Recent publications are listed below. For an extensive overview we kindly refer you to our publication repository DORA.
2025
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Merboldt M, Schüler M, Schmitt D, Bange JP, Bennecke W, Gadge K, et al.
Observation of Floquet states in graphene
Nature Physics. 2025: 7047 (13 pp.). https://doi.org/10.1038/s41567-025-02889-7
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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. https://doi.org/10.1038/s41524-025-01570-0
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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
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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
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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
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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
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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
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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
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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
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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
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Bustamante CM, Sidler D, Ruggenthaler M, Rubio Á
The relevance of degenerate states in chiral polaritonics
Journal of Chemical Physics. 2024; 161(24): 244101 (9 pp.). https://doi.org/10.1063/5.0235935
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Marrazzo A, Beck S, Margine ER, Marzari N, Mostofi AA, Qiao J, et al.
Wannier-function software ecosystem for materials simulations
Reviews of Modern Physics. 2024; 96(4): 045008 (54 pp.). https://doi.org/10.1103/RevModPhys.96.045008
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Lani G, Marzari N
Potential energy surfaces from many-body functionals: Analytical benchmarks and conserving many-body approximations
Physical Review Research. 2024; 6(4): 043304 (16 pp.). https://doi.org/10.1103/PhysRevResearch.6.043304
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Zadoks A, Marrazzo A, Marzari N
Spectral operator representations
npj Computational Materials. 2024; 10(1): 278 (12 pp.). https://doi.org/10.1038/s41524-024-01446-9
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Schubert Y, Luber S, Marzari N, Linscott E
Predicting electronic screening for fast Koopmans spectral functional calculations
npj Computational Materials. 2024; 10(1): 299 (12 pp.). https://doi.org/10.1038/s41524-024-01484-3
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Bao C, Schüler M, Xiao T, Wang F, Zhong H, Lin T, et al.
Manipulating the symmetry of photon-dressed electronic states
Nature Communications. 2024; 15(1): 10535 (10 pp.). https://doi.org/10.1038/s41467-024-54760-7
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Blum V, Asahi R, Autschbach J, Bannwarth C, Bihlmayer G, Blügel S, et al.
Roadmap on methods and software for electronic structure based simulations in chemistry and materials
Electronic Structure. 2024; 6(4): 042501 (60 pp.). https://doi.org/10.1088/2516-1075/ad48ec
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Katheras AS, Karalis K, Krack M, Scheinost AC, Churakov SV
Computational study on the octahedral surfaces of magnetite nanoparticles and their solvent interaction
Environmental Science and Technology. 2024; 58(47): 21068-21076. https://doi.org/10.1021/acs.est.4c06531
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Freudenstein J, Ito S, Schüler M, Meierhofer M, Schlauderer S, Reimann J, et al.
Subcycle formation of Floquet-Bloch bands
In: 2024 49th international conference on Infrared, millimeter, and terahertz waves IRMMW-THz 2024. International conference on infrared and millimeter waves. IEEE Computer Society; 2024. https://doi.org/10.1109/IRMMW-THz60956.2024.10697707
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Vogler M, Steensen SK, Ramírez FF, Merker L, Busk J, Carlsson JM, et al.
Autonomous battery optimization by deploying distributed experiments and simulations
Advanced Energy Materials. 2024; 14(46): 2403263 (13 pp.). https://doi.org/10.1002/aenm.202403263
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Yen Y, Krieger JA, Yao M, Robredo I, Manna K, Yang Q, et al.
Controllable orbital angular momentum monopoles in chiral topological semimetals
Nature Physics. 2024; 20: 1912-1918. https://doi.org/10.1038/s41567-024-02655-1
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Pazhedath A, Bastonero L, Marzari N, Simoncelli M
First-principles characterization of thermal conductivity in LaPO4-based alloys
Physical Review Applied. 2024; 22(2): 024064 (21 pp.). https://doi.org/10.1103/PhysRevApplied.22.024064
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Du D, Baird TJ, Eimre K, Bonella S, Pizzi G
Jupyter widgets and extensions for education and research in computational physics and chemistry
Computer Physics Communications. 2024; 305: 109353 (11 pp.). https://doi.org/10.1016/j.cpc.2024.109353
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Liu X, Erbas B, Conde-Rubio A, Rivano N, Wang Z, Jiang J, et al.
Deterministic grayscale nanotopography to engineer mobilities in strained MoS2 FETs
Nature Communications. 2024; 15(1): 6934 (12 pp.). https://doi.org/10.1038/s41467-024-51165-4
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Ferretti A, Chiarotti T, Marzari N
Green's function embedding using sum-over-pole representations
Physical Review B. 2024; 110(4): 045149 (11 pp.). https://doi.org/10.1103/PhysRevB.110.045149
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Chiarotti T, Ferretti A, Marzari N
Energies and spectra of solids from the algorithmic inversion of dynamical Hubbard functionals
Physical Review Research. 2024; 6(3): L032023 (7 pp.). https://doi.org/10.1103/PhysRevResearch.6.L032023
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Marrazzo A, Colonna N
Spin-dependent interactions in orbital-density-dependent functionals: noncollinear Koopmans spectral functionals
Physical Review Research. 2024; 6(3): 033085 (18 pp.). https://doi.org/10.1103/PhysRevResearch.6.033085
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Burgess AC, Linscott E, O'Regan DD
Tilted-plane structure of the energy of finite quantum systems
Physical Review Letters. 2024; 133(2): 026404 (6 pp.). https://doi.org/10.1103/PhysRevLett.133.026404
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Ponet L, Di Lucente E, Marzari N
The energy landscape of magnetic materials
npj Computational Materials. 2024; 10(1): 151 (7 pp.). https://doi.org/10.1038/s41524-024-01310-w
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Evans ML, Bergsma J, Merkys A, Andersen CW, Andersson OB, Beltrán D, et al.
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
Digital Discovery. 2024; 3(8): 1509-1533. https://doi.org/10.1039/d4dd00039k
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Beaulieu S, Dong S, Christiansson V, Werner P, Pincelli T, Ziegler JD, et al.
Berry curvature signatures in chiroptical excitonic transitions
Science Advances. 2024; 10(26): eadk3897 (9 pp.). https://doi.org/10.1126/sciadv.adk3897
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Rivano N, Marzari N, Sohier T
Density functional perturbation theory for one-dimensional systems: Implementation and relevance for phonons and electron-phonon interactions
Physical Review B. 2024; 109(24): 245426 (13 pp.). https://doi.org/10.1103/PhysRevB.109.245426
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Cignarella C, Campi D, Marzari N
Searching for the thinnest metallic wire
ACS Nano. 2024; 18(25): 16101-16112. https://doi.org/10.1021/acsnano.3c12802
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Katzbaer RR, Gelin S, Theibault MJ, Khan MM, Chandler C, Colonna N, et al.
Data-intensive exploration of the photoelectrochemical responses of main-group metal sulfides
Journal of Physical Chemistry C. 2024; 128(22): 8874-8882. https://doi.org/10.1021/acs.jpcc.4c00341
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Ingall JE, Linscott E, Colonna N, Page AJ, Keast VJ
Accurate and efficient computation of the fundamental bandgap of the vacancy-ordered double perovskite Cs2TiBr6
Journal of Physical Chemistry C. 2024; 128(22): 9217-9228. https://doi.org/10.1021/acs.jpcc.3c07957
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Sidler D, Schnappinger T, Obzhirov A, Ruggenthaler M, Kowalewski M, Rubio A
Unraveling a cavity-induced molecular polarization mechanism from collective vibrational strong coupling
Journal of Physical Chemistry Letters. 2024; 15(19): 5208-5214. https://doi.org/10.1021/acs.jpclett.4c00913
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Kraus P, Bainglass E, Ramirez FF, Svaluto-Ferro E, Ercole L, Kunz B, et al.
A bridge between trust and control: computational workflows meet automated battery cycling
Journal of Materials Chemistry A. 2024; 12(18): 10773-10783. https://doi.org/10.1039/d3ta06889g
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Bastonero L, Marzari N
Automated all-functionals infrared and Raman spectra
npj Computational Materials. 2024; 10(1): 55 (12 pp.). https://doi.org/10.1038/s41524-024-01236-3
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Tam DW, Colonna N, Alarab F, Strocov VN, Gawryluk DJ, Pomjakushina E, et al.
Flat-band hybridization between f and d states near the Fermi energy of SmCoIn5
npj Quantum Materials. 2024; 9(1): 26 ( 8 pp.). https://doi.org/10.1038/s41535-024-00632-8
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Grassano D, Marzari N, Campi D
High-throughput screening of Weyl semimetals
Physical Review Materials. 2024; 8(2): 024201 (7 pp.). https://doi.org/10.1103/PhysRevMaterials.8.024201
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Grassano D, Binci L, Marzari N
Type-I antiferromagnetic Weyl semimetal InMnTi2
Physical Review Research. 2024; 6(1): 013140 (8 pp.). https://doi.org/10.1103/PhysRevResearch.6.013140
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Bonfà P, Onuorah IJ, Lang F, Timrov I, Monacelli L, Wang C, et al.
Magnetostriction-driven muon localization in an antiferromagnetic oxide
Physical Review Letters. 2024; 132(4): 046701 (7 pp.). https://doi.org/10.1103/PhysRevLett.132.046701
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Katheras AS, Karalis K, Krack M, Scheinost AC, Churakov SV
Stability and speciation of hydrated magnetite {111} surfaces from ab initio simulations with relevance for geochemical redox processes
Environmental Science and Technology. 2024; 58: 935-946. https://doi.org/10.1021/acs.est.3c07202
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Bosoni E, Beal L, Bercx M, Blaha P, Blügel S, Bröder J, et al.
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Nature Reviews Physics. 2024; 6: 45-58. https://doi.org/10.1038/s42254-023-00655-3
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Marelli E, Lyu J, Morin M, Leménager M, Shang T, Yüzbasi NS, et al.
Cobalt-free layered perovskites RBaCuFeO5+δ (R = 4f lanthanide) as electrocatalysts for the oxygen evolution reaction
EES Catalysis. 2024; 2(1): 335-350. https://doi.org/10.1039/D3EY00142C
DORA PSI
2023
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Gebreyesus G, Bastonero L, Kotiuga M, Marzari N, Timrov I
Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO3
Physical Review B. 2023; 108(23): 235171 (15 pp.). https://doi.org/10.1103/PhysRevB.108.235171
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dos Santos Dias M, Biniskos N, dos Santos FJ, Schmalzl K, Persson J, Bourdarot F, et al.
Topological magnons driven by the Dzyaloshinskii-Moriya interaction in the centrosymmetric ferromagnet Mn5Ge3
Nature Communications. 2023; 14(1): 7321 (8 pp.). https://doi.org/10.1038/s41467-023-43042-3
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Qiao J, Pizzi G, Marzari N
Automated mixing of maximally localized Wannier functions into target manifolds
npj Computational Materials. 2023; 9(1): 206 (9 pp.). https://doi.org/10.1038/s41524-023-01147-9
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Qiao J, Pizzi G, Marzari N
Projectability disentanglement for accurate and automated electronic-structure Hamiltonians
npj Computational Materials. 2023; 9(1): 208 (14 pp.). https://doi.org/10.1038/s41524-023-01146-w
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Lysne M, Schüler M, Werner P
Quantum optics measurement scheme for quantum geometry and topological invariants
Physical Review Letters. 2023; 131(15): 156901 (7 pp.). https://doi.org/10.1103/PhysRevLett.131.156901
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Binci L, Marzari N
Noncollinear DFT+U and Hubbard parameters with fully relativistic ultrasoft pseudopotentials
Physical Review B. 2023; 108(11): 115157 (10 pp.). https://doi.org/10.1103/PhysRevB.108.115157
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Rivano N, Marzari N, Sohier T
Infrared-active phonons in one-dimensional materials and their spectroscopic signatures
npj Computational Materials. 2023; 9(1): 194 (7 pp.). https://doi.org/10.1038/s41524-023-01140-2
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Binci L, Kotiuga M, Timrov I, Marzari N
Hybridization driving distortions and multiferroicity in rare-earth nickelates
Physical Review Research. 2023; 5(3): 033146 (9 pp.). https://doi.org/10.1103/PhysRevResearch.5.033146
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Ghiringhelli LM, Baldauf C, Bereau T, Brockhauser S, Carbogno C, Chamanara J, et al.
Shared metadata for data-centric materials science
Scientific Data. 2023; 10: 626 (18 pp.). https://doi.org/10.1038/s41597-023-02501-8
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Vogler M, Busk J, Hajiyani H, Jørgensen PB, Safaei N, Castelli IE, et al.
Brokering between tenants for an international materials acceleration platform
Matter. 2023; 6(9): 2647-2665. https://doi.org/10.1016/j.matt.2023.07.016
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Linscott EB, Colonna N, De Gennaro R, Nguyen NL, Borghi G, Ferretti A, et al.
koopmans: an open-source package for accurately and efficiently predicting spectral properties with Koopmans functionals
Journal of Chemical Theory and Computation. 2023; 19(20): 7097-7111. https://doi.org/10.1021/acs.jctc.3c00652
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Di Lucente E, Simoncelli M, Marzari N
Crossover from Boltzmann to Wigner thermal transport in thermoelectric skutterudites
Physical Review Research. 2023; 5(3): 033125 (15 pp.). https://doi.org/10.1103/PhysRevResearch.5.033125
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Tam DW, Colonna N, Kumar N, Piamonteze C, Alarab F, Strocov VN, et al.
Charge fluctuations in the intermediate-valence ground state of SmCoIn5
Communications Physics. 2023; 6(1): 223 (11 pp.). https://doi.org/10.1038/s42005-023-01339-1
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Biniskos N, dos Santos FJ, dos Santos Dias M, Raymond S, Schmalzl K, Steffens P, et al.
An overview of the spin dynamics of antiferromagnetic Mn5Si3
APL Materials. 2023; 11(8): 081103 (9 pp.). https://doi.org/10.1063/5.0156028
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Murakami Y, Schüler M, Arita R, Werner P
Suppression of heating by multicolor driving protocols in Floquet-engineered strongly correlated systems
Physical Review B. 2023; 108(3): 035151 (15 pp.). https://doi.org/10.1103/PhysRevB.108.035151
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Medrano G, Bainglass E, Andreussi O
Uncoupling system and environment simulation cells for fast-scaling modeling of complex continuum embeddings
Journal of Chemical Physics. 2023; 159(5): 054103 (12 pp.). https://doi.org/10.1063/5.0150298
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Campi D, Mounet N, Gibertini M, Pizzi G, Marzari N
Expansion of the Materials Cloud 2D database
ACS Nano. 2023; 17(12): 11268-11278. https://doi.org/10.1021/acsnano.2c11510
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dos Santos FJ, Marzari N
Fermi energy determination for advanced smearing techniques
Physical Review B. 2023; 107(19): 195122 (10 pp.). https://doi.org/10.1103/PhysRevB.107.195122
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Pudza I, Bocharov D, Anspoks A, Krack M, Kalinko A, Welter E, et al.
Unraveling the interlayer and intralayer coupling in two-dimensional layered MoS2 by X-ray absorption spectroscopy and ab initio molecular dynamics simulations
Materials Today Communications. 2023; 35: 106359 (8 pp.). https://doi.org/10.1016/j.mtcomm.2023.106359
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Bonacci M, Qiao J, Spallanzani N, Marrazzo A, Pizzi G, Molinari E, et al.
Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows
npj Computational Materials. 2023; 9(1): 74 (10 pp.). https://doi.org/10.1038/s41524-023-01027-2
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Ito S, Schüler M, Meierhofer M, Schlauderer S, Freudenstein J, Reimann J, et al.
Build-up and dephasing of Floquet–Bloch bands on subcycle timescales
Nature. 2023; 616: 696-701. https://doi.org/10.1038/s41586-023-05850-x
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Schüler M, Schmitt T, Werner P
Probing magnetic orbitals and Berry curvature with circular dichroism in resonant inelastic X-ray scattering
npj Quantum Materials. 2023; 8(1): 6 (9 pp.). https://doi.org/10.1038/s41535-023-00538-x
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Du D, Baird TJ, Bonella S, Pizzi G
OSSCAR, an open platform for collaborative development of computational tools for education in science
Computer Physics Communications. 2023; 282: 108546 (12 pp.). https://doi.org/10.1016/j.cpc.2022.108546
DORA PSI
2022
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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
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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
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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
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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
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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
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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
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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
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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.
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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
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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
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