2025

L. Monacelli, A. Siciliano, N. Marzari, Unified quantum framework for electrons and ions: The self-consistent harmonic approximation on a neural network curved manifold, Physical Review Research 7, 043277 (2025). [Open Access URL]
Group(s): Marzari / Project(s): P4
I. Batatia, P. Benner, Y. Chiang, A. M. Elena, D. P. Kovács, J. Riebesell, X. R. Advincula, M. Asta, M. Avaylon, W. J. Baldwin, F. Berger, N. Bernstein, A. Bhowmik, F. Bigi, S. M. Blau, V. Cărare, M. Ceriotti, S. Chong, J. P. Darby, S. De, F. Della Pia, V. L. Deringer, R. Elijošius, Z. El-Machachi, E. Fako, F. Falcioni, A. C. Ferrari, J. L. A. Gardner, M. J. Gawkowski, A. Genreith-Schriever, J. George, R. E. A. Goodall, J. Grandel, C. P. Grey, P. Grigorev, S. Han, W. Handley, H. H. Heenen, K. Hermansson, C. H. Ho, S. Hofmann, C. Holm, J. Jaafar, K. S. Jakob, H. Jung, V. Kapil, A. D. Kaplan, N. Karimitari, J. R. Kermode, P. Kourtis, N. Kroupa, J. Kullgren, M. C. Kuner, D. Kuryla, G. Liepuoniute, C. Lin, J. T. Margraf, I. Magdău, A. Michaelides, J. H. Moore, A. A. Naik, S. P. Niblett, S. W. Norwood, N. O'Neill, C. Ortner, K. A. Persson, K. Reuter, A. S. Rosen, L. A. M. Rosset, L. L. Schaaf, C. Schran, B. X. Shi, E. Sivonxay, T. K. Stenczel, C. Sutton, V. Svahn, T. D. Swinburne, J. Tilly, C. van der Oord, S. Vargas, E. Varga-Umbrich, T. Vegge, M. Vondrák, Y. Wang, W. C. Witt, T. Wolf, F. Zills, G. Csányi, A foundation model for atomistic materials chemistry, The Journal of Chemical Physics 163, 184110 (2025).[Open Access URL]
Dataset on GitHub.
Group(s): Ceriotti / Project(s): P2
A. Mazitov, S. Chorna, G. Fraux, M. Bercx, G. Pizzi, S. De, M. Ceriotti, Massive Atomic Diversity: a compact universal dataset for atomistic machine learning, Scientific Data 12, 1857 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti, Pizzi / Project(s): P2, P3
A. Mazitov, F. Bigi, M. Kellner, P. Pegolo, D. Tisi, G. Fraux, S. Pozdnyakov, P. Loche, M. Ceriotti, PET-MAD as a lightweight universal interatomic potential for advanced materials modeling, Nature Communications 16, 10653 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): P2
Y. Shin, E. Di Lucente, N. Marzari, L. Monacelli, The thermodynamics of CaSiO₃ perovskite in Earth's lower mantle, Physical Review B 112, 174113 (2025). [Open Access URL]
Group(s): Marzari / Project(s): P4
N. Biniskos, F. J. d. Santos, M. Stekiel, K. Schmalzl, E. Ressouche, D. Sviták, A. Labh, M. Vališka, N. Marzari, P. Čermák, Spin structures and phase diagrams of the spin-5/2 triangular lattice antiferromagnet Na₂BaMn(PO₄)₂ under magnetic field, Physical Review B 112, 174429 (2025). [Open Access URL]
Dataset on figshare.
Group(s): Marzari / Project(s): P4
M. Domina, F. Bigi, P. Pegolo, M. Ceriotti, Representing spherical tensors with scalar-based machine-learning models, The Journal of Chemical Physics 163, 164114 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): P2
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. Plutnarová, J. Neilson, N. Marzari, L. D. A. Siebbeles, R. Sordan, Z. Sofer, J. N. Coleman, Electronic properties and circuit applications of networks of electrochemically exfoliated 2D nanosheets, Nature Communications 16, 9038 (2025). [Open Access URL]
1st Dataset on Materials Cloud.
2nd Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
T. Nowack, L. Bastonero, T. Knickrehm, T. Carey, O. Cassidy, J. N. Coleman, Z. Sofer, K. R. Synnatschke, N. Marzari, C. Backes, Assessing quality and purity of MoS₂ nanosheets by diffuse reflectance IR spectroscopy, 2D Materials 12, 045021 (2025). [Open Access URL]
1st Dataset on Materials Cloud.
2nd Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
S. Zhang, O. V. Yazyev, Magnetoresistance in ZrSiX (X= S, Se, Te) nodal-line semimetals, Physical Review B 112, 165147 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Yazyev / Project(s): DD6
E. Turco, L. Tejerina, G. Catarina, A. Ortega-Guerrero, N. Krane, L. Gross, M. Juricek, S. Mishra, Multiconfigurational Ground State of a Diradicaloid Characterized at the Atomic Scale, Journal of the American Chemical Society 147, 39616–39622 (2025). [Open Access URL]
Dataset on Zenodo.
Group(s): Pignedoli / Project(s): P4
M. Bilichenko, G. Tocci, M. Iannuzzi, The role of confinement and surface charge on electrical and diffusio-osmotic conductivity of electrolyte solutions from ab initio methods, The Journal of Chemical Physics 163, 134702 (2025).[Open Access URL]
Group(s): Hutter / Project(s): QS
M. Naamneh, E. C. O'quinn, E. Paris, D. Mcnally, Y. Tseng, W. R. Pudelko, D. J. Gawryluk, J. Shamblin, B. Cohen-Stead, M. Shi, M. Radovic, M. K. Lang, T. Schmitt, S. Johnston, N. C. Plumb, Persistence of small polarons into the superconducting doping range of Ba_(1-x)K_xBiO₃, Physical Review Research 7, 043082 (2025). [Open Access URL]
Dataset on Zenodo.
Group(s): Schmitt / Project(s): PP7
G. Gentinetta, F. Metz, G. Carleo, Correcting and Extending Trotterized Quantum Many-Body Dynamics, PRX Quantum6, 030361 (2025). [Open Access URL]
Dataset on Zenodo.
Group(s): Carleo / Project(s): QS
M. L. D. Franckel, S. Falletta, W. Chen, A. Pasquarello, Absorption lines of F centers in MgO and CaO through time-dependent hybrid-functional theory calculations, Physical Review B 112, 104101 (2025).
Dataset on Materials Cloud.
Group(s): Pasquarello / Project(s): DD3
N. Bassi, J. Wilhelm, N. Krane, F. Xiang, P. Čmelová, E. Turco, P. Gargiani, C. A. Pignedoli, M. Juríček, R. Fasel, R. Korytár, P. Ruffieux, Proximity-Driven Magnetic Coupling between an Open-Shell Nanographene and a Rare-Earth Surface Alloy, ACS Nano 19, 33868–33878 (2025).
Dataset on Materials Cloud.
Group(s): Pignedoli / Project(s): P4
J. Linke, T. Rohrbach, A. H. Clark, M. Andrzejewski, N. P. M. Casati, F. L. Buchauer, M. R. Kraglund, C. Chatzichristodoulou, E. Meade, M. Ranocchiari, T. J. Schmidt, E. Fabbri, From Operando Investigations to Implementation of Ni-MOF-74 Oxygen Evolution Electrocatalysts, Advanced Energy Materials 15, 2501401 (2025).[Open Access URL]
Dataset on Materials Cloud.
Group(s): Fabbri / Project(s): DD4
J. Huang, E. D. Clinton, K. Crossley, J. B. Falqueto, T. J. Schmidt, E. Fabbri, Uncovering the catalyst/electrolyte interfacial process by frequency dispersion of capacitance, Journal of Energy Chemistry 108, 199–209 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Fabbri / Project(s): DD4
T. C. Rossi, N. Tancogne-Dejean, M. Oppermann, M. Porer, A. Magrez, R. V. Chopdekar, Y. Takamura, U. Staub, R. M. van der Veen, A. Rubio, M. Chergui, Dynamic control of electron correlations in photodoped charge-transfer insulators, Science Advances 11, eadx5676 (2025). [Open Access URL]
Group(s): Staub / Project(s): DD5
H. Türk, D. Tisi, M. Ceriotti, Reconstructions and Dynamics of β-Lithium Thiophosphate Surfaces, PRX Energy 4, 033010 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): P2
M. Kellner, J. B. Holmes, R. Rodriguez-Madrid, F. Viscosi, Y. Zhang, L. Emsley, M. Ceriotti, A Deep Learning Model for Chemical Shieldings in Molecular Organic Solids Including Anisotropy, The Journal of Physical Chemistry Letters 16, 8714–8722 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti, Emsley / Project(s): P2
M. Dossena, B. Van Troeye, F. Ducry, J. Cao, A. Afzalian, G. Pourtois, M. Luisier, Mobility calculation in disordered WS₂-Al₂O₃ stacks from first principles, npj 2D Materials and Applications 9, 67 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Luisier / Project(s): ASM
M. Bercx, S. Poncé, Y. Zhang, G. Trezza, A. G. Ghezeljehmeidan, L. Bastonero, J. Qiao, F. O. von Rohr, G. Pizzi, E. Chiavazzo, N. Marzari, Charting the Landscape of Bardeen-Cooper-Schrieffer Superconductors in Experimentally Known Compounds, PRX Energy 4, 033012 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari, Pizzi / Project(s): P3, P4
L. Mauron, Z. Denis, J. Nys, G. Carleo, Predicting topological entanglement entropy in a Rydberg analogue simulator, Nature Physics 21, 1332–1337 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Carleo / Project(s): QS
D. Suman, J. Nigam, S. Saade, P. Pegolo, H. Türk, X. Zhang, G. K. Chan, M. Ceriotti, Exploring the Design Space of Machine Learning Models for Quantum Chemistry with a Fully Differentiable Framework, Journal of Chemical Theory and Computation 21, 6505–6516 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): P2
F. Bigi, M. F. Langer, M. Ceriotti, The dark side of the forces: assessing non-conservative force models for atomistic machine learning, 267, 4384–4414 (2025). [Open Access URL]
Dataset on Zenodo.
Group(s): Ceriotti / Project(s): P2
M. Ernst, J. Hutter, S. Battaglia, Extensive Band Gap Tunability in Covalent Organic Frameworks via Metal Intercalation and High Pressure, The Journal of Physical Chemistry Letters 16, 7398–7405 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Hutter / Project(s): QS
C. Malica, N. Marzari, Teaching oxidation states to neural networks, npj Computational Materials 11, 212 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
X. Li, X. Wang, A. Beck, M. Artsiusheuski, Q. Liu, Q. Liu, H. Eliasson, F. Krumeich, U. Aschauer, G. Pizzi, R. Erni, J. A. van Bokhoven, L. Artiglia, Quantifying electronic and geometric effects on the activity of platinum catalysts for water-gas shift, Nature Communications 16, 6641 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pizzi, Aschauer / Project(s): P3, P4, DD5
A. Maier, F. Behrens, L. Zdeborova, Dynamical cavity method for hypergraphs and its application to quenches in the k-XOR-SAT problem, Physical Review E 112, 014306 (2025). [Open Access URL]
Group(s): Zdeborova / Project(s): P2
F. Bigi, S. Chong, A. Kristiadi, M. Ceriotti, FlashMD: long-stride, universal prediction of molecular dynamics, arXiv:2505.19350 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): P2
L. Bastonero, C. Malica, E. Macke, M. Bercx, S. Huber, I. Timrov, N. Marzari, First-principles Hubbard parameters with automated and reproducible workflows, npj Computational Materials 11, 183 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari, Pizzi / Project(s): P3, P4
J. Huang, A. H. Clark, N. Hales, K. Crossley, J. Guehl, R. Skoupy, T. J. Schmidt, E. Fabbri, Oxidation of interfacial cobalt controls the pH dependence of the oxygen evolution reaction, Nature Chemistry 17, 856 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Fabbri / Project(s): DD4
B. Mourino, S. Majumdar, X. Jin, F. McIlwaine, J. Van Herck, A. Ortega-Guerrero, S. Garcia, B. Smit, Exploring the chemical design space of metal-organic frameworks for photocatalysis, Chemical Science 16, 11434–11446 (2025).[Open Access URL]
Dataset on Zenodo.
Group(s): Smit / Project(s): DD4
D. Torodii, M. Cordova, J. B. Holmes, P. Moutzouri, T. Casalini, S. O. Nilsson Lill, A. C. Pinon, C. S. Knee, A. Svensk Ankarberg, O. D. Putra, S. Schantz, L. Emsley, Three-Dimensional Atomic-Level Structure of an Amorphous Glucagon-Like Peptide-1 Receptor Agonist, Journal of the American Chemical Society 147, 17077–17087 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Emsley / Project(s): P2
L. Deuschle, J. Cao, A. N. Ziogas, A. Winka, A. Maeder, N. Vetsch, M. Luisier, Electron-electron interactions in device simulation via nonequilibrium Green's functions and the GW approximation, Physical Review B 111, 195421 (2025).[Open Access URL]
Dataset on ETHZ Research Collection.
Group(s): Luisier / Project(s): ASM
V. de Mestral, L. Bastonero, M. Kotiuga, M. Mladenović, N. Marzari, M. Luisier, Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate, Physical Review B 111, 184306 (2025).[Open Access URL]
Dataset on Materials Cloud.
Group(s): Luisier, Marzari / Project(s): ASM, P4
A. Carta, I. Timrov, S. Beck, C. Ederer, Bridging constrained random-phase approximation and linear response theory for computing Hubbard parameters, arXiv:2505.03698 (2025). [Open Access URL]
Group(s): Marzari / Project(s): P4
S. J. Blundell, M. Bonacci, P. Bonfà, R. De Renzi, B. M. Huddart, T. Lancaster, L. M. Liborio, I. J. Onuorah, G. Pizzi, F. L. Pratt, J. M. Wilkinson, Electronic structure calculations for muon spectroscopy*, Electronic Structure 7, 023001 (2025).[Open Access URL]
Group(s): Pizzi / Project(s): P3, P4
J. Linke, T. Rohrbach, A. H. Clark, C. Borca, T. Huthwelker, F. L. Buchauer, M. R. Kraglund, C. Chatzichristodoulou, E. Meade, J. Guehl, M. Wojtas, M. Ranocchiari, T. J. Schmidt, E. Fabbri, The role of Fe incorporation into Ni-MOF-74 derived oxygen evolution electrocatalysts for anion exchange membrane water electrolysis, EES Catalysis 3, 505–514 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Fabbri / Project(s): DD4
P. Loche, K. K. Huguenin-Dumittan, M. Honarmand, Q. Xu, E. Rumiantsev, W. B. How, M. F. Langer, M. Ceriotti, Fast and flexible long-range models for atomistic machine learning, The Journal of Chemical Physics 162, 142501 (2025). [Open Access URL]
Dataset on Materials Cloud.
Dataset on Zenodo.
Group(s): Ceriotti / Project(s): P2
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, Machine Learning: Science and Technology 6, 025030 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Corminboeuf / Project(s): P2
M. Suvarna, R. Laplaza, R. Graux, N. López, C. Corminboeuf, K. Jorner, J. Pérez-Ramírez, SPOCK tool for constructing empirical volcano diagrams from catalytic data, ACS Catalysis 15, 7296–7307 (2025). [Open Access URL]
Dataset on Zenodo.
Group(s): Corminboeuf / Project(s): P2
L. Binci, N. Marzari, I. Timrov, Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals, npj Computational Materials 11, 100 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
J. Linke, T. Rohrbach, A. H. Clark, M. Andrzejewski, N. P. M. Casati, E. Meade, M. Wojtas, M. Ranocchiari, T. J. Schmidt, E. Fabbri, Operando X‐Ray Absorption and Diffraction Investigations on Ni‐ and Co‐MOF‐74 Oxygen Evolution Electrocatalysts, SusMat 5, e70009 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Fabbri / Project(s): DD4
Z. Casar, D. Tisi, S. J. Page, H. C. Greenwell, F. Zunino, Is there a future for ⁴³Ca nuclear magnetic resonance in cement science?, Physical Chemistry Chemical Physics 27, 9159–9168 (2025). [Open Access URL]
Group(s): Ceriotti / Project(s): P2
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, Physical Review Research 7, L012073 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
A. Carta, I. Timrov, P. Mlkvik, A. Hampel, C. Ederer, Explicit demonstration of the equivalence between DFT + U and the Hartree-Fock limit of DFT+DMFT, Physical Review Research 7, 013289 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
B. Van Troeye, F. Ducry, M. Dossena, M. Luisier, A. Afzalian, G. Pourtois, Impact of Interface and Surface Oxide Defects on WS₂ Electronic Properties from First Principles, ACS Nano 19, 11664–11674 (2025).
Group(s): Luisier / Project(s): ASM
L. Bobzien, J. Allerbeck, N. Krane, A. Ortega-Guerrero, Z. Wang, D. E. C. Figueroa, C. Dong, C. A. Pignedoli, J. A. Robinson, B. Schuler, Layer-Dependent Charge-State Lifetime of Single Se Vacancies in WSe₂, Physical Review Letters 134, 076201 (2025). [Open Access URL]
Group(s): Pignedoli / Project(s): P4
B. A. Novotny, S. Majumdar, A. Ortega-Guerrero, K. M. Jablonka, E. Moubarak, N. Gasilova, N. P. Domingues, R. Kessler, E. Oveisi, F. M. Ebrahim, B. Smit, Nonuniform Chiralization of Metal-Organic Frameworks Using Imine Chemistry, ACS Materials Au 5, 491–501 (2025). [Open Access URL]
Dataset on Zenodo.
Group(s): Smit / Project(s): DD4
F. Pultar, M. Thuerlemann, I. Gordiy, E. Doloszeski, S. Riniker, Neural Network Potential with Multiresolution Approach Enables Accurate Prediction of Reaction Free Energies in Solution, Journal of the American Chemical Society 147, 6835–6856 (2025). [Open Access URL]
Dataset on ETHZ Research Collection.
Group(s): Riniker / Project(s): DD1
N. P. Domingues, M. J. Pougin, Y. Li, E. Moubarak, X. Jin, F. P. Uran, A. Ortega-Guerrero, C. P. Ireland, P. Schouwink, C. Schuermann, J. Espin, E. Oveisi, F. M. Ebrahim, W. L. Queen, B. Smit, Unraveling metal effects on CO2 uptake in pyrene-based metal-organic frameworks, Nature Communications 16, 1516 (2025). [Open Access URL]
Dataset on Zenodo.
Group(s): Smit / Project(s): DD4
W. B. How, S. Chong, F. Grasselli, K. K. Huguenin-Dumittan, M. Ceriotti, Adaptive energy reference for machine-learning models of the electronic density of states, Physical Review Materials 9, 013802 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): P2
S. Chong, F. Bigi, F. Grasselli, P. Loche, M. Kellner, M. Ceriotti, Prediction rigidities for data-driven chemistry, Faraday Discussions 256, 322 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): P2
D. Torodii, J. B. Holmes, P. Moutzouri, S. O. Nilsson Lill, M. Cordova, A. C. Pinon, K. Grohe, S. Wegner, O. D. Putra, S. Norberg, A. Welinder, S. Schantz, L. Emsley, Crystal structure validation of verinurad via proton-detected ultra-fast MAS NMR and machine learning, Faraday Discussions 255, 143 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Emsley / Project(s): P2
J. B. Holmes, D. Torodii, M. Balodis, M. Cordova, A. Hofstetter, F. Paruzzo, S. O. Nilsson Lill, E. Eriksson, P. Berruyer, B. Simões de Almeida, M. Quayle, S. Norberg, A. S. Ankarberg, S. Schantz, L. Emsley, Atomic-level structure of the amorphous drug atuliflapon via NMR crystallography, Faraday Discussions 255, 342 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Emsley / Project(s): P2
F. Angiolari, A. Coretti, M. Salanne, S. Bonella, Electrically driven first-order phase transition of a 2D ionic crystal at the electrode/electrolyte interface, Proceedings of the National Academy of Science of the USA 122, e2520026122 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Bonella / Project(s): P3
F. Troni, D. Grassano, J. Narayan, B. Roux, S. Bonella, Mass-zero constrained molecular dynamics for electrostatic interactions, The Journal of Chemical Physics 163, 214106 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Bonella / Project(s): P3
A. Vignolo, T. J. Baird, F. Spiga, C. Canevari, A. Coretti, R. Vuilleumier, A. Cavalli, S. Bonella, S. Decherchi, A tale of two codes: CUDA vs OpenACC for Mass-Zero constrained dynamics, International Journal of High Performance Computing Applications 39, 502–518 (2025).
Group(s): Bonella / Project(s): P3
S. Piccinelli, F. Tacchino, I. Tavernelli, G. Carleo, Efficient calculation of Green's functions on quantum computers via simultaneous circuit perturbation, arXiv:2505.05563 (2025). [Open Access URL]
Group(s): Carleo, Tavernelli / Project(s): QS
S. Chorna, D. Tisi, C. Malosso, W. B. How, M. Ceriotti, S. Chong, Comparing the latent features of universal machine-learning interatomic potentials, arXiv:2512.05717 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): P2
Y. Cho, K. R. Briling, Y. Calvino Alonso, R. Laplaza, C. Corminboeuf, Benchmarking physics-inspired machine learning models for transition metal complexes with diverse charge and spin states, ChemRxiv. Preprint. (2025). [Open Access URL]
Group(s): Corminboeuf / Project(s): P2
J. Van Herck, M. V. Gil, K. M. Jablonka, A. Abrudan, A. S. Anker, M. Asgari, B. Blaiszik, A. Buffo, L. Choudhury, C. Corminboeuf, H. Daglar, A. M. Elahi, I. T. Foster, S. Garcia, M. Garvin, G. Godin, L. L. Good, J. Gu, N. Xiao Hu, X. Jin, T. Junkers, S. Keskin, T. P. J. Knowles, R. Laplaza, M. Lessona, S. Majumdar, H. Mashhadimoslem, R. D. Mcintosh, S. M. Moosavi, B. Mouriño, F. Nerli, C. Pevida, N. Poudineh, M. Rajabi-Kochi, K. L. Saar, F. Hooriabad Saboor, M. Sagharichiha, K. J. Schmidt, J. Shi, E. Simone, D. Svatunek, M. Taddei, I. Tetko, D. Tolnai, S. Vahdatifar, J. Whitmer, D. C. F. Wieland, R. Willumeit-Römer, A. Züttel, B. Smit, Assessment of fine-tuned large language models for real-world chemistry and material science applications, Chemical Science 16, 670–684 (2025). [Open Access URL]
Dataset on GitHub.
Group(s): Corminboeuf, Smit / Project(s): P1, P2
D. Torodii, J. B. Holmes, M. Cordova, P. Moutzouri, L. V. Beek, F. Edfeldt, E. Malmerberg, S. D. Friis, J. R. Johansson, A. G. Milbradt, S. O. N. Lill, B. Malfait, S. Schantz, L. Emsley, Determination of key functional structures of an amorphous VHL-based SMARCA2 PROTAC, Nature Communications 16, 9694 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Emsley / Project(s): P2
M. F. Herbst, V. H. Bakkestuen, A. Laestadius, Kohn-Sham inversion with mathematical guarantees, Physical Review B111, 205143 (2025). [Open Access URL]
Dataset on Zeonodo.
Group(s): Herbst / Project(s): P3
M. F. Herbst, B. Sun, Efficient Krylov methods for linear response in plane-wave electronic structure calculations, arXiv:2505.02319 (2025). [Open Access URL]
Group(s): Herbst / Project(s): P3
M. Penz, M. F. Herbst, T. Helgaker, A. Laestadius, Perspective on Moreau-Yosida Regularization in Density-Functional Theory, arXiv:2511.06957 (2025). [Open Access URL]
Group(s): Herbst / Project(s): P3
M. S. Rudolph, T. Jones, Y. Teng, A. Angrisani, Z. Holmes, Pauli Propagation: A Computational Framework for Simulating Quantum Systems, arXiv:2505.21606 (2025). [Open Access URL]
Dataset on GitHub.
Group(s): Holmes / Project(s): QS
A. Angrisani, A. A. Mele, M. S. Rudolph, M. Cerezo, Z. Holmes, Simulating quantum circuits with arbitrary local noise using Pauli Propagation, arXiv:2501.13101 (2025). [Open Access URL]
Dataset on GitHub.
Group(s): Holmes / Project(s): QS
K. Nakano, S. Battaglia, J. Hutter, Fast and Scalable Evaluation of Unbiased Atomic Forces in ab initio Variational Monte Carlo via the Lagrangian Technique, arXiv:2511.05222 (2025). [Open Access URL]
Group(s): Hutter / Project(s): QS
H. Ge, P. Koopmann, F. Mrcarica, O. T. P. Schmidt, I. Bouquet, M. Dossena, M. Luisier, J. Cao, Ab initio simulation of spin-charge qubits based on bilayer graphene-WSe₂ quantum dots, npj 2D Materials and Applications 9, 47 (2025).[Open Access URL]
Dataset on ETHZ Research Collection.
Group(s): Luisier / Project(s): ASM
M. Kaniselvan, Y. Jeon, M. Mladenović, M. Luisier, D. Akinwande, Mechanisms of resistive switching in two-dimensional monolayer and multilayer materials, Nature Materials 24, 1346–1358 (2025). [Open Access URL]
Group(s): Luisier / Project(s): ASM
N. Vetsch, A. Maeder, V. Maillou, A. Winka, J. Cao, G. Kwasniewski, L. Deuschle, T. Hoefler, A. N. Ziogas, M. Luisier, Ab-initio Quantum Transport with the GW Approximation, 42,240 Atoms, and Sustained Exascale Performance, 1–13 (2025). [Open Access URL]
1st Dataset on Zenodo / 2nd Dataset on Zenodo / 3rd Dataset on Zenodo / 4th Dataset on Zenodo / 5th Dataset on Zenodo
Group(s): Luisier / Project(s): ASM
M. Serra, N. Antonatos, L. Lajaunie, J. Albero, H. Garcia, M. Weng, L. Bastonero, K. J. Sarkar, R. J. C. Gusmão, J. Luxa, R. Bartoszewicz, J. Ziembicki, N. Marzari, I. Plutnarova, R. Kudrawiec, Z. Sofer, Photodetector Based on the Non-Centrosymmetric 2D Pseudo-Binary Chalcogenide MnIn₂Se₄, Journal of Materials Chemistry C 13, 5356 (2025).[Open Access URL]
Dataset on Zenodo.
Group(s): Marzari / Project(s): P4
M. Uhrin, A. Zadoks, L. Binci, N. Marzari, I. Timrov, Machine learning Hubbard parameters with equivariant neural networks, npj Computational Materials 11, 19 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
M. Caserta, T. Chiarotti, M. Vanzini, N. Marzari, Dynamical Hubbard approach to correlated materials: the case of transition-metal monoxides, arXiv:2503.10893 (2025). [Open Access URL]
Group(s): Marzari / Project(s): P4
G. d. Miranda Nascimento, F. J. d. Santos, M. Bercx, D. Grassano, G. Pizzi, N. Marzari, Accurate and efficient protocols for high-throughput first-principles materials simulations, arXiv:2504.03962 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari, Pizzi / Project(s): P3, P4
F. J. d. Santos, L. Binci, G. Menichetti, R. Mahajan, N. Marzari, I. Timrov, Comparative study of magnetic exchange parameters and magnon dispersions in NiO and MnO from first principles, arXiv:2508.12153 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
T. P. v. Waas, C. Berthod, J. Berges, N. Marzari, J. H. Dil, S. Poncé, Extraction of the self energy and Eliashberg function from angle resolved photoemission spectroscopy using the xARPES code, arXiv:2508.13845 (2025). [Open Access URL]
Dataset on GitHub.
Group(s): Marzari / Project(s): P4
A. Poliukhin, N. Colonna, F. Libbi, S. Poncé, N. Marzari, Carrier mobilities and electron-phonon interactions beyond DFT, arXiv:2508.14852 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
A. Ferretti, N. Marzari, Functional theory of the occupied spectral density, arXiv:2508.17245 (2025). [Open Access URL]
Group(s): Marzari / Project(s): P4
T. Chiarotti, M. Quinzi, A. Pintus, M. Caserta, A. Ferretti, N. Marzari, Self-consistent dynamical Hubbard functional for correlated solids, arXiv:2508.18194 (2025). [Open Access URL]
Group(s): Marzari / Project(s): P4
R. S. Nielsen, Á. L. Álvarez, Y. Tomm, G. Gurieva, A. Ortega-Guerrero, J. Breternitz, L. Bastonero, N. Marzari, C. A. Pignedoli, S. Schorr, M. Dimitrievska, BaZrS₃ Lights Up: The Interplay of Electrons, Photons, and Phonons in Strongly Luminescent Single Crystals, Advanced Optical Materials 13, e00915 (2025). [Open Access URL]
Group(s): Marzari, Pignedoli / Project(s): P4
F. Haddadi, D. Campi, F. d. Santos, N. Mounet, L. Ponet, N. Marzari, M. Gibertini, Exploring the magnetic landscape of easily-exfoliable two-dimensional materials, arXiv:2509.09531 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
M. Weng, N. Bonnet, O. Andreussi, N. Marzari, Vibrational frequencies and stark tuning rate with continuum electro-chemical models and grand canonical density functional theory, arXiv:2509.10307 (2025). [Open Access URL]
Group(s): Marzari / Project(s): P4
C. Cignarella, L. Bastonero, L. Monacelli, N. Marzari, Extreme Anharmonicity and Thermal Contraction of One-Dimensional Wires, Nano Letters 25, 15919–15926 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
S. G. Dale, N. Kazeev, A. J. A. Price, V. Posligua, S. Roche, O. A. von Lilienfeld, K. S. Novoselov, X. Bresson, G. Mengaldo, X. Chen, T. J. O'Kane, E. R. Lines, M. J. Allen, A. E. Debus, C. Miller, J. Zhou, H. H. Dodge, D. Rousseau, A. Ustyuzhanin, Z. Yan, M. Lanza, F. Sciarrino, R. Yoshida, Z. Leong, T. L. Tan, Q. Li, A. Kabylda, I. Poltavsky, A. Tkatchenko, S. A. Tawfik, P. D. Kamath, T. J. Inizan, K. A. Persson, B. Y. Li, V. Karan, C. Duan, H. Jia, Q. Zhao, H. Hayashi, A. Seko, I. Tanaka, O. M. Yaghi, T. Gould, B. Chan, S. Vuckovic, T. Li, M. Lin, Z. Tang, Y. Li, Y. Xu, A. Joshi, X. Wang, L. W. T. Ng, S. V. Kalinin, M. Ahmadi, J. Zhang, S. Zhang, A. Lapkin, M. Xiao, Z. Wu, K. Hippalgaonkar, L. Wong, L. Bastonero, N. Marzari, D. L. E. Cordoba, A. Tomut, A. Q. Andrade, J. Garcia, AI4X Roadmap: Artificial Intelligence for the advancement of scientific pursuit and its future directions, arXiv:2511.20976 (2025). [Open Access URL]
Group(s): Marzari / Project(s): P4
Y. Wu, M. Caserta, T. Chiarotti, N. Marzari, Electronic Structure and Dynamical Correlations in Antiferromagnetic BiFeO, arXiv:2511.23181 (2025). [Open Access URL]
Group(s): Marzari / Project(s): P4
S. Błazucki, J. Qiao, N. Marzari, First-principles screening of materials with extreme effective masses, arXiv:2512.01631(2025). [Open Access URL]
Group(s): Marzari / Project(s): P4
A. V. Yakutovich, J. Yu, D. Hollas, E. Bainglass, C. Battaglia, M. Bonacci, L. F. Vilanova, S. Henne, A. Kaestner, M. Kenzelmann, G. Kimbell, J. Lass, F. Lopes, D. G. Mazzone, A. Ortega-Guerrero, X. Wang, N. Marzari, C. A. Pignedoli, G. Pizzi, AiiDAlab: on the route to accelerate science, arXiv:2512.22173 (2025). [Open Access URL]
Dataset on GitHub.
Group(s): Marzari, Pignedoli, Pizzi / Project(s): P3, P4
T. S. Thakur, L. Ercole, N. Marzari, Novel fast Li-ion conductors for solid-state electrolytes from first-principles, arXiv:2601.03151 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
K. Warda, E. Macke, I. Timrov, L. C. Ciacchi, P. M. Kowalski, Getting the manifold right: The crucial role of orbital resolution in DFT+U for mixed d-f electron compounds, arXiv:2508.16435 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
A. Kinikar, X. Xu, T. Onishi, A. Ortega-Guerrero, R. Widmer, N. Zema, C. Hogan, L. Camilli, L. Persichetti, C. A. Pignedoli, R. Fasel, A. Narita, M. Di Giovannantonio, On-surface synthesis of tailored organic platforms for single metal atoms, Nature Communications 16, 10597 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pignedoli / Project(s): P4
F. Xiang, A. Kinikar, M. Mühlinghaus, N. Bassi, C. A. Pignedoli, K. Müllen, R. Fasel, P. Ruffieux, Enhancing Chemoselectivity of On-Surface Reactions on Reconstructed Au(110): The Case of a Pentalene-Bridged Polyacene Analogue, Journal of the American Chemical Society 147, 4930–4936 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pignedoli / Project(s): P4
F. Xiang, Y. Gu, A. Kinikar, N. Bassi, A. Ortega-Guerrero, Z. Qiu, O. Gröning, P. Ruffieux, C. A. Pignedoli, K. Müllen, R. Fasel, Zigzag graphene nanoribbons with periodic porphyrin edge extensions, Nature Chemistry 17, 1356–1363 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pignedoli / Project(s): P4
O. Deniz, C. Sánchez-Sánchez, Q. Chen, P. Shinde, C. A. Pignedoli, J. Liu, X. Feng, A. Narita, K. Müllen, R. Fasel, D. Passerone, P. Ruffieux, Electronic properties of on-surface synthesized (4,1,4) chiral graphene nanoribbons, Carbon243, 120610 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Passerone, Pignedoli / Project(s): P4, ASM
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, Spin excitations in nanographene-based antiferromagnetic spin-1/2 Heisenberg chains, Nature Materials 24, 722–727 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pignedoli / Project(s): P4
Y. Jiang, J. Qiao, N. Paulish, W. Zhao, N. Marzari, G. Pizzi, Robust Wannierization including magnetization and spin-orbit coupling via projectability disentanglement, npj Computational Materials 11, 353 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari, Pizzi / Project(s): P3, P4
I. J. Onuorah, M. Bonacci, M. M. Isah, M. Mazzani, R. De Renzi, G. Pizzi, P. Bonfà, Automated computational workflows for muon spin spectroscopy, Digital Discovery 4, 523–538 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pizzi / Project(s): P3, P4
S. P. Huber, M. Minotakis, M. Bercx, T. Reents, K. Eimre, N. Paulish, N. Hörmann, M. Uhrin, N. Marzari, G. Pizzi, MC3D: The Materials Cloud computational database of experimentally known stoichiometric inorganics, arXiv:2508.19223(2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari, Pizzi / Project(s): P3, P4
J. Janssen, J. George, J. Geiger, M. Bercx, X. Wang, C. Ertural, J. Schaarschmidt, A. M. Ganose, G. Pizzi, T. Hickel, J. Neugebauer, A python workflow definition for computational materials design, Digital Discovery 4, 3149–3161 (2025).[Open Access URL]
Dataset on Zenodo.
Group(s): Pizzi / Project(s): P3
S. K. Steensen, T. S. Thakur, M. Dillenz, J. M. Carlsson, C. R. C. Rêgo, E. Flores, H. Hajiyani, F. Hanke, J. M. G. Lastra, W. Wenzel, N. Marzari, T. Vegge, G. Pizzi, I. E. Castelli, The Interoperability Challenge in DFT Workflows Across Implementations, arXiv:2511.11524 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari, Pizzi / Project(s): P3, P4
A. Goscinski, T. J. Baird, D. Du, J. Prado, D. Suman, T. Sodjargal, S. Bonella, G. Pizzi, M. Ceriotti, scicode-widgets: Bringing Computational Experiments to the Classroom with Jupyter Widgets, arXiv:2507.05734 (2025). [Open Access URL]
Dataset on Zenodo.
Group(s): Bonella, Ceriotti, Pizzi / Project(s): P2, P3
Y. L. Müller, A. R. Natarajan, Constructing Multicomponent Cluster Expansions with Machine-Learning and Chemical Embedding, npj Computational Materials 11, 60 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Raju Natarajan / Project(s): P1
F. Caruso, M. A. Sentef, C. Attaccalite, M. Bonitz, C. Draxl, U. De Giovannini, M. Eckstein, R. Ernstorfer, M. Fechner, M. Grüning, H. Hübener, J. Joost, D. M. Juraschek, C. Karrasch, D. M. Kennes, S. Latini, I. Lu, O. Neufeld, E. Perfetto, L. Rettig, R. R. Pela, A. Rubio, J. F. Rudzinski, M. Ruggenthaler, D. Sangalli, M. Schüler, S. Shallcross, S. Sharma, G. Stefanucci, P. Werner, The 2025 roadmap to ultrafast dynamics: frontiers of theoretical and computational modeling, Journal of Physics: Materials 9, 012501 (2025). [Open Access URL]
Group(s): Schueler / Project(s): ASM
L. E. Fischer, D. Bultrini, I. Tavernelli, F. Tacchino, Large-scale implementation of quantum subspace expansion with classical shadows, arXiv:2510.25640 (2025). [Open Access URL]
Group(s): Tavernelli / Project(s): QS
F. Troisi, S. Latini, H. Appel, M. Lüders, A. Rubio, I. Tavernelli, Hardware-efficient formulation of molecular cavity-QED Hamiltonians, arXiv:2510.17461 (2025). [Open Access URL]
Group(s): Tavernelli / Project(s): QS
S. Piccinelli, A. Baiardi, S. Barison, M. Rossmannek, A. C. Vazquez, F. Tacchino, S. Mensa, E. Altamura, A. Alavi, M. Motta, J. Robledo-Moreno, W. Kirby, K. Sharma, A. Mezzacapo, I. Tavernelli, Quantum chemistry with provable convergence via randomized sample-based quantum diagonalization, arXiv:2508.02578 (2025). [Open Access URL]
Group(s): Tavernelli / Project(s): QS
A. Agathangelou, D. Manawadu, I. Tavernelli, Quantum Algorithm for Protein Side-Chain Optimisation: Comparing Quantum to Classical Methods, arXiv:2507.19383 (2025). [Open Access URL]
Dataset on GitHub.
Group(s): Tavernelli / Project(s): QS
A. Kovyrshin, D. Manawadu, E. Altamura, G. Pennington, B. Jaderberg, S. Brandhofer, A. Nykänen, A. Miller, W. Talarico, S. Knecht, F. Pavošević, A. Baiardi, F. Tacchino, I. Tavernelli, S. Mensa, J. Crain, L. Tornberg, A. Broo, Approximate quantum circuit compilation for proton-transfer kinetics on quantum processors, arXiv:2507.08996(2025). [Open Access URL]
Group(s): Tavernelli / Project(s): QS
A. Gandon, A. Baiardi, M. Rossmannek, W. Dobrautz, I. Tavernelli, Quantum Computing in Spin-Adapted Representations for Efficient Simulations of Spin Systems, PRX Quantum 6, 030306 (2025). [Open Access URL]
Group(s): Tavernelli / Project(s): QS
J. Schuhmacher, G. Su, J. J. Osborne, A. Gandon, J. C. Halimeh, I. Tavernelli, Observation of hadron scattering in a lattice gauge theory on a quantum computer, arXiv:2505.20387 (2025). [Open Access URL]
Group(s): Tavernelli / Project(s): QS
H. Zehr, A. Baiardi, F. Tacchino, A. Gandon, L. E. Fischer, Y. Xu, F. P. DiFilippo, L. Guidoni, P. A. Haase, W. N. Talarico, M. Stella, F. Tarocco, A. Nykänen, A. Fitzpatrick, A. Miller, L. Thiessen, S. Knecht, E. Borrelli, S. Maniscalco, F. Pavošević, I. Tavernelli, E. Maytin, V. Krishna, Quantum Computing for Photosensitizer Design in Photodynamic Therapy, Annual Review of Biomedical Data Science 8, 509 (2025). [Open Access URL]
Group(s): Tavernelli / 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, Physical Review A 111, 052619 (2025). [Open Access URL]
Group(s): Tavernelli / Project(s): QS
I. N. M. Le, O. Kiss, J. Schuhmacher, I. Tavernelli, F. Tacchino, Symmetry-invariant quantum machine learning force fields, New Journal of Physics 27, 023015 (2025). [Open Access URL]
Dataset on GitHub.
Group(s): Tavernelli / Project(s): QS
J. Schuhmacher, M. Ballerin, A. Baiardi, G. Magnifico, F. Tacchino, S. Montangero, I. Tavernelli, Hybrid Tree Tensor Networks for Quantum Simulation, PRX Quantum 6, 010320 (2025). [Open Access URL]
Group(s): Tavernelli / Project(s): QS
Y. Hu, V. Turlo, Hydroxylation-driven surface reconstruction at the origin of compressive-to-tensile stress transition in MgO nanoparticles, Scripta Materalia 268, 116841 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Turlo / Project(s): P1
Y. Hu, A. Sharma, G. Lorenzin, J. Yeom, M. Liyanage, W. A. Curtin, L. P. H. Jeurgens, J. Janczak-Rusch, J. Michler, C. Cancellieri, V. Turlo, Origin of interface stress enhancement and compressive-to-tensile stress transition in immiscible nanomultilayers, Acta Materialia 297, 121323 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Curtin, Turlo / Project(s): P1
S. Gramatte, O. Politano, N. Jakse, C. Cancellieri, I. Utke, L. P. H. Jeurgens, V. Turlo, Unveiling hydrogen chemical states in supersaturated amorphous alumina via machine learning-driven atomistic modeling, npj Computational Materials 11, 170 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Turlo / Project(s): P1
S. Gramatte, X. Wang, M. A. H. Bertrán, C. Cancellieri, G. Pizzi, D. Prezzi, I. Timrov, O. Politano, I. Utke, L. P. H. Jeurgens, V. Turlo, Bridging classical and quantum interpretation of chemical state analysis by XPS/HAXPES to resolve short-range order in amorphous alumina films, arXiv:2408.08255 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari, Pizzi, Turlo / Project(s): P1, P3, P4
Y. Hu, A. Sharma, A. Druzhinin, C. Cancellieri, V. Turlo, Refining interface stress measurement in nanomultilayers through layer corrugation and interface roughness corrections, Applied Surface Science 703, 163190 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Turlo / Project(s): P1
C. Cancellieri, G. Lorenzin, M. Lyanage, V. Turlo, J. F. Watts, L. P. H. Jeurgens, Chemical and Electronic Structure of Buried W/Cu, W/Cr, and W/Mo Interfaces by In Situ XPS/HAXPES Auger Parameter Analysis, Surface and Interface Analysis 57, 357–367 (2025). [Open Access URL]
Group(s): Turlo / Project(s): P1
R. Mushkaev, F. Petocchi, S. Hoshino, P. Werner, Spin-stripes in the Hubbard model: a combined DMFT and Bethe-Salpeter analysis, Physical Review B 112, 245165 (2025). [Open Access URL]
Dataset on Zenodo.
Group(s): Werner / Project(s): ASM
Y. Murakami, D. Golež, M. Eckstein, P. Werner, Photoinduced nonequilibrium states in Mott insulators, Reviews of Modern Physics 97, 035001 (2025). [Open Access URL]
Group(s): Werner / Project(s): ASM
L. Clarté, L. Zdeborová, Building conformal prediction intervals with approximate message passing, 798 (2025).[Open Access URL]
Dataset on Zenodo.
Group(s): Zdeborova / Project(s): P2
C. Vona, M. Dankl, A. Boziki, M. P. Bircher, U. Rothlisberger, Force-Matching-Based Approach for the Generation of Polarizable and Nonpolarizable Force Fields Applied to CsPbI₃, The Journal of Physical Chemistry C 129, 3040–3053 (2025). [Open Access URL]
Dataset on Zenodo.
Group(s): Roethlisberger / Project(s): VP2
A. Pietzsch, J. Niskanen, V. V. da Cruz, S. Eckert, M. Fondell, R. M. Jay, X. Lu, D. Mcnally, T. Schmitt, A. Foehlisch, Room Temperature Dehydrogenation of Gaseous Methanol over Polycrystalline Gold Triggered and Traced by Oxygen K-edge X-rays, The Journal of Physical Chemistry C (2025). [Open Access URL]
Group(s): Schmitt / Project(s): PP7