Publications

Recent publications are listed below. For an extensive overview we kindly refer you to our publication repository DORA.

2026

  • Caruso F, Sentef MA, Attaccalite C, Bonitz M, Draxl C, De Giovannini U, et al.
    The 2025 roadmap to ultrafast dynamics: frontiers of theoretical and computational modeling
    Journal of Physics: Materials. 2026; 9(1): 012501 (56 pp.). https://doi.org/10.1088/2515-7639/ae1165
    DORA PSI
  • Di Lucente E, dos Santos FJ, Marzari N
    Spin fluctuations steer the electronic behavior in the FeSb3 skutterudite
    Physical Review Research. 2026; 8(1): 013174 (15 pp.). https://doi.org/10.1103/lyy4-cmf6
    DORA PSI
  • Gazzarrini E, Cersonsky RK, Bercx M, Adorf CS, Marzari N
    Reply to: an explanation for the rule of four in inorganic materials
    npj Computational Materials. 2026; 12: 43 (3 pp.). https://doi.org/10.1038/s41524-025-01755-7
    DORA PSI
  • Gramatte S, Wang X, Hernández Bertrán MA, Cancellieri C, Pizzi G, Prezzi D, et al.
    Bridging classical and quantum interpretation of chemical state analysis by XPS/HAXPES to resolve short-range order in amorphous alumina films
    Journal of Materials Chemistry A. 2026; 14: (22 pp.). https://doi.org/10.1039/d5ta08586a
    DORA PSI
  • Grillo S, Cignarella C, Bechstedt F, Gori P, Palummo M, Campi D, et al.
    Quasiparticle effects and strong excitonic features in exfoliable 1D semiconducting materials
    ACS Nano. 2026; 20(3): 2664-2677. https://doi.org/10.1021/acsnano.5c14061
    DORA PSI
  • Huber SP, Minotakis M, Bercx M, Reents T, Eimre K, Paulish N, et al.
    MC3D: the materials cloud computational database of experimentally known stoichiometric inorganics
    Digital Discovery. 2026. https://doi.org/10.1039/d5dd00415b
    DORA PSI
  • Iannuzzi M, Wilhelm J, Stein F, Bussy A, Elgabarty H, Golze D, et al.
    The CP2K program package made simple
    Journal of Physical Chemistry B. 2026; 130(4): 1237-1310. https://doi.org/10.1021/acs.jpcb.5c05851
    DORA PSI
  • Mosquera JFP, Sanz-Vicario JL
    Electronic–nuclear entanglement in Born–Oppenheimer wave functions and beyond
    Journal of Chemical Physics. 2026; 164(6): 064105 (18 pp.). https://doi.org/10.1063/5.0311735
    DORA PSI
  • Sidler D, Ruggenthaler M, Rubio A
    Collectively-modified intermolecular electron correlations: the connection of polaritonic chemistry and spin glass physics: focus review
    Chemical Reviews. 2026; 126(1): 4-27. https://doi.org/10.1021/acs.chemrev.4c00711
    DORA PSI
  • Stojkovic M, Linscott E, Marzari N
    Predicting the suitability of photocatalysts for water splitting using Koopmans spectral functionals: the case of TiO2 polymorphs
    Physical Review Materials. 2026; 10(2): 025403 (12 pp.). https://doi.org/10.1103/6gqw-thc1
    DORA PSI
  • Suter F, Coleman T, Altintaş İ, Badia RM, Balis B, Chard K, et al.
    A terminology for scientific workflow systems
    Future Generation Computer Systems. 2026; 174: 107974 (12 pp.). https://doi.org/10.1016/j.future.2025.107974
    DORA PSI
  • Wang X, Bainglass E, Bonacci M, Ortega-Guerrero A, Bastonero L, Bercx M, et al.
    Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app
    npj Computational Materials. 2026; 12: 72 (12 pp.). https://doi.org/10.1038/s41524-025-01936-4
    DORA PSI
  • Warda K, Macke E, Timrov I, Colombi Ciacchi L, Kowalski PM
    Getting the manifold right: The crucial role of orbital resolution in DFT+U for mixed d–f electron compounds
    Journal of Chemical Theory and Computation. 2026; 22(2): 1016-1029. https://doi.org/10.1021/acs.jctc.5c01406
    DORA PSI
  • dos Santos FJ, Binci L, Menichetti G, Mahajan R, Marzari N, Timrov I
    Comparative study of magnetic exchange parameters and magnon dispersions in NiO and MnO from first principles
    Physical Review B. 2026; 113(2): 024427 (15 pp.). https://doi.org/10.1103/gtxm-6vtg
    DORA PSI

2025

  • Liang N, Fiorentino A, Song B
    Thermal transport in amorphous carbon nanotubes
    Physical Review B. 2025; 112(9): 094205 (11 pp.). https://doi.org/10.1103/klhj-x3f2
    DORA PSI
  • Nowack T, Bastonero L, Knickrehm T, Carey T, Cassidy O, Coleman JN, et al.
    Assessing quality and purity of MoS2 nanosheets by diffuse reflectance IR spectroscopy
    2D Materials. 2025; 12(4): 045021 (15 pp.). https://doi.org/10.1088/2053-1583/ae1148
    DORA PSI
  • Girotto Erhardt N, Fragkos S, Descamps D, Petit S, Schüler M, Novko D, et al.
    Ultrafast nonequilibrium enhancement of electron-phonon interaction in 2H-MoTe2
    Physical Review Letters. 2025; 135(14): 146904 (7 pp.). https://doi.org/10.1103/dvlz-93t8
    DORA PSI
  • Filser J, Bainglass E, Reuter K, Andreussi O
    Coupling all-electron full-potential density functional theory with grid-based continuum embeddings
    Journal of Chemical Physics. 2025; 163(16): 164103 (16 pp.). https://doi.org/10.1063/5.0288363
    DORA PSI
  • Felder F, Granata V, Minotti C, Zade O, Potier FT, Giovanni P, et al.
    Recommendation on how to implement the DataCite Metadata Schema for research data
    Dübendorf: Eawag: Swiss Federal Institute of Aquatic Science and Technology; 2025. https://doi.org/10.55408/eawag:35606
    DORA PSI
  • Stotskyi V, Di Lorenzo F, Marques Fernandes M, Krack M, Scheinost AC, Lanson M, et al.
    Local Crystal Structure of Ni2+- and Zn2+-Doped Saponite Determined by EXAFS Spectroscopy and Ab Initio MD Modeling
    Journal of Physical Chemistry C. 2025; 129(30): 13691-13704. https://doi.org/10.1021/acs.jpcc.5c01314
    DORA PSI
  • Nielsen RS, Álvarez ÁL, Tomm Y, Gurieva G, Ortega-Guerrero A, Breternitz J, et al.
    BaZrS3 lights up: the interplay of electrons, photons, and phonons in strongly luminescent single crystals
    Advanced Optical Materials. 2025; 13(26): e00915 (12 pp.). https://doi.org/10.1002/adom.202500915
    DORA PSI
  • Salikhov R, Lysne M, Werner P, Ilyakov I, Schüler M, de Oliveira TVAG, et al.
    Spin-orbit interaction driven terahertz nonlinear dynamics in transition metals
    npj Spintronics. 2025; 3(1): 3 (7 pp.). https://doi.org/10.1038/s44306-024-00068-7
    DORA PSI
  • Li X, Wang X, Beck A, Artsiusheuski M, Liu Q, Liu Q, et al.
    Quantifying electronic and geometric effects on the activity of platinum catalysts for water-gas shift
    Nature Communications. 2025; 16(1): 6641 (12 pp.). https://doi.org/10.1038/s41467-025-61895-8
    DORA PSI
  • Malica C, Marzari N
    Teaching oxidation states to neural networks
    npj Computational Materials. 2025; 11(1): 212 (12 pp.). https://doi.org/10.1038/s41524-025-01709-z
    DORA PSI
  • Fragkos S, Fabre B, Tkach O, Petit S, Descamps D, Schönhense G, et al.
    Floquet-Bloch valleytronics
    Nature Communications. 2025; 16(1): 5799 (10 pp.). https://doi.org/10.1038/s41467-025-61076-7
    DORA PSI
  • Bastonero L, Malica C, Macke E, Bercx M, Huber S, Timrov I, et al.
    First-principles Hubbard parameters with automated and reproducible workflows
    npj Computational Materials. 2025; 11(1): 183 (13 pp.). https://doi.org/10.1038/s41524-025-01685-4
    DORA PSI
  • Blundell SJ, Bonacci M, Bonfà P, De Renzi R, Huddart BM, Lancaster T, et al.
    Electronic structure calculations for muon spectroscopy
    Electronic Structure. 2025; 7(2): 023001 (14 pp.). https://doi.org/10.1088/2516-1075/adcb7c
    DORA PSI
  • Sivianes J, Dos Santos FJ, Ibañez-Azpiroz J
    Optical signatures of spin symmetries in unconventional magnets
    Physical Review Letters. 2025; 134(19): 196907 (7 pp.). https://doi.org/10.1103/PhysRevLett.134.196907
    DORA PSI
  • De Mestral V, Bastonero L, Kotiuga M, Mladenović M, Marzari N, Luisier M
    Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate
    Physical Review B. 2025; 111(18): 184306 (12 pp.). https://doi.org/10.1103/PhysRevB.111.184306
    DORA PSI
  • Merboldt M, Schüler M, Schmitt D, Bange JP, Bennecke W, Gadge K, et al.
    Observation of Floquet states in graphene
    Nature Physics. 2025; 21: 1093-1099. https://doi.org/10.1038/s41567-025-02889-7
    DORA PSI
  • Date M, Petocchi F, Yen Y, Krieger JA, Pal B, Hasse V, et al.
    Momentum-resolved fingerprint of Mottness in layer-dimerized Nb3Br8
    Nature Communications. 2025; 16(1): 4037 (8 pp.). https://doi.org/10.1038/s41467-025-58885-1
    DORA PSI
  • Binci L, Marzari N, Timrov I
    Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals
    npj Computational Materials. 2025; 11(1): 100 (14 pp.). https://doi.org/10.1038/s41524-025-01570-0
    DORA PSI
  • Katheras AS, Krack M, Zimmermann T, Scheinost AC, Churakov SV
    Incorporation mechanism of Tc(IV) in magnetite revealed by EXAFS measurements and ab initio simulations
    Journal of Physical Chemistry C. 2025; 129(12): 5921-5930. https://doi.org/10.1021/acs.jpcc.5c00357
    DORA PSI
  • Carta A, Timrov I, Mlkvik P, Hampel A, Ederer C
    Explicit demonstration of the equivalence between DFT+U and the Hartree-Fock limit of DFT+ DMFT
    Physical Review Research. 2025; 7(1): 013289 (15 pp.). https://doi.org/10.1103/PhysRevResearch.7.013289
    DORA PSI
  • Chang BK, Timrov I, Park J, Zhou JJ, Marzari N, Bernardi M
    First-principles electron-phonon interactions and polarons in the parent cuprate La2CuO4
    Physical Review Research. 2025; 7(1): L012073 (7 pp.). https://doi.org/10.1103/PhysRevResearch.7.L012073
    DORA PSI
  • Horak J, Sidler D, Schnappinger T, Huang WM, Ruggenthaler M, Rubio A
    Analytic model reveals local molecular polarizability changes induced by collective strong coupling in optical cavities
    Physical Review Research. 2025; 7(1): 013242 (15 pp.). https://doi.org/10.1103/PhysRevResearch.7.013242
    DORA PSI
  • Uhrin M, Zadoks A, Binci L, Marzari N, Timrov I
    Machine learning Hubbard parameters with equivariant neural networks
    npj Computational Materials. 2025; 11(1): 19 (10 pp.). https://doi.org/10.1038/s41524-024-01501-5
    DORA PSI
  • Serra M, Antonatos N, Lajaunie L, Albero J, Garcia H, Weng M, et al.
    A photodetector based on the non-centrosymmetric 2D pseudo-binary chalcogenide MnIn2Se4
    Journal of Materials Chemistry C. 2025; 13(10): 5356-5369. https://doi.org/10.1039/d4tc04380d
    DORA PSI
  • Onuorah IJ, Bonacci M, Isah MM, Mazzani M, De Renzi R, Pizzi G, et al.
    Automated computational workflows for muon spin spectroscopy
    Digital Discovery. 2025; 4(2): 523-538. https://doi.org/10.1039/d4dd00314d
    DORA PSI
  • Liu JC, Li C, Chahib O, Wang X, Rothenbühler S, Häner R, et al.
    Spin excitations of high spin iron(II) in metal–organic chains on metal and superconductor
    Advanced Science. 2025; 12(7): 2412351 (7 pp.). https://doi.org/10.1002/advs.202412351
    DORA PSI

2024

2023

2022

  • Timrov I, Aquilante F, Cococcioni M, Marzari N
    Accurate electronic properties and intercalation voltages of olivine-type Li-Ion cathode materials from extended Hubbard functionals
    PRX Energy. 2022; 1(3): 033003 (19 pp.). https://doi.org/10.1103/PRXEnergy.1.033003
    DORA PSI
  • Tohidi Vahdat M, Agrawal KV, Pizzi G
    Machine-learning accelerated identification of exfoliable two-dimensional materials
    Machine Learning: Science and Technology. 2022; 3(4): 045014 (9 pp.). https://doi.org/10.1088/2632-2153/ac9bca
    DORA PSI
  • Colonna N, De Gennaro R, Linscott E, Marzari N
    Koopmans spectral functionals in periodic boundary conditions
    Journal of Chemical Theory and Computation. 2022; 18(9): 5435-5448. https://doi.org/10.1021/acs.jctc.2c00161
    DORA PSI
  • De Gennaro R, Colonna N, Linscott E, Marzari N
    Bloch's theorem in orbital-density-dependent functionals: band structures from Koopmans spectral functionals
    Physical Review B. 2022; 106(3): 035106 (14 pp.). https://doi.org/10.1103/PhysRevB.106.035106
    DORA PSI
  • Timrov I, Marzari N, Cococcioni M
    HP – a code for the calculation of Hubbard parameters using density-functional perturbation theory
    Computer Physics Communications. 2022; 279: 108455 (17 pp.). https://doi.org/10.1016/j.cpc.2022.108455
    DORA PSI
  • Nichenko S, Kalilainen J, Lind T
    MSR simulation with cGEMS: fission product release and aerosol formation
    Journal of Nuclear Engineering. 2022; 3(1): 105-116. https://doi.org/10.3390/jne3010006
    DORA PSI
  • Hartl A, Jurányi F, Krack M, Lunkenheimer P, Schulz A, Sheptyakov D, et al.
    Dynamically disordered hydrogen bonds in the hureaulite-type phosphatic oxyhydroxide Mn5[(PO4)2(PO3(OH))2](HOH)4
    Journal of Chemical Physics. 2022; 156(9): 094502 (18 pp.). https://doi.org/10.1063/5.0083856
    DORA PSI
  • Bocharov D, Chesnokov A, Chikvaidze G, Gabrusenoks J, Ignatans R, Kalendarev R, et al.
    A comprehensive study of structure and properties of nanocrystalline zinc peroxide
    Journal of Physics and Chemistry of Solids. 2022; 160: 110318 (10 pp.). https://doi.org/10.1016/j.jpcs.2021.110318
    DORA PSI

2021

  • Cozzo C, Lind T, Bertsch J, Nichenko S, Girardin G
    Quantifying the benefits of the reduced oxidation kinetics in chromium-coated cladding: a parametric study
    In: Vázquez-Rodriguez C, Jiménez Carrascosa A, Estevez Albuja S, Duran Vinuesa LF, eds. Book of Proceedings. European nuclear young generation forum 2021. sine loco: European Nuclear Young Generation Forum; 2021:245-248.
    DORA PSI
  • Bocharov D, Pudza I, Klementiev K, Krack M, Kuzmin A
    Study of high-temperature behaviour of ZnO by ab initio molecular dynamics simulations and X-ray absorption spectroscopy
    Materials. 2021; 14(18): 5206 (9 pp.). https://doi.org/10.3390/ma14185206
    DORA PSI
  • Nichenko S, Kalilainen J, Fernandez Moguel L, Lind T
    Modelling of fission products release in VERDON-1 experiment with cGEMS: coupling of severe accident code MELCOR with GEMS thermodynamic modelling package
    Annals of Nuclear Energy. 2021; 152: 107972 (11 pp.). https://doi.org/10.1016/j.anucene.2020.107972
    DORA PSI