2023

V. Eyert, J. Wormald, W. A. Curtin, E. Wimmer, Machine-learned interatomic potentials: Recent developments and prospective applications, Journal of Materials Research 38, 5079 (2023). [Open Access URL]
Group(s): Curtin / Project(s): P1
G. Gebreyesus, L. Bastonero, M. Kotiuga, N. Marzari, I. Timrov, Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO₃, Physical Review B 108, 235171 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
H. Gustafsson, M. Kozdra, B. Smit, S. Barthel, A. Mace, Predicting Ion Diffusion from the Shape of Potential Energy Landscapes, Journal of Chemical Theory and Computation 20, 18–29 (2023). [Open Access URL]
Group(s): Smit / Project(s): P1
C. Cheon, Z. Sun, J. Cao, J. F. G. Marin, M. Tripathi, K. Watanabe, T. Taniguchi, M. Luisier, A. Kis, Disorder-induced bulk photovoltaic effect in a centrosymmetric van der Waals material, npj 2D Materials and Applications 7, 74 (2023). [Open Access URL]
Group(s): Luisier / Project(s): ASM
D. Gosalbez-Martinez, A. Crepaldi, O. V. Yazyev, Diversity of radial spin textures in chiral materials, Physical Review B108, L201114 (2023). [Open Access URL]
Group(s): Yazyev / Project(s): DD6
C. Ricca, E. Skoropata, M. D. Rossell, R. Erni, U. Staub, U. Aschauer, Combined Theoretical and Experimental Study of the Moire Dislocation Network at the SrTiO₃-(La,Sr)(Al,Ta)O₃ Interface, ACS Applied Materials & Interfaces 15, 53678–53687 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Aschauer, Staub / Project(s): DD5
D. Santos-Cottin, I. Mohelský, J. Wyzula, F. Le Mardelé, I. Kapon, S. Nasrallah, N. Barišić, I. Živković, J. R. Soh, F. Guo, K. Rigaux, M. Puppin, J. H. Dil, B. Gudac, Z. Rukelj, M. Novak, A. B. Kuzmenko, C. C. Homes, T. Dietl, M. Orlita, A. Akrap, EuCd₂As₂: A Magnetic Semiconductor, Physical Review Letters 131, 186704 (2023). [Open Access URL]
Group(s): Akrap / Project(s): DD6
M. T. Vahdat, S. Li, S. Huang, L. Bondaz, N. Bonnet, K. Hsu, N. Marzari, K. V. Agrawal, Mechanistic Insights on Functionalization of Graphene with Ozone, The Journal of Physical Chemistry C 127, 22015–22022 (2023). [Open Access URL]
Group(s): Marzari / Project(s): P4
J. T. Blaskovits, R. Laplaza, S. Vela, C. Corminboeuf, Data‐Driven Discovery of Organic Electronic Materials Enabled by Hybrid Top‐Down/Bottom‐Up Design, Advanced Materials 2023, 2305602 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Corminboeuf / Project(s): P2
N. Krane, E. Turco, A. Bernhardt, D. Jacob, G. Gandus, D. Passerone, M. Luisier, M. Juríček, R. Fasel, J. Fernández-Rossier, P. Ruffieux, Exchange Interactions and Intermolecular Hybridization in a Spin-1/2 Nanographene Dimer, Nano Letters 23, 9353–9359 (2023). [Open Access URL]
Dataset on Zenodo.
Group(s): Luisier, Passerone / Project(s): ASM
E. Linscott, N. Colonna, R. De Gennaro, N. L. Nguyen, G. Borghi, A. Ferretti, I. Dabo, N. Marzari, koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals, Journal of Chemical Theory and Computation 19, 7097–7111 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
N. Astrakhantsev, G. Mazzola, I. Tavernelli, G. Carleo, Phenomenological theory of variational quantum ground-state preparation, Physical Review Research 5, 033225 (2023). [Open Access URL]
Group(s): Carleo, Tavernelli / Project(s): QS
L. Binci, M. Kotiuga, I. Timrov, N. Marzari, Hybridization driving distortions and multiferroicity in rare-earth nickelates, Physical Review Research 5, 033146 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
N. Dongfang, Y. S. Al-Hamdani, M. Iannuzzi, Understanding the role of oxygen-vacancy defects in Cu₂O(111) from first-principle calculations, Electronic Structure 5, 035001 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Hutter / Project(s): DD4
G. Gentinetta, F. Metz, G. Carleo, Overhead-constrained circuit knitting for variational quantum dynamics, arXiv:2309.07857 (2023). [Open Access URL]
Dataset on GitHub.
Group(s): Carleo / Project(s): QS
D. Grassano, D. Campi, A. Marrazzo, N. Marzari, Complementary screening for quantum spin Hall insulators in two-dimensional exfoliable materials, Physical Review Materials 7, 094202 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): DD3
C. Ma, F. Pietrucci, W. Andreoni, CO₂ Capture and Release in Amine Solutions: To What Extent Can Molecular Simulations Help Understand the Trends?, Molecules 28, 6447 (2023). [Open Access URL]
Group(s): Andreoni / Project(s): VP2
M. R. Niazi, W. A. Curtin, Solute strengthening of edge prism dislocations in Mg alloys, European Journal of Mechanics - A/Solids (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Curtin / Project(s): P1
J. F. Troncoso, Y. Hu, N. M. della Ventura, A. Sharma, X. Maeder, V. Turlo, Machine learning of twin/matrix interfaces from local stress field, Computational Materials Science 228, 112322 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Turlo / Project(s): P1
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, Acta Materialia, Inc. First Look (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Turlo / Project(s): P1
B. Yin, L. Li, S. Drescher, S. Seils, S. Nag, J. Freudenberger, W. A. Curtin, Solute misfit and solute interaction effects on strengthening: A case study in AuNi, Acta Materialia 257, 119118 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Curtin / Project(s): P1
F. Bigi, G. Fraux, N. J. Browning, M. Ceriotti, Fast evaluation of spherical harmonics with sphericart, The Journal of Chemical Physics 159, 064802 (2023). [Open Access URL]
Dataset on GitHub.
Group(s): Ceriotti / Project(s): P2
N. Biniskos, F. J. dos Santos, M. d. S. Dias, S. Raymond, K. Schmalzl, P. Steffens, J. Persson, N. Marzari, S. Blügel, S. Lounis, T. Brückel, An overview of the spin dynamics of antiferromagnetic Mn₅Si₃, APL Materials 11, 081103 (2023).[Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
E. Di Lucente, M. Simoncelli, N. Marzari, Crossover from Boltzmann to Wigner thermal transport in thermoelectric skutterudites, Physical Review Research 5, 033125 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
P. Gäumann, D. Ferri, D. Sheptyakov, J. A. van Bokhoven, P. Rzepka, M. Ranocchiari, In Situ Neutron Diffraction of Zn-MOF-74 Reveals Nanoconfinement-Induced Effects on Adsorbed Propene, The Journal of Physical Chemistry C 127, 16636 (2023). [Open Access URL]
Group(s): Ranocchiari / Project(s): DD4
W. Huang, O. Braun, D. I. Indolese, G. Borin Barin, G. Gandus, M. Stiefel, A. Olziersky, K. Müllen, M. Luisier, D. Passerone, P. Ruffieux, C. Schönenberger, K. Watanabe, T. Taniguchi, R. Fasel, J. Zhang, M. Calame, M. L. Perrin, Edge Contacts to Atomically Precise Graphene Nanoribbons, ACS Nano 17, 18706–18715 (2023). [Open Access URL]
Group(s): Luisier, Passerone / Project(s): ASM
C. Ricca, T. Blandenier, V. Werner, X. Wang, S. Pokrant, U. Aschauer, Conversion of La₂Ti₂O₇ to LaTiO₂N via ammonolysis: a first-principles investigation, Physical Chemistry Chemical Physics 25, 20575–20584 (2023). [Open Access URL]
Group(s): Aschauer / Project(s): DD5
D. W. Tam, N. Colonna, N. Kumar, C. Piamonteze, F. Alarab, V. N. Strocov, A. Cervellino, T. Fennell, D. J. Gawryluk, E. Pomjakushina, Y. Soh, M. Kenzelmann, Charge fluctuations in the intermediate-valence ground state of SmCoIn₅, Communications Physics 6, 223 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Kenzelmann, Pizzi / Project(s): P4, OSP
L. Clarté, B. Loureiro, F. Krzakala, L. Zdeborová, Expectation consistency for calibration of neural networks, 216, 443–453 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Zdeborova / Project(s): P2
M. O. Soldini, F. Kuester, G. Wagner, S. Das, A. Aldarawsheh, R. Thomale, S. Lounis, S. S. P. Parkin, P. Sessi, T. Neupert, Two-dimensional Shiba lattices as a possible platform for crystalline topological superconductivity, Nature Physics19, 1848 (2023). [Open Access URL]
Dataset on Figshare.
Group(s): Neupert / Project(s): DD6
M. Thurlemann, S. Riniker, Energy-based clustering: Fast and robust clustering of data with known likelihood functions, The Journal of Chemical Physics 159, 024105 (2023). [Open Access URL]
Dataset on GitHub.
Group(s): Riniker / Project(s): DD1
D. Campi, N. Mounet, M. Gibertini, G. Pizzi, N. Marzari, Expansion of the Materials Cloud 2D Database, ACS Nano 17, 11268–11278 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari, Pizzi / Project(s): P3, P4
P. Delugas, O. Baseggio, I. Timrov, S. Baroni, T. Gorni, Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI₃ two-dimensional magnets, Physical Review B 107, 214452 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
T. Gorni, O. Baseggio, P. Delugas, I. Timrov, S. Baroni, First-principles study of the gap in the spin excitation spectrum of the CrI₃ honeycomb ferromagnet, Physical Review B 107, L220410 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
F. Le Mardelé, J. Wyzula, I. Mohelsky, S. Nasrallah, M. Loh, S. Ben David, O. Toledano, D. Tolj, M. Novak, G. Eguchi, S. Paschen, N. Barišić, J. Chen, A. Kimura, M. Orlita, Z. Rukelj, A. Akrap, D. Santos-Cottin, Evidence for three-dimensional Dirac conical bands in TlBiSSe by optical and magneto-optical spectroscopy, Physical Review B 107, L241101 (2023).[Open Access URL]
Group(s): Akrap / Project(s): DD6
S. Muy, C. Johnston, N. Marzari, AiiDA-defects: an automated and fully reproducible workflow for the complete characterization of defect chemistry in functional materials, Electronic Structure 5, 024009 (2023). [Open Access URL]
Dataset on GitHub.
Group(s): Marzari / Project(s): P4
S. Beck, C. Ederer, Interfacial doping in LaVO₃/SrVO₃ multilayers from DFT plus DMFT, Physical Review Materials 7, 055003 (2023). [Open Access URL]
Group(s): Ederer / Project(s): DD5
M. Bonacci, J. Qiao, N. Spallanzani, A. Marrazzo, G. Pizzi, E. Molinari, D. Varsano, A. Ferretti, D. Prezzi, Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows, npj Computational Materials 9, 74 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pizzi / Project(s): P3
Z. Cheng, J. Backman, H. Zhang, H. Abuzaid, G. Li, Y. Yu, L. Cao, A. V. Davydov, M. Luisier, C. A. Richter, A. D. Franklin, Distinct Contact Scaling Effects in MoS₂ Transistors Revealed with Asymmetrical Contact Measurements, Advanced Materials 35, 202210916 (2023). [Open Access URL]
Group(s): Luisier / Project(s): ASM
F. J. dos Santos, N. Marzari, Fermi energy determination for advanced smearing techniques, Physical Review B 107, 195122 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
F. Giorgianni, B. Wehinger, S. Allenspach, N. Colonna, C. Vicario, P. Puphal, E. Pomjakushina, B. Normand, C. Rüegg, Ultrafast frustration breaking and magnetophononic driving of singlet excitations in a quantum magnet, Physical Review B 107, 184440 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Kenzelmann, Pizzi, Rueegg / Project(s): P4, OSP
S. Gramatte, L. P. H. Jeurgens, O. Politano, J. A. Simon Greminger, F. Baras, A. Xomalis, V. Turlo, Atomistic Simulations of the Crystalline-to-Amorphous Transformation of γ–Al₂O₃ Nanoparticles: Delicate Interplay between Lattice Distortions, Stresses, and Space Charges, Langmuir 39, 6301–6315 (2023). [Open Access URL]
Group(s): Turlo / Project(s): P1
L. Clarté, B. Loureiro, F. Krzakala, L. Zdeborová, On double-descent in uncertainty quantification in overparametrized models, 206, 7089–7125 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Zdeborova / Project(s): P2
C. Guo, A. Alexandradinata, C. Putzke, A. Estry, T. Tu, N. Kumar, F. Fan, S. Zhang, Q. Wu, O. V. Yazyev, K. R. Shirer, M. D. Bachmann, H. Peng, E. D. Bauer, F. Ronning, Y. Sun, C. Shekhar, C. Felser, P. J. W. Moll, Reply to: Low-frequency quantum oscillations in LaRhIn₅: Dirac point or nodal line?, Nature Communications 14, 2061 (2023). [Open Access URL]
Dataset on Zenodo.
Group(s): Yazyev / Project(s): DD6
C. Hsu, M. Rohde, G. Borin Barin, G. Gandus, D. Passerone, M. Luisier, P. Ruffieux, R. Fasel, H. S. J. van der Zant, M. El Abbassi, Platinum contacts for 9-atom-wide armchair graphene nanoribbons, Applied Physics Letters 122, 173104 (2023). [Open Access URL]
Group(s): Luisier, Passerone / Project(s): ASM
N. Lopanitsyna, G. Fraux, M. A. Springer, S. De, M. Ceriotti, Modeling high-entropy transition metal alloys with alchemical compression, Physical Review Materials 7, 045802 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): P2
S. Poncé, M. Royo, M. Stengel, N. Marzari, M. Gibertini, Long-range electrostatic contribution to electron-phonon couplings and mobilities of two-dimensional and bulk materials, Physical Review B 107, 155424 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): DD3
S. Poncé, M. Royo, M. Gibertini, N. Marzari, M. Stengel, Accurate Prediction of Hall Mobilities in Two-Dimensional Materials through Gauge-Covariant Quadrupolar Contributions, Physical Review Letters 130, 166301 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): DD3
Y. Schubert, N. Marzari, E. Linscott, Testing Koopmans spectral functionals on the analytically solvable Hooke's atom, The Journal of Chemical Physics 158, 144113 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
G. Winkens, A. Kauffmann, J. Herrmann, A. K. Czerny, S. Obert, S. Seils, T. Boll, C. Baruffi, Y. Rao, W. A. Curtin, R. Schwaiger, M. Heilmaier, The influence of lattice misfit on screw and edge dislocation-controlled solid solution strengthening in Mo-Ti alloys, Communications Materials 4, 26 (2023). [Open Access URL]
Dataset on KITopen.
Group(s): Curtin / Project(s): P1
S. Zhang, B. Xie, Q. Wu, J. Liu, O. V. Yazyev, Chiral Decomposition of Twisted Graphene Multilayers with Arbitrary Stacking, Nano Letters 23, 2921–2926 (2023). [Open Access URL]
Group(s): Yazyev / Project(s): DD6
M. Hadjimichael, B. Mundet, C. Dominguez, A. Waelchli, G. De Luca, J. Spring, S. Jöhr, S. M. Walker, C. Piamonteze, D. T. L. Alexander, J. Triscone, M. Gibert, Competition between Carrier Injection and Structural Distortions in Electron-Doped Perovskite Nickelate Thin Films, Advanced Electronic Materials 9, 2201182 (2023). [Open Access URL]
Dataset on yareta.
Group(s): Gibert / Project(s): DD5
B. Huang, O. A. von Lilienfeld, J. T. Krogel, A. Benali, Toward DMC Accuracy Across Chemical Space with Scalable Δ-QML, Journal of Chemical Theory and Computation 19, 1711–1721 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): von Lilienfeld / Project(s): INC2
M. Ramakrishnan, Y. Joly, Q. N. Meier, M. Fechner, M. Porer, S. Parchenko, Y. W. Windsor, E. M. Bothschafter, F. Lichtenberg, U. Staub, Antiferromagnetic spin canting and magnetoelectric multipoles in h-YMnO₃, Physical Review Research 5, 013203 (2023). [Open Access URL]
Group(s): Staub / Project(s): DD5
E. Turco, A. Bernhardt, N. Krane, L. Valenta, R. Fasel, M. Juríček, P. Ruffieux, Observation of the Magnetic Ground State of the Two Smallest Triangular Nanographenes, JACS Au 3, 1358–1364 (2023). [Open Access URL]
Group(s): Fasel / Project(s): DD3
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, arXiv:2302.04919 (2023). [Open Access URL]
Dataset on Zenodo.
Group(s): Carleo / Project(s): QS
S. Barison, F. Vicentini, G. Carleo, Embedding Classical Variational Methods in Quantum Circuits, arXiv:2309.08666(2023). [Open Access URL]
Dataset on GitHub.
Group(s): Carleo / Project(s): QS
L. Bastonero, N. Marzari, Automated all-functionals infrared and Raman spectra, arXiv:2308.04308 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
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, arXiv:2308.09634 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Schueler, Werner / Project(s): ASM
J. Berges, N. Girotto, T. Wehling, N. Marzari, S. Poncé, Phonon Self-Energy Corrections: To Screen, or Not to Screen, Physical Review X 13, 041009 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
L. Binci, N. Marzari, Noncollinear DFT+U and Hubbard parameters with fully-relativistic ultrasoft pseudopotentials, Physical Review B 108, 115157 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
K. Biswas, D. Soler, S. Mishra, Q. Chen, X. Yao, A. Sánchez-Grande, K. Eimre, P. Mutombo, C. Martín-Fuentes, K. Lauwaet, J. M. Gallego, P. Ruffieux, C. A. Pignedoli, K. Müllen, R. Miranda, J. I. Urgel, A. Narita, R. Fasel, P. Jelínek, D. Écija, Steering Large Magnetic Exchange Coupling in Nanographenes near the Closed-Shell to Open-Shell Transition, Journal of the American Chemical Society 145, 2968–2974 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pignedoli / Project(s): P4
R. K. Cersonsky, M. Pakhnova, E. A. Engel, M. Ceriotti, A data-driven interpretation of the stability of organic molecular crystals, Chemical Science 14, 1272–1285 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): P2, DD1
J. Chen, F. Petocchi, V. Christiansson, P. Werner, Nature of the photo-induced metallic state in monoclinic VO₂, arXiv:2310.18195 (2023). [Open Access URL]
Group(s): Werner / Project(s): ASM
Q. Chen, M. Di Giovannantonio, K. Eimre, J. I. Urgel, P. Ruffieux, C. A. Pignedoli, K. Müllen, R. Fasel, A. Narita, On-Surface Interchain Coupling and Skeletal Rearrangement of Indenofluorene Polymers, Macromolecular Chemistry and Physics 224, 2300345 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pignedoli / Project(s): P4
T. Chiarotti, A. Ferretti, N. Marzari, Energies and spectra of solids from the algorithmic inversion of localized GW, arXiv:2302.12193 (2023). [Open Access URL]
Group(s): Marzari / Project(s): P4
V. Christiansson, P. Werner, Quaternary borocarbides: a testbed for DFT for superconductors, arXiv:2310.03723 (2023).[Open Access URL]
Group(s): Werner / Project(s): ASM
V. Christiansson, F. Petocchi, P. Werner, Correlated electronic structure of La₃Ni₂O₇ under pressure, Physical Review Letters 131, 206501 (2023). [Open Access URL]
Group(s): Werner / Project(s): ASM
C. Cignarella, D. Campi, N. Marzari, Searching for the thinnest metallic wire, arXiv:2312.16968 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
E. Cignoni, D. Suman, J. Nigam, L. Cupellini, B. Mennucci, M. Ceriotti, Electronic excited states from physically-constrained machine learning, arXiv:2311.00844 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): P2
M. Cordova, L. Emsley, Chemical Shift-Dependent Interaction Maps in Molecular Solids, Journal of the American Chemical Society 145, 16109 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Emsley / Project(s): DD1
M. Cordova, P. Moutzouri, S. O. N. Lill, A. Cousen, M. Kearns, S. T. Norberg, A. S. Ankarberg, J. McCabe, A. C. Pinon, S. Schantz, L. Emsley, Atomic-level structure determination of amorphous molecular solids by NMR, Nature Communications 14, 5138 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Emsley / Project(s): DD1
W. Dobrautz, I. O. Sokolov, K. Liao, P. López Ríos, M. Rahm, A. Alavi, I. Tavernelli, Ab Initio Transcorrelated Method enabling accurate Quantum Chemistry on near-term Quantum Hardware, arXiv:2303.02007 (2023). [Open Access URL]
Group(s): Tavernelli / Project(s): QS
M. dos Santos Dias, N. Biniskos, F. J. dos Santos, K. Schmalzl, J. Persson, F. Bourdarot, N. Marzari, S. Blügel, T. Brückel, S. Lounis, Topological magnons driven by the Dzyaloshinskii-Moriya interaction in the centrosymmetric ferromagnet Mn₅Ge₃, Nature Communications 14, 7321 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
D. J. Egger, C. Capecci, B. Pokharel, P. K. Barkoutsos, L. E. Fischer, L. Guidoni, I. Tavernelli, Pulse variational quantum eigensolver on cross-resonance-based hardware, Physical Review Research 5, 033159 (2023). [Open Access URL]
Group(s): Tavernelli / Project(s): QS
P. Gäumann, T. Rohrbach, L. Artiglia, D. Ongari, B. Smit, J. A. van Bokhoven, M. Ranocchiari, Tandem Hydroformylation-Aldol Condensation Reaction Enabled by Zn-MOF-74, Chemistry–A European Journal 29, e202300939 (2023). [Open Access URL]
Group(s): Smit / Project(s): P1
E. Gazzarrini, R. K. Cersonsky, M. Bercx, C. S. Adorf, N. Marzari, The rule of four: anomalous stoichiometries of inorganic compounds, arXiv:2307.14742 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
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, arXiv:2303.03332 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
G. Gentinetta, D. Sutter, C. Zoufal, B. Fuller, S. Woerner, Quantum Kernel Alignment with Stochastic Gradient Descent, 256–262 (2023). [Open Access URL]
Dataset on Zenodo.
Group(s): Carleo / Project(s): QS
L. Gigli, D. Tisi, F. Grasselli, M. Ceriotti, Mechanism of charge transport in lithium thiophosphate, arXiv:2310.15679(2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): P2
L. Gigli, A. Goscinski, M. Ceriotti, G. A. Tribello, Modeling the ferroelectric phase transition in barium titanate with DFT accuracy and converged sampling, arXiv:2310.12579 (2023). [Open Access URL]
Group(s): Ceriotti / Project(s): P2
D. Grassano, N. Marzari, D. Campi, High-throughput screening of Weyl semimetals, arXiv:2308.01663 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
K. M. Jablonka, Q. Ai, A. Al-Feghali, S. Badhwar, J. D. Bocarsly, A. M. Bran, S. Bringuier, L. C. Brinson, K. Choudhary, D. Circi, S. Cox, W. A. de Jong, M. L. Evans, N. Gastellu, J. Genzling, M. V. Gil, A. K. Gupta, Z. Hong, A. Imran, S. Kruschwitz, A. Labarre, J. Lála, T. Liu, S. Ma, S. Majumdar, G. W. Merz, N. Moitessier, E. Moubarak, B. Mouriño, B. Pelkie, M. Pieler, M. C. Ramos, B. Ranković, S. G. Rodriques, J. N. Sanders, P. Schwaller, M. Schwarting, J. Shi, B. Smit, B. E. Smith, J. Van Herck, C. Völker, L. Ward, S. Warren, B. Weiser, S. Zhang, X. Zhang, G. A. Zia, A. Scourtas, K. J. Schmidt, I. Foster, A. D. White, B. Blaiszik, 14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon, Digital Discovery 2, 1233–1250 (2023). [Open Access URL]
Group(s): Smit / Project(s): P1
A. C. P. Jain, M. Ceriotti, W. A. Curtin, Natural aging and vacancy trapping in Al-6xxx, Journal of Materials Research 38, 5171–5187 (2023). [Open Access URL]
Group(s): Ceriotti, Curtin / Project(s): P1, P2
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 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pignedoli / Project(s): P4
A. Kinikar, X. Xu, M. D. Giovannantonio, O. Gröning, K. Eimre, C. A. Pignedoli, K. Müllen, A. Narita, P. Ruffieux, R. Fasel, On-Surface Synthesis of Edge-Extended Zigzag Graphene Nanoribbons, Advanced Materials 35, 2306311 (2023).[Open Access URL]
Dataset on Materials Cloud.
Group(s): Pignedoli / Project(s): P4
A. Kovyrshin, M. Skogh, A. Broo, S. Mensa, E. Satin, J. Crain, I. Tavernelli, A quantum computing implementation of nuclear-electronic orbital (NEO) theory: Toward an exact pre-Born–Oppenheimer formulation of molecular quantum systems, The Journal of Chemical Physics 158, 214119 (2023). [Open Access URL]
Group(s): Tavernelli / Project(s): QS
A. Kovyrshin, M. Skogh, L. Tornberg, A. Broo, S. Mensa, E. Sahin, B. C. B. Symons, J. Crain, I. Tavernelli, Nonadiabatic Nuclear–Electron Dynamics: A Quantum Computing Approach, The Journal of Physical Chemistry Letters 14, 7065–7072 (2023). [Open Access URL]
Group(s): Tavernelli / Project(s): QS
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, ChemRxiv. Preprint. (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari, Pizzi / Project(s): P3, P4
I. Nha Minh Le, O. Kiss, J. Schuhmacher, I. Tavernelli, F. Tacchino, Symmetry-invariant quantum machine learning force fields, arXiv:2311.11362 (2023). [Open Access URL]
Group(s): Tavernelli / Project(s): QS
Y. Lee, J. Cao, M. Luisier, Atomistic Simulation of Nanoscale Devices, IEEE Nanotechnology Magazine 17, 4–14 (2023).[Open Access URL]
Group(s): Luisier / Project(s): ASM
D. Linteau, S. Barison, N. Lindner, G. Carleo, Adaptive projected variational quantum dynamics, arXiv:2307.03229(2023). [Open Access URL]
Dataset on GitHub.
Group(s): Carleo / Project(s): QS
M. Luisier, C. Klinkert, S. Fiore, J. Backman, Y. Lee, C. Stieger, S. Àron, Field-Effect Transistors Based on 2D Materials: A Modeling Perspective, 33–78 (2023). [Open Access URL]
Group(s): Luisier / Project(s): ASM
E. Macke, I. Timrov, N. Marzari, L. C. Ciacchi, Orbital-resolved DFT+ U for molecules and solids, arXiv:2312.13580(2023). [Open Access URL]
Group(s): Marzari / Project(s): P4
M. John, J. Schuhmacher, P. Barkoutsos, I. Tavernelli, F. Tacchino, Optimizing Quantum Classification Algorithms on Classical Benchmark Datasets, Entropy 25, 860 (2023). [Open Access URL]
Group(s): Tavernelli / Project(s): QS
A. Marrazzo, S. Beck, E. R. Margine, N. Marzari, A. A. Mostofi, J. Qiao, I. Souza, S. S. Tsirkin, J. R. Yates, G. Pizzi, The Wannier-Functions Software Ecosystem for Materials Simulations, arXiv:2312.10769 (2023). [Open Access URL]
Group(s): Marzari, Pizzi / Project(s): P3, P4
A. Mazitov, M. A. Springer, N. Lopanitsyna, G. Fraux, S. De, M. Ceriotti, Surface segregation in high-entropy alloys from alchemical machine learning, arXiv:2310.07604 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): P2
I. Mohelsky, J. Wyzula, B. A. Piot, G. D. Gu, Q. Li, A. Akrap, M. Orlita, Temperature dependence of the energy band gap in ZrTe₅: Implications for the topological phase, Physical Review B 107, L041202 (2023). [Open Access URL]
Group(s): Akrap / Project(s): DD6
B. Mourino, K. M. Jablonka, A. Ortega-Guerrero, B. Smit, In Search of Covalent Organic Framework Photocatalysts: A DFT-Based Screening Approach, Advanced Functional Materials 33, 2301594 (2023). [Open Access URL]
Dataset on Zenodo.
Group(s): Smit / Project(s): P1
P. Moutzouri, M. Cordova, B. S. de Almeida, D. Torodii, L. Emsley, Two-dimensional Pure Isotropic Proton Solid State NMR, Angewandte Chemie International Edition 62, e202301963 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Emsley / Project(s): DD1
L. Nagano, A. Miessen, T. Onodera, I. Tavernelli, F. Tacchino, K. Terashi, Quantum data learning for quantum simulations in high-energy physics, Physical Review Research 5, 043250 (2023). [Open Access URL]
Group(s): Tavernelli / Project(s): QS
J. Nigam, S. N. Pozdnyakov, K. K. Huguenin-Dumittan, M. Ceriotti, Completeness of Atomic Structure Representations, arXiv:2302.14770 (2023). [Open Access URL]
Dataset on Zenodo.
Group(s): Ceriotti / Project(s): P2
A. Nykänen, A. Miller, W. Talarico, S. Knecht, A. Kovyrshin, M. Skogh, L. Tornberg, A. Broo, S. Mensa, B. C. B. Symons, E. Sahin, J. Crain, I. Tavernelli, F. Pavošević, Toward Accurate Post-Born–Oppenheimer Molecular Simulations on Quantum Computers: An Adaptive Variational Eigensolver with Nuclear-Electronic Frozen Natural Orbitals, Journal of Chemical Theory and Computation 19, 9269 (2023). [Open Access URL]
Group(s): Tavernelli / Project(s): QS
F. Pavošević, I. Tavernelli, A. Rubio, Spin-Flip Unitary Coupled Cluster Method: Toward Accurate Description of Strong Electron Correlation on Quantum Computers, The Journal of Physical Chemistry Letters 14, 7876–7882 (2023). [Open Access URL]
Group(s): Tavernelli / Project(s): QS
G. Pescia, J. Nys, J. Kim, A. Lovato, G. Carleo, Message-Passing Neural Quantum States for the Homogeneous Electron Gas, arXiv:2305.07240 (2023). [Open Access URL]
Group(s): Carleo / Project(s): P2
F. Petocchi, J. Chen, J. Li, M. Eckstein, P. Werner, Photoinduced charge dynamics in 1T-TaS₂, Physical Review B 107, 165102 (2023). [Open Access URL]
Group(s): Werner / Project(s): ASM
L. Ponet, E. D. Lucente, N. Marzari, The Energy Landscape of Magnetic Materials, PREPRINT available at Research Square (2023). [Open Access URL]
Group(s): Marzari / Project(s): P4
S. N. Pozdnyakov, M. Ceriotti, Smooth, exact rotational symmetrization for deep learning on point clouds, arXiv:2305.19302 (2023). [Open Access URL]
Group(s): Ceriotti / Project(s): P2
J. Qiao, G. Pizzi, N. Marzari, Projectability disentanglement for accurate and automated electronic-structure Hamiltonians, npj Computational Materials 9, 208 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari, Pizzi / Project(s): P3, P4
J. Qiao, G. Pizzi, N. Marzari, Automated mixing of maximally localized Wannier functions into target manifolds, npj Computational Materials 9, 206 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari, Pizzi / Project(s): P3, P4
N. Rivano, N. Marzari, T. Sohier, Density-functional perturbation theory for one-dimensional systems: implementation and relevance for phonons and electron-phonon interactions, arXiv:2310.03907 (2023). [Open Access URL]
Group(s): Marzari / Project(s): DD3
N. Rivano, N. Marzari, T. Sohier, Infrared-active phonons in one-dimensional materials and their spectroscopic signatures, npj Computational Materials 9, 194 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): DD3
M. Rossmannek, F. Pavošević, A. Rubio, I. Tavernelli, Quantum Embedding Method for the Simulation of Strongly Correlated Systems on Quantum Computers, The Journal of Physical Chemistry Letters 14, 3491–3497 (2023). [Open Access URL]
Group(s): Tavernelli / Project(s): QS
M. Thuerlemann, L. Boselt, S. Riniker, Regularized by Physics: Graph Neural Network Parametrized Potentials for the Description of Intermolecular Interactions, Journal of Chemical Theory and Computation 19, 562–579 (2023). [Open Access URL]
Dataset on ETHZ Research Collection.
Group(s): Riniker / Project(s): DD1
I. Timrov, M. Kotiuga, N. Marzari, Unraveling the effects of inter-site Hubbard interactions in spinel Li-ion cathode materials, Physical Chemistry Chemical Physics 25, 9061–9072 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
P. van Gerwen, K. R. Briling, Y. Calvino Alonso, M. Franke, C. Corminboeuf, Benchmarking machine-readable vectors of chemical re- actions on computed activation barriers, ChemRxiv. Preprint. (2023). [Open Access URL]
Group(s): Corminboeuf / Project(s): P2
M. Vanzini, N. Marzari, Towards a minimal description of dynamical correlation in metals, arXiv:2309.12144 (2023).[Open Access URL]
Group(s): Marzari / Project(s): P4
M. Cordova, P. Moutzouri, B. Simões de Almeida, D. Torodii, L. Emsley, Pure Isotropic Proton NMR Spectra in Solids using Deep Learning, Angewandte Chemie International Edition 2023, e202216607 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Emsley / Project(s): DD1

D. Du, T. J. Baird, S. Bonella, G. Pizzi, OSSCAR, an Open Platform for Collaborative Development of Computational Tools for Education in Science, Computer Physics Communications 282, 108546 (2023). [Open Access URL]
Dataset on Mendeley.
Group(s): Bonella, Pizzi / Project(s): P3
G. Gandus, D. Passerone, R. Stadler, M. Luisier, A. Valli, Strongly correlated physics in organic open-shell quantum systems, arXiv:2301.00282 (2023). [Open Access URL]
Group(s): Luisier, Passerone / Project(s): ASM
G. Gandus, Y. Lee, L. Deuschle, D. Passerone, M. Luisier, Efficient and accurate defect level modeling in monolayer MoS₂ via GW+DFT with open boundary conditions, Solid-State Electronics 199, 108499 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Luisier, Passerone / Project(s): ASM
D. Hua, J. Huang, E. Fabbri, M. Rafique, B. Song, Development of Anion Exchange Membrane Water Electrolysis and the Associated Challenges: A Review, ChemElectroChem 10, e202200999 (2023). [Open Access URL]
Group(s): Fabbri / Project(s): DD4
X. Liu, M. R. Niazi, T. Liu, B. Yin, W. A. Curtin, A low-temperature prismatic slip instability in Mg understood using machine learning potentials, Acta Materialia 243, 118490 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Curtin / Project(s): P1
G. Materzanini, T. Chiarotti, N. Marzari, Solids that are also liquids: Elastic tensors of superionic materials, npj Computational Materials 9, 10 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): INC1
M. Schüler, T. Schmitt, P. Werner, Probing magnetic orbitals and Berry curvature with circular dichroism in resonant inelastic X-ray scattering, npj Quantum Materials 8, 6 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Schueler, Werner / Project(s): ASM