, M. Imada, A. M. Läuchli, G. Mazzola, A. Mezzacapo, A. Millis, J. R. Moreno, T. Neupert, Y. Nomura, J. Nys, O. Parcollet, R. Pohle, I. Romero, M. Schmid, J. M. Silvester, S. Sorella, L. F. Tocchio, L. Wang, S. R. White, A. Wietek, Q. Yang, Y. Yang, S. Zhang, G. Carleo, Variational benchmarks for quantum many-body problems, Science 386, 296–301 (2024). [Open Access URL]
Dataset on Zenodo.
Group(s): Carleo / Project(s): P2, QS
Y. Yen, G. Parusa, M. Schüler, First-principle tight-binding approach to angle-resolved photoemission spectroscopy simulations: importance of light-matter gauge and ubiquitous interference effects, arXiv:2402.14496 (2024). [Open Access URL]
Group(s): Schueler / Project(s): ASM
Y. Yen, J. A. Krieger, M. Yao, I. Robredo, K. Manna, Q. Yang, E. C. McFarlane, C. Shekhar, H. Borrmann, S. Stolz, R. Widmer, O. Gröning, V. N. Strocov, S. S. P. Parkin, C. Felser, M. G. Vergniory, M. Schüler, N. B. M. Schröter, Controllable orbital angular momentum monopoles in chiral topological semimetals, Nature Physics 20, 1912 (2024). [Open Access URL]
Dataset on Edmond.
Group(s): Schueler / Project(s): ASM
A. Zadoks, A. Marrazzo, N. Marzari, Spectral Operator Representations, npj Computational Materials 10, 278 (2024).[Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P2
C. Zhao, L. Yang, J. C. G. Henriques, M. Ferri-Cortés, G. Catarina, C. A. Pignedoli, J. Ma, X. Feng, P. Ruffieux, J. Fernández-Rossier, R. Fasel, Gapless spin excitations in nanographene-based antiferromagnetic spin-½ Heisenberg chains, arXiv:2408.10045 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pignedoli / Project(s): P4
C. Zhao, D. D. Bhagwandin, W. Xu, P. Ruffieux, S. I. Khan, C. A. Pignedoli, R. Fasel, Y. Rubin, Dramatic Acceleration of the Hopf Cyclization on Gold(111): From Enediynes to Peri-Fused Diindenochrysene Graphene Nanoribbons, Journal of the American Chemical Society 146, 2474–2483 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pignedoli / Project(s): P4
C. Zhao, Q. Huang, L. Valenta, K. Eimre, L. Yang, A. V. Yakutovich, W. Xu, J. Ma, X. Feng, M. Juríček, R. Fasel, P. Ruffieux, C. A. Pignedoli, Tailoring Magnetism of Graphene Nanoflakes via Tip-Controlled Dehydrogenation, Physical Review Letters 132, 046201 (2024). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pignedoli / Project(s): P4