Pillar 4

Published datasets resulting from Pillar 4 "Long-term Integration in the Swiss Scientific Landscape".

10.24435/materialscloud:yf-kf — Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds, by N. Mounet, M. Gibertini, P. Schwaller, D. Campi, A. Merkys, A. Marrazzo, T. Sohier, I. E. Castelli, A. Cepellotti, G. Pizzi, N. Marzari
Related MARVEL publications:
- 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 Materials12, 045021 (2025). [Open Access URL]
  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. 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]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:xq-dy — Quasiparticle effects and strong excitonic features in exfoliable 1D semiconducting materials, by S. Grillo, C. Cignarella, F. Bechstedt, P. Gori, M. Palummo, D. Campi, N. Marzari, O. Pulci
Related MARVEL publication:
- S. Grillo, C. Cignarella, F. Bechstedt, P. Gori, M. Palummo, D. Campi, N. Marzari, O. Pulci, Quasiparticle Effects and Strong Excitonic Features in Exfoliable 1D Semiconducting Materials, ACS Nano 20, 2664 (2026). [Open Access URL]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:b8-za — Proximity-driven magnetic coupling between an open-shell nanographene and a rare-earth surface alloy, by 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
Related MARVEL publication:
- 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).
  Group(s): Pignedoli / Project(s): P4
10.24435/materialscloud:1p-1m — Effect of hydrogen on the local chemical bonding states and structure of amorphous alumina by atomistic and electrostatic modeling and first principles calculations of auger parameter shifts, by S. Gramatte, O. Politano, C. Cancellieri, I. Utke, L. Jeurgens, V. Turlo
Related MARVEL publication:
- 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]
  Group(s): Marzari, Pizzi, Turlo / Project(s): P1, P3, P4
10.24435/materialscloud:nr-hq — Accurate and efficient protocols for high-throughput first-principles materials simulations, by G. de Miranda Nascimento, F. José dos Santos, M. Bercx, G. Pizzi, N. Marzari
Related MARVEL publication:
- 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]
  Group(s): Marzari, Pizzi / Project(s): P3, P4
10.24435/materialscloud:jw-h1 — Comparative study of magnetic exchange parameters and magnon dispersions in NiO and MnO from first principles, by F. J. dos Santos, L. Binci, G. Menichetti, R. Mahajan, N. Marzari, I. Timrov
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:db-ec — Carrier mobilities and electron-phonon interactions beyond DFT, by A. Poliukhin, N. Colonna, F. Libbi, S. Poncé, N. Marzari
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:mk-d8 — Getting the manifold right: The crucial role of orbital resolution in DFT+U for mixed d-f electron compounds, by K. Warda, E. Macke, I. Timrov, L. Colombi Ciacchi, P. M. Kowalski
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:jn-ac — MC3D: The Materials Cloud computational database of experimentally known stoichiometric inorganics, by S. Huber, M. Minotakis, M. Bercx, T. Reents, K. Eimre, N. Paulish, N. Hörmann, M. Uhrin, G. Pizzi, N. Marzari
Related MARVEL publication:
- 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]
  Group(s): Marzari, Pizzi / Project(s): P3, P4
10.24435/materialscloud:m7-m9 — Exploring the magnetic landscape of easily-exfoliable two-dimensional materials, by F. Haddadi, D. Campi, F. Dos Santos, N. Mounet, L. Ponet, N. Marzari, M. Gibertini
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:e6-e4 — OCV intercalation workflow implemented across DFT and workflow engines, by S. Krarup Steensen, T. Singh Thakur, M. Dillenz, J. M. Carlsson, C. R. Caldeira Rego, E. Flores, H. Hajiyani, F. Hanke, J. M. G. Lastra, W. Wenzel, N. Marzari, T. Vegge, G. Pizzi, I. E. Castelli
Related MARVEL publication:
- 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]
  Group(s): Marzari, Pizzi / Project(s): P3, P4
10.24435/materialscloud:xm-46 — Novel fast Li-ion conductors for solid-state electrolytes from first-principles, by T. S. Thakur, L. Ecole, N. Marzari
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:zd-55 — Electronic properties of on-surface synthesized (4,1,4) chiral graphene nanoribbons, by O. Deniz, C. Sanchez-Sanchez, Q. Chen, P. Shinde, C. A. Pignedoli, J. Liu, X. Feng, A. Narita, K. Müllen, R. Fasel, D. Passerone, P. Ruffieux
Related MARVEL publication:
- 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, Carbon 243, 120610 (2025). [Open Access URL]
  Group(s): Passerone, Pignedoli / Project(s): P4, ASM
10.24435/materialscloud:yy-ds — Automated computational workflows for muon spin spectroscopy, by I. J. Onuorah, M. Bonacci, M. M. Isah, M. Mazzani, R. De Renzi, G. Pizzi, P. Bonfà
Related MARVEL publication:
- 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]
  Group(s): Pizzi / Project(s): P3, P4
10.24435/materialscloud:3p-qh — Enhancing chemoselectivity of on-surface reactions on reconstructed Au(110): the case of a pentalene-bridged polyacene analogue, by F. Xiang, A. Kinikar, M. Mühlinghaus, N. Bassi, C. A. Pignedoli, K. Müllen, R. Fasel, P. Ruffieux
Related MARVEL publication:
- 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]
  Group(s): Pignedoli / Project(s): P4
10.5281/zenodo.15311165 — Raw Experimental Data for "Multiconfigurational Ground State of a Diradicaloid Characterized at the Atomic Scale", by E. Turco, L. Tejerina, G. Catarina, A. Ortega-Guerrero, N. Krane, L. Gross, M. Juríček, S. Mishra
Related MARVEL publication:
- 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]
  Group(s): Pignedoli / Project(s): P4
10.24435/materialscloud:fj-20 — Extreme anharmonicity and thermal contraction of 1D wires, by C. Cignarella, L. Bastonero, L. Monacelli, N. Marzari
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:bw-ph — Zigzag graphene nanoribbons with periodic porphyrin edge extensions, by F. Xiang, Y. Gu, A. Kinikar, N. Bassi, A. Ortega-Guerrero, Z. Qiu, O. Gröning, P. Ruffieux, C. Pignedoli, K. Müllen, R. Fasel
Related MARVEL publication:
- 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]
  Group(s): Pignedoli / Project(s): P4
10.24435/materialscloud:yp-bp — On-surface synthesis of tailored organic platforms for single metal atoms, by 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
Related MARVEL publication:
- 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]
  Group(s): Pignedoli / Project(s): P4
10.24435/materialscloud:7g-x1 — Quantifying electronic and geometric effects on the activity of platinum catalysts for water-gas shift, by X. Wang, U. Aschauer, G. Pizzi
Related MARVEL publication:
- 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]
  Group(s): Pizzi, Aschauer / Project(s): P3, P4, DD5
10.24435/materialscloud:zx-87 — Spin excitations in nanographene-based antiferromagnetic spin-½ Heisenberg chains, by C. Zhao, L. Yang, J. Henriques, M. Ferri-Cortés, G. Catarina, C. A. Pignedoli, J. Ma, X. Feng, P. Ruffieux, J. Rossier, R. Fasel
Related MARVEL publication:
- 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]
  Group(s): Pignedoli / Project(s): P4
10.24435/materialscloud:ck-br — Robust Wannierization including magnetization and spin-orbit coupling via projectability disentanglement, by Y. Jiang, J. Qiao, N. Paulish, W. Zhao, N. Marzari, G. Pizzi
Related MARVEL publication:
- 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]
  Group(s): Marzari, Pizzi / Project(s): P3, P4
10.24435/materialscloud:x3-z3 — Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals, by L. Binci, N. Marzari, I. Timrov
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:v2-60 — First-principles Hubbard parameters with automated and reproducible workflows, by L. Bastonero, C. Malica, E. Macke, M. Bercx, S. P. Huber, I. Timrov, N. Marzari
Related MARVEL publication:
- 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]
  Group(s): Marzari, Pizzi / Project(s): P3, P4
10.24435/materialscloud:vb-g4 — Dataset of self-consistent Hubbard parameters for Ni, Mn and Fe from linear-response, by M. Uhrin, A. Zadoks, L. Binci, N. Marzari, I. Timrov
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:w7-k1 — Teaching oxidation states to neural networks, by C. Malica, N. Marzari
Related MARVEL publication:
- C. Malica, N. Marzari, Teaching oxidation states to neural networks, npj Computational Materials 11, 212 (2025).[Open Access URL]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:9p-tz — Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate, by V. de Mestral, L. Bastonero, M. Kotiuga, M. Mladenovic, N. Marzari, M. Luisier
Related MARVEL publication:
- 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]
  Group(s): Luisier, Marzari / Project(s): ASM, P4
10.6084/m9.figshare.29899553 — Reproducibility package for article: Spin structures and phase diagrams of the spin-5/2 triangular-lattice antiferromagnet Na₂BaMn(PO₄)₂ under magnetic field, by N. Biniskos, F. J. dos Santos, M. Stekiel, K. Schmalzl, E. Ressouche, D. Sviták, A. Labh, M. Vališka, N. Marzari, P. Čermák
Related MARVEL publication:
- 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]
 Group(s): Marzari / Project(s): P4
10.24435/materialscloud:k8-wh — Predicting the suitability of photocatalysts for water splitting using Koopmans spectral functionals: the case of TiO₂ polymorphs, by M. Stojkovic, E. Linscott, N. Marzari
Related MARVEL publication:
- M. Stojkovic, E. Linscott, N. Marzari, Predicting the suitability of photocatalysts for water splitting using Koopmans spectral functionals: The case of TiO₂ polymorphs, Physical Review Materials 10, 025403 (2024).[Open Access URL]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:34-sg — Spin fluctuations steer the electronic behavior in the FeSb3 skutterudite, by D. L. Enrico, d. S. Flaviano José, M. Nicola
Related MARVEL publication:
- E. D. Lucente, F. J. d. Santos, N. Marzari, Spin fluctuations steer the electronic behavior in the FeSb₃ skutterudite, Physical Review Research 8, 013174 (2026). [Open Access URL]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:v3-sc — First-principles electron-phonon interactions and polarons in the parent cuprate La₂CuO₄, by B. Chang, I. Timrov, J. Park, J. Zhou, N. Marzari, M. Bernardi
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:68-g8 — Explicit demonstration of the equivalence between DFT+U and the Hartree-Fock limit of DFT+DMFT, by A. Carta, I. Timrov, P. Mlkvik, A. Hampel, C. Ederer
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:x2-ap — Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experimentally known compounds, by M. Bercx, S. Poncé, Y. Zhang, G. Trezza, A. Ghorbani Ghezeljehmeidan, L. Bastonero, J. Qiao, F. O. von Rohr, G. Pizzi, E. Chiavazzo, N. Marzari
Related MARVEL publication:
- 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]
  Group(s): Marzari, Pizzi / Project(s): P3, P4

github.com/xARPES/xARPES — xARPES, by Thomas P. van Waas and Jan Berges and Samuel Poncé
Related MARVEL publication
- 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]
  Group(s): Marzari / Project(s): P4
github.com/aiidalab/aiidalab-qe — AiiDAlab Quantum ESPRESSO application, by X. Wang, E. Bainglass, M. Bonacci, A. Ortega-Guerrero, M. Bercx, P. N. O. Gillespie, D. Hollas, T. Reents, C. J. Sewell, A. V. Yakutovich, J. Yu, G. Pizzi, S. Adorf, C. W. Andersen, and T. Olevski
Related MARVEL publication
- X. Wang, E. Bainglass, M. Bonacci, A. Ortega-Guerrero, L. Bastonero, M. Bercx, P. Bonfà, R. De Renzi, D. Du, P. N. O. Gillespie, M. A. Hernández-Bertrán, D. Hollas, S. P. Huber, E. Molinari, I. J. Onuorah, N. Paulish, D. Prezzi, J. Qiao, T. Reents, C. J. Sewell, I. Timrov, A. V. Yakutovich, J. Yu, N. Marzari, C. A. Pignedoli, G. Pizzi, Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app, npj Computational Materials 12, 72 (2026). [Open Access URL]
  Group(s): Marzari, Pignedoli, Pizzi / Project(s): P3, P4
github.com/aiidateam/aiida-quantumespresso — aiida-quantumespresso, by X. Wang, E. Bainglass, M. Bonacci, A. Ortega-Guerrero, M. Bercx, P. N. O. Gillespie, D. Hollas, T. Reents, C. J. Sewell, A. V. Yakutovich, J. Yu, G. Pizzi, S. Adorf, C. W. Andersen, and T. Olevski
Related MARVEL publication
- X. Wang, E. Bainglass, M. Bonacci, A. Ortega-Guerrero, L. Bastonero, M. Bercx, P. Bonfà, R. De Renzi, D. Du, P. N. O. Gillespie, M. A. Hernández-Bertrán, D. Hollas, S. P. Huber, E. Molinari, I. J. Onuorah, N. Paulish, D. Prezzi, J. Qiao, T. Reents, C. J. Sewell, I. Timrov, A. V. Yakutovich, J. Yu, N. Marzari, C. A. Pignedoli, G. Pizzi, Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app, npj Computational Materials 12, 72 (2026). [Open Access URL]
  Group(s): Marzari, Pignedoli, Pizzi / Project(s): P3, P4
github.com/aiidalab — AiiDAlab, by Aliaksandr V. Yakutovich and Jusong Yu and Daniel Hollas and Edan Bainglass and Corsin Battaglia and Miki Bonacci and Lucas Fernandez Vilanova and Stephan Henne and Anders Kaestner and Michel Kenzelmann and Graham Kimbell and Jakob Lass and Fabio Lopes and Daniel G. Mazzone and Andres Ortega-Guerrero and Xing Wang and Nicola Marzari and Carlo A. Pignedoli and Giovanni Pizzi
Related MARVEL publication:
- 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]
  Group(s): Marzari, Pignedoli, Pizzi / Project(s): P3, P4

10.5281/zenodo.13827444 — Dataset of "Photodetector Based on the Non-Centrosymmetric 2D Pseudo-Binary Chalcogenide MnIn2Se4", by J. Luxa, K. Bouzek, Š. Paušová
Related MARVEL publication:
- 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 (2025).[Open Access URL]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:r5-42 — Dataset of self-consistent Hubbard parameters for Ni, Mn and Fe from linear-response, by M. Uhrin, A. Zadoks, L. Binci, N. Marzari, I. Timrov
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:yy-ds — Automated computational workflows for muon spin spectroscopy, by I. J. Onuorah, M. Bonacci, M. M. Isah, M. Mazzani, R. De Renzi, G. Pizzi, P. Bonfà
Related MARVEL publication:
- 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 (2025). [Open Access URL]
  Group(s): Pizzi / Project(s): P3, P4
10.24435/materialscloud:95-xw — Preferential graphitic-nitrogen formation in pyridine-extended graphene nanoribbons, by N. Bassi, X. Xu, F. Xiang, N. Krane, C. A. Pignedoli, A. Narita, R. Fasel, P. Ruffieux
Related MARVEL publication:
- 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]
  Group(s): Pignedoli / Project(s): P4
10.24435/materialscloud:ze-41 — Conformational tuning of magnetic interactions in coupled nanographenes, by G. Catarina, E. Turco, N. Krane, M. Bommert, A. Ortega-Guerrero, O. Gröning, P. Ruffieux, R. Fasel, C. A. Pignedoli
Related MARVEL publication:
- 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]
  Group(s): Pignedoli / Project(s): P4
10.24435/materialscloud:ft-j0 — First-principles characterization of thermal conductivity in LaPO₄-based alloys, by A. Pazhedath, L. Bastonero, N. Marzari, M. Simoncelli
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:kp-2v — Spin-dependent interactions in orbital-density-dependent functionals: non-collinear Koopmans spectral functionals, by A. Marrazzo, N. Colonna
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:yd-cz — Data-intensive exploration of the photoelectrochemical responses of main-group metal sulfides, by 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
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:tw-b5 — Orbital-resolved DFT+U for molecules and solids, by E. Macke, I. Timrov, N. Marzari, L. Colombi Ciacchi
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:6f-kw — On-surface cyclization of vinyl groups on poly-para-phenylene involving an unusual pentagon to hexagon transformation, by M. Di Giovannantonio, Z. Qiu, C. A. Pignedoli, S. Asako, P. Ruffieux, K. Müllen, A. Narita, R. Fasel
Related MARVEL publication:
- 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]
  Group(s): Pignedoli / Project(s): P4
10.24435/materialscloud:pr-s2 — Automated all-functionals infrared and Raman spectra, by L. Bastonero, N. Marzari
Related MARVEL publication:
- L. Bastonero, N. Marzari, Automated all-functionals infrared and Raman spectra, npj Computational Materials 10, 55 (2024). [Open Access URL]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:zc-45 — Flat-band hybridization between f and d states near the Fermi energy of SmCoIn₅, by D. W. Tam, N. Colonna, F. Alarab, V. Strocov, D. J. Gawryluk, E. Pomjakushina, M. Kenzelmann
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:fq-nq — On-surface synthesis of anthracene-fused zigzag graphene nanoribbons from 2,7-dibromo-9,9'-bianthryl reveals unexpected ring rearrangements, by X. Xu, A. Kinikar, M. Di Giovannantonio, C. A. Pignedoli, P. Ruffieux, K. Müllen, R. Fasel, A. Narita
Related MARVEL publication:
- 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]
  Group(s): Pignedoli / Project(s): P4
10.24435/materialscloud:zh-14 — Ternary oxides of s- and p-block metals for photocatalytic solar-to-hydrogen conversion, by 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
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): P4
10.5281/zenodo.10563098 — Datasets for the paper "Advancing Scanning Probe Microscopy Simulations: A Decade of Development in Probe-Particle Models", by M. Ondráček, A. Yakutovich, N. Oinonen, O. Krejčí
Related MARVEL publication:
- 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]
  Group(s): Pignedoli / Project(s): P4
10.24435/materialscloud:14-b3 — The energy landscape of magnetic materials, by L. Ponet, E. Di Lucente, N. Marzari
Related MARVEL publication:
- L. Ponet, E. Di Lucente, N. Marzari, The energy landscape of magnetic materials, npj Computational Materials 10, 151 (2024). [Open Access URL]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:21-aj — Sterically selective [3+3] cycloaromatization in the on-surface synthesis of nanographenes, by 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
Related MARVEL publication:
- 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]
  Group(s): Pignedoli / Project(s): P4
10.24435/materialscloud:62-ew — Dramatic acceleration of the Hopf cyclization on gold(111): from enediynes to unusual graphene nanoribbons, by C. Zhao, C. A. Pignedoli, D. D. Bhagwandin, W. Xu, P. Rufieux, R. Fasel, Y. Rubin
Related MARVEL publication:
- 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]
  Group(s): Pignedoli / Project(s): P4
10.24435/materialscloud:hz-6e — Accurate and efficient computation of the fundamental bandgap of the vacancy-ordered double perovskite Cs₂TiBr₆, by J. Ingall, E. Linscott, N. Colonna, A. Page, V. Keast
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:kc-0t — Predicting the suitability of photocatalysts for water splitting using Koopmans spectral functionals: the case of TiO₂ polymorphs, by M. Stojkovic, E. Linscott, N. Marzari
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:vx-ew — A bridge between trust and control: Computational workflows meet automated battery cycling, by 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
Related MARVEL publication:
- 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]
  Group(s): Marzari, Pizzi / Project(s): P3, P4
10.24435/materialscloud:w1-ev — Predicting electronic screening for fast Koopmans spectral functional calculations, by Y. Schubert, S. Luber, N. Marzari, E. Linscott
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:y5-et — Electronic decoupling and hole-doping of graphene nanoribbons on metal substrates by chloride intercalation, by A. Kinikar, T. G. Englmann, M. Di Giovannantonio, N. Bassi, F. Xiang, S. Stolz, R. Widmer, G. Borin Barin, E. Turco, N. Merino Díez, K. Eimre, A. Ortega-Guerrero, X. Feng, O. Gröning, C. A. Pignedoli, R. Fasel, P. Ruffieux
Related MARVEL publication:
- 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 Nano18, 16622–16631 (2024). [Open Access URL]
  Group(s): Pignedoli / Project(s): P4
10.24435/materialscloud:yh-fj — Tailoring magnetism of graphene nanoflakes via tip-controlled dehydrogenation, by C. Zhao, Q. Huang, L. Valenta, K. Eimre, L. Yang, A. V. Yakutovich, W. Xu, X. Feng, M. Juríček, R. Fasel, P. Ruffieux, C. A. Pignedoli
Related MARVEL publication:
- 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]
  Group(s): Pignedoli / Project(s): P4
10.24435/materialscloud:zn-y8 — Tilted-plane structure of the energy of finite quantum systems, by A. Burgess, E. Linscott, D. O'Regan
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:zx-87 — Spin excitations in nanographene-based antiferromagnetic spin-½ Heisenberg chains, by C. Zhao, L. Yang, J. Henriques, M. Ferri-Cortés, G. Catarina, C. A. Pignedoli, J. Ma, X. Feng, P. Ruffieux, J. Rossier, R. Fasel
Related MARVEL publication:
- 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]
  Group(s): Pignedoli / Project(s): P4

10.24435/materialscloud:p1-pr — An overview of the spin dynamics of antiferromagnetic Mn₅Si₃, by N. Biniskos, F. J. dos Santos, M. dos Santos Dias, S. Raymond, K. Schmalzl, P. Steffens, J. Persson, N. Marzari, S. Blügel, S. Lounis, T. Brückel
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): P4

10.24435/materialscloud:h2-x5 — On-surface interchain coupling and skeletal rearrangement of indenofluorene polymers, by Q. Chen, M. Di Giovannantonio, K. Eimre, J. I. Urgel, P. Ruffieux, C. A. Pignedoli, K. Müllen, R. Fasel, A. Narita
Related MARVEL publication:
- 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]
  Group(s): Pignedoli / Project(s): P4
10.24435/materialscloud:a5-sh — Ambipolar charge transfer of larger fullerenes enabled by the modulated surface potential of h-BN/Rh(111), by M. Bommert, B. Schuler, C. A. Pignedoli, R. Widmer, O. Gröning
Related MARVEL publication:
- 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]
  Group(s): Pignedoli / Project(s): P4
10.24435/materialscloud:xn-qr — Crossover from Boltzmann to Wigner thermal transport in thermoelectric skutterudites, by E. Di Lucente, M. Simoncelli, N. Marzari
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:21-aj — Sterically selective [3+3] cycloaromatization in the on-surface synthesis of nanographenes, by 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
Related MARVEL publication:
- 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]
  Group(s): Pignedoli / Project(s): P4
10.24435/materialscloud:vz-7q — Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO₃, by G. Gebreyesus, L. Bastonero, M. Kotiuga, N. Marzari, I. Timrov
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:98-m3 — Topological magnons driven by the Dzyaloshinskii-Moriya interaction in the centrosymmetric ferromagnet Mn₅Ge₃, by M. dos Santos Dias, N. Biniskos, F. J. dos Santos, K. Schmalzl, J. Persson, F. Bourdarot, N. Marzari, S. Blügel, T. Brückel, S. Lounis
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:zh-14 — Ternary oxides of s- and p-block metals for photocatalytic solar-to-hydrogen conversion, by 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
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:1j-43 — Steering large magnetic exchange coupling in nanographenes near the closed-shell to open-shell transition, by 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
Related MARVEL publication:
- 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]
  Group(s): Pignedoli / Project(s): P4
10.24435/materialscloud:tm-4t — Ultrafast frustration-breaking and magnetophononic driving of singlet excitations in a quantum magnet, by F. Giorgianni, B. Wehinger, S. Allenspach, N. Colonna, C. Vicario, P. Puphal, E. Pomjakushina, B. Normand, C. Rüegg
Related MARVEL publication:
- 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]
  Group(s): Kenzelmann, Pizzi, Rueegg / Project(s): P4, OSP
10.24435/materialscloud:jx-k9 — On‐surface synthesis of edge‐extended zigzag graphene nanoribbons, by A. Kinikar, X. Xu, M. Di Giovannantonio, O. Gröning, K. Eimre, C. A. Pignedoli, K. Müllen, A. Narita, P. Ruffieux, R. Fasel
Related MARVEL publication:
- 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]
  Group(s): Pignedoli / Project(s): P4
10.24435/materialscloud:he-pv — Phonon self-energy corrections: To screen, or not to screen, by J. Berges, N. Girotto, T. Wehling, N. Marzari, S. Poncé
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:9t-f8 — High-throughput screening of Weyl semimetals, by D. Grassano, N. Marzari, D. Campi
Related MARVEL publication:
- D. Grassano, N. Marzari, D. Campi, High-throughput screening of Weyl semimetals, arXiv:2308.01663 (2023). [Open Access URL]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:x0-yf — Projectability disentanglement for accurate and automated electronic-structure Hamiltonians, by J. Qiao, G. Pizzi, N. Marzari
Related MARVEL publication:
- J. Qiao, G. Pizzi, N. Marzari, Projectability disentanglement for accurate and automated electronic-structure Hamiltonians, npj Computational Materials 9, 208 (2023). [Open Access URL]
  Group(s): Marzari, Pizzi / Project(s): P3, P4
10.24435/materialscloud:gh-7e — Charge fluctuations in the intermediate-valence ground state of SmCoIn₅, by D. W. Tam, N. Colonna, N. Kumar, C. Piamonteze, F. Alarab, V. Strocov, A. Cervellino, T. Fennell, D. J. Gawryluk, E. Pomjakushina, Y. Soh, M. Kenzelmann
Related MARVEL publication:
- 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]
  Group(s): Kenzelmann, Pizzi / Project(s): P4, OSP
10.24435/materialscloud:fm-za — The rule of four: anomalous stoichiometries of inorganic compounds, by E. Gazzarrini, R. K. Cersonsky, M. Bercx, C. S. Adorf, N. Marzari
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:rb-24 — First-principles study of the gap in the spin excitation spectrum of the CrI₃ honeycomb ferromagnet, by T. Gorni, O. Baseggio, P. Delugas, I. Timrov, S. Baroni
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:6n-4q — Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI₃ two-dimensional magnets, by P. Delugas, O. Baseggio, I. Timrov, S. Baroni, T. Gorni
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:2f-hs — Automated mixing of maximally localized Wannier functions into target manifolds, by J. Qiao, G. Pizzi, N. Marzari
Related MARVEL publication:
- 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]
  Group(s): Marzari, Pizzi / Project(s): P3, P4
10.24435/materialscloud:8s-qh — Magnetostriction-driven muon localisation in an antiferromagnetic oxide, by 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
Related MARVEL publication:
- 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]
  Group(s): Marzari, Pizzi / Project(s): P3, P4
10.24435/materialscloud:s4-3h — How to verify the precision of density-functional-theory implementations via reproducible and universal workflows, by 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
Related MARVEL publication:
- 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]
  Group(s): Marzari, Pizzi / Project(s): P3, P4
10.24435/materialscloud:3d-ww — Noncollinear DFT+U and Hubbard parameters with fully-relativistic ultrasoft pseudopotentials, by L. Binci, N. Marzari
Related MARVEL publication:
- L. Binci, N. Marzari, Noncollinear DFT+U and Hubbard parameters with fully-relativistic ultrasoft pseudopotentials, Physical Review B 108, 115157 (2023). [Open Access URL]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:4q-zx — Fermi energy determination for advanced smearing techniques, by F. J. dos Santos, N. Marzari
Related MARVEL publication:
- F. J. dos Santos, N. Marzari, Fermi energy determination for advanced smearing techniques, Physical Review B107, 195122 (2023). [Open Access URL]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:1v-hh — Testing Koopmans spectral functionals on the analytically-solvable Hooke's atom, by Y. Schubert, N. Marzari, E. Linscott
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:2h-gq — Hybridization driving distortions and multiferroicity in rare-earth nickelates, by L. Binci, M. Kotiuga, I. Timrov, N. Marzari
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:9w-sp — koopmans: an open-source package for accurately and efficiently predicting spectral properties with Koopmans functionals, by E. Linscott, N. Colonna, R. De Gennaro, N. L. Nguyen, G. Borghi, A. Ferretti, I. Dabo, N. Marzari
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:ry-v5 — Unraveling the effects of inter-site Hubbard interactions in spinel Li-ion cathode materials, by I. Timrov, M. Kotiuga, N. Marzari
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:36-nd — The Materials Cloud 2D database (MC2D), by D. Campi, N. Mounet, M. Gibertini, G. Pizzi, N. Marzari
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): P4D. Campi, N. Mounet, M. Gibertini, G. Pizzi, N. Marzari, Expansion of the Materials Cloud 2D Database, ACS Nano17, 11268–11278 (2023). [Open Access URL]
  Group(s): Marzari, Pizzi / Project(s): P3, 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. 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]
  Group(s): Marzari / Project(s): P4

github.com/epfl-theos/aiida-defects — AiiDA-Defects, by C. Johnston, S. Muy, C. Ricca, and A. Akhtar
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): P4

10.24435/materialscloud:85-ys — Complex magnetic structure and spin waves of the noncollinear antiferromagnet Mn₅Si₃, by N. Biniskos, F. J. dos Santos, K. Schmalzl, S. Raymond, M. dos Santos Dias, J. Persson, N. Marzari, S. Blügel, S. Lounis, T. Brückel
Related MARVEL publication:
- N. Biniskos, F. J. d. Santos, K. Schmalzl, S. Raymond, M. d. S. Dias, J. Persson, N. Marzari, S. Blügel, S. Lounis, T. Brückel, Complex magnetic structure and spin waves of the noncollinear antiferromagnet Mn₅Si₃, Physical Review B 105, 104404 (2022). [Open Access URL]
  Group(s): Marzari / Project(s): OSP, P4
10.24435/materialscloud:9g-k6 — Thermodynamics and dielectric response of BaTiO₃ by data-driven modeling, by L. Gigli, M. Veit, M. Kotiuga, G. Pizzi, N. Marzari, M. Ceriotti
Related MARVEL publication:
- L. Gigli, M. Veit, M. Kotiuga, G. Pizzi, N. Marzari, M. Ceriotti, Thermodynamics and dielectric response of BaTiO₃ by data-driven modeling, npj Computational Materials 8, 209 (2022). [Open Access URL]
  Group(s): Ceriotti, Marzari, Pizzi / Project(s): P2, P3, P4
10.24435/materialscloud:jc-ky — A microscopic picture of paraelectric perovskites from structural prototypes, by M. Kotiuga, S. Halilov, B. Kozinsky, M. Fornari, N. Marzari, G. Pizzi
Related MARVEL publication:
- M. Kotiuga, S. Halilov, B. Kozinsky, M. Fornari, N. Marzari, G. Pizzi, Microscopic picture of paraelectric perovskites from structural prototypes, Physical Review Research 4, L012042 (2022). [Open Access URL]
  Group(s): Marzari, Pizzi / Project(s): P3, P4, OSP