Publications

Arumugam VK, Mantzaras J, Gantenbein A, Doll U, Schildhauer T
Experimental and numerical investigation of high-pressure methane catalytic synthesis from H₂ and CO₂
Proceedings of the Combustion Institute. 2024; 40(1-4): 105206 (7 pp.). https://doi.org/10.1016/j.proci.2024.105206
DORA PSI

Cignarella C, Campi D, Marzari N
Searching for the thinnest metallic wire
ACS Nano. 2024. https://doi.org/10.1021/acsnano.3c12802
DORA PSI

Kampili M, Kelm S, Dehbi A, Liu X, Allelein HJ
CFD simulations of natural convection particle-laden flow with CRW turbulent dispersion model employing the specialized solver containmentFOAM
Advanced Powder Technology. 2024; 35(6): 104502 (15 pp.). https://doi.org/10.1016/j.apt.2024.104502
DORA PSI

Muralikrishnan S, Frey M, Vinciguerra A, Ligotino M, Cerfon AJ, Stoyanov M, et al.
Scaling and performance portability of the particle-in-cell scheme for plasma physics applications through mini-apps targeting exascale architectures
In: Bader M, Dubey A, Lusch B, eds. SIAM conference on parallel processing for scientific computing. 2024 SIAM conference on parallel processing for scientific computing, PP 2024. Philadelphia: Society for Industrial and Applied Mathematics Publications; 2024:26-38.
DORA PSI

Stricker L, Derlet PM, Demirörs AF, Vutukuri HR, Vermant J
Unifying Atoms and colloids near the glass transition through bond-order topology
Physical Review Letters. 2024; 132(21): 218202 (7 pp.). https://doi.org/10.1103/PhysRevLett.132.218202
DORA PSI

Tsujino S, Sato Y, Jia S, Kepa MW, Trampari S, Tomizaki T
Inertial mixing of acoustically levitated droplets for time-lapse protein crystallography
Droplet. 2024; e132. https://doi.org/10.1002/dro2.132
DORA PSI

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
DORA PSI

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
DORA PSI

Daas HAL, Ballard G, Grigori L, Kumar S, Rouse K
Communication lower bounds and optimal algorithms for multiple tensor-times-matrix computation
SIAM Journal on Matrix Analysis and Applications. 2024; 45(1): 450-477. https://doi.org/10.1137/22M1510443
DORA PSI

Li C, Hu Z, Hou X, Xu S, Wu Z, Du K, et al.
Molecular intercalation in the van der Waals antiferromagnets FePS₃ and NiPS₃
Physical Review B. 2024; 109(18): 184407 (11 pp.). https://doi.org/10.1103/PhysRevB.109.184407
DORA PSI

Sadr M, Hadjiconstantinou NG, Gorji MH
Wasserstein-penalized entropy closure: a use case for stochastic particle methods
Journal of Computational Physics. 2024; 511: 113066 (27 pp.). https://doi.org/10.1016/j.jcp.2024.113066
DORA PSI

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
DORA PSI

Aliyah K, Appel C, Lazaridis T, Prehal C, Ammann M, Xu L, et al.
Operando scanning small-/wide-angle X-ray scattering for polymer electrolyte fuel cells: investigation of catalyst layer saturation and membrane hydration- capabilities and challenges
ACS Applied Materials and Interfaces. 2024; 16: 25938-25952. https://doi.org/10.1021/acsami.3c11173
DORA PSI

Tummuru T, Chen A, Lenggenhager PM, Neupert T, Maciejko J, Bzdušek T
Hyperbolic Non-Abelian semimetal
Physical Review Letters. 2024; 132(20): 206601 (7 pp.). https://doi.org/10.1103/PhysRevLett.132.206601
DORA PSI

Moser B, Kacprzak T, Fischbacher S, Refregier A, Grimm D, Tortorelli L
Simulation-based inference of deep fields: galaxy population model and redshift distributions
Journal of Cosmology and Astroparticle Physics. 2024; 2024(5): 049 (37 pp.). https://doi.org/10.1088/1475-7516/2024/05/049
DORA PSI

Tang Y, Béjar B, Vidal R
Semantic-aware video representation for few-shot action recognition
In: 2024 IEEE winter conference on applications of computer vision (WACV 2024). Proceedings. Piscataway, NJ: Institute of Electrical and Electronics Engineers (IEEE); 2024:6444-6454. https://doi.org/10.1109/WACV57701.2024.00633
DORA PSI

Hadžiabdić M, Hodža A, Ničeno B
Modelling urban canopy with object-based porosity model
International Journal of Heat and Fluid Flow. 2024; 107: 109394 (14 pp.). https://doi.org/10.1016/j.ijheatfluidflow.2024.109394
DORA PSI

Romankov V, Bernhardt M, Heinrich M, Vaclavkova D, Harriman K, Daffé N, et al.
Orientation-driven large magnetic hysteresis of Er(III) cyclooctatetraenide-based single-ion magnets adsorbed on Ag(100)
Small Science. 2024. https://doi.org/10.1002/smsc.202400115
DORA PSI

Aksoy ÖM, Mudry C, Furusaki A, Tiwari A
Lieb-Schultz-Mattis anomalies and web of dualities induced by gauging in quantum spin chains
SciPost Physics. 2024; 16(1): 022 (72 pp.). https://doi.org/10.21468/SciPostPhys.16.1.022
DORA PSI

Mohelsky I, Wyzula J, Le Mardelé F, Abadizaman F, Caha O, Dubroka A, et al.
Electronic band structure of Sb2Te3
Physical Review B. 2024; 109(16): 165205 (11 pp.). https://doi.org/10.1103/PhysRevB.109.165205
DORA PSI

Wietek A, Capponi S, Läuchli AM
Quantum electrodynamics in 2+1 dimensions as the organizing principle of a triangular lattice antiferromagnet
Physical Review X. 2024; 14(2): 021010 (16 pp.). https://doi.org/10.1103/PhysRevX.14.021010
DORA PSI

Dey A, Mross DF
Entanglement spectroscopy of anomalous surface states
Physical Review Research. 2024; 6(2): 023047 (10 pp.). https://doi.org/10.1103/PhysRevResearch.6.023047
DORA PSI

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
DORA PSI

Berner P, Refregier A, Moser B, Tortorelli L, Machado Poletti Valle LF, Kacprzak T
Fast forward modelling of galaxy spatial and statistical distributions
Journal of Cosmology and Astroparticle Physics. 2024; 2024(4): 023 (34 pp.). https://doi.org/10.1088/1475-7516/2024/04/023
DORA PSI

Nygård K, McDonald SA, González JB, Haghighat V, Appel C, Larsson E, et al.
ForMAX – a beamline for multiscale and multimodal structural characterization of hierarchical materials
Journal of Synchrotron Radiation. 2024; 31(Pt 2): 363-377. https://doi.org/10.1107/S1600577524001048
DORA PSI

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
DORA PSI

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
DORA PSI

Bagchi M, Brede J, Ramires A, Ando Y
Rotation of gap nodes in the topological superconductor Cu_x(PbSe)₅(Bi₂Se₃)₆
Physical Review B. 2024; 109(10): 104507 (10 pp.). https://doi.org/10.1103/PhysRevB.109.104507
DORA PSI

Fan Y, Xi N, Liu C, Normand B, Yu R
Field-controlled multicritical behavior and emergent universality in fully frustrated quantum magnets
npj Quantum Materials. 2024; 9(1): 25 (9 pp.). https://doi.org/10.1038/s41535-024-00636-4
DORA PSI

Błachucki W, Johnson PJM, Usov I, Divall E, Cirelli C, Knopp G, et al.
Correlation of refractive index based and THz streaking arrival time tools for a hard X-ray free-electron laser
Journal of Synchrotron Radiation. 2024; 31(Pt 2): 233-242. https://doi.org/10.1107/S1600577523010500
DORA PSI

Krupnik L, Avaro J, Liebi M, Anaraki NI, Kohlbrecher J, Sologubenko A, et al.
Iron-carbohydrate complexes treating iron anaemia: understanding the nano-structure and interactions with proteins through orthogonal characterisation
Journal of Controlled Release. 2024; 368: 566-579. https://doi.org/10.1016/j.jconrel.2024.02.044
DORA PSI

Kaiser F, Sato Y, Gabriel S
Subcooled forced convection boiling flow measured using high-resolution techniques at the COSMOS-L facility and accompanying CFD simulation employing an interface-tracking scheme
International Journal of Multiphase Flow. 2024; 174: 104772 (19 pp.). https://doi.org/10.1016/j.ijmultiphaseflow.2024.104772
DORA PSI

Fadler P, Schmidt KP, Li J, Eckstein M
Engineering photon-mediated long-range spin interactions in Mott insulators
Physical Review B. 2024; 109(8): 085149 (23 pp.). https://doi.org/10.1103/PhysRevB.109.085149
DORA PSI

Huang RZ, Zhang L, Läuchli AM, Haegeman J, Verstraete F, Vanderstraeten L
Emergent conformal boundaries from finite-entanglement scaling in matrix product states
Physical Review Letters. 2024; 132(8): 086503 (6 pp.). https://doi.org/10.1103/PhysRevLett.132.086503
DORA PSI

Amato L, Müller M
Ultrafast light-induced long-range antiferromagnetic correlations in paramagnets
Physical Review B. 2024; 109(5): 054424 (11 pp.). https://doi.org/10.1103/PhysRevB.109.054424
DORA PSI

Barends TRM, Gorel A, Bhattacharyya S, Schirò G, Bacellar C, Cirelli C, et al.
Influence of pump laser fluence on ultrafast myoglobin structural dynamics
Nature. 2024; 626(8000): 905-911. https://doi.org/10.1038/s41586-024-07032-9
DORA PSI

Wang Z, Riechers B, Derlet PM, Maaß R
Atomic cluster dynamics causes intermittent aging of metallic glasses
Acta Materialia. 2024; 267: 119730 (9 pp.). https://doi.org/10.1016/j.actamat.2024.119730
DORA PSI

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
DORA PSI

Weber CC, De Angelis S, Meinert R, Appel C, Holler M, Guizar-Sicairos M, et al.
Microporous transport layers facilitating low iridium loadings in polymer electrolyte water electrolysis
EES Catalysis. 2024; 2(2): 585-602. https://doi.org/10.1039/d3ey00279a
DORA PSI

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
DORA PSI

Cellini A, Shankar MK, Nimmrich A, Hunt LA, Monrroy L, Mutisya J, et al.
Directed ultrafast conformational changes accompany electron transfer in a photolyase as resolved by serial crystallography
Nature Chemistry. 2024; 16: 624-632. https://doi.org/10.1038/s41557-023-01413-9
DORA PSI

Banerjee A, Jay RM, Leitner T, Wang RP, Harich J, Stefanuik R, et al.
Accessing metal-specific orbital interactions in C-H activation with resonant inelastic X-ray scattering
Chemical Science. 2024; 15(7): 2398-2409. https://doi.org/10.1039/d3sc04388f
DORA PSI

Bures L, Bucci M, Sato Y, Bucci M
A coarse grid approach for single bubble boiling simulations with the volume of fluid method
Computers and Fluids. 2024; 271: 106182 (16 pp.). https://doi.org/10.1016/j.compfluid.2024.106182
DORA PSI

Musavi SH, Ashrafizaadeh M, Khatoonabadi SM
Off-lattice interfacial force scheme for simulation of multiphase flows using meshless lattice Boltzmann method
Mathematics and Computers in Simulation. 2024; 220: 29-43. https://doi.org/10.1016/j.matcom.2024.01.009
DORA PSI

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
DORA PSI

Lee WC, Yu L, Oscarsson J, Ochapski MW, Sagehashi R, Zhang Y, et al.
Monolayer calibration of endofullerenes with x-ray absorption from implanted keV ion doses
Journal of Vacuum Science and Technology A: Vacuum, Surfaces, and Films. 2024; 42(2): 023406 (5 pp.). https://doi.org/10.1116/6.0003302
DORA PSI

Fogh E, Nayak M, Prokhnenko O, Bartkowiak M, Munakata K, Soh JR, et al.
Field-induced bound-state condensation and spin-nematic phase in SrCu₂(BO₃)₂ revealed by neutron scattering up to 25.9 T
Nature Communications. 2024; 15(1): 442 (10 pp.). https://doi.org/10.1038/s41467-023-44115-z
DORA PSI

Beckert A, Grimm M, Wili N, Tschaggelar R, Jeschke G, Matmon G, et al.
Emergence of highly coherent two-level systems in a noisy and dense quantum network
Nature Physics. 2024; 20: 472-478. https://doi.org/10.1038/s41567-023-02321-y
DORA PSI

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
DORA PSI

Guguchia Z, Das D, Simutis G, Adachi T, Küspert J, Kitajima N, et al.
Designing the stripe-ordered cuprate phase diagram through uniaxial-stress
Proceedings of the National Academy of Sciences of the United States of America PNAS. 2024; 121(1): e2303423120 (9 pp.). https://doi.org/10.1073/pnas.2303423120
DORA PSI

Khatoonabadi M, Prasianakis NI, Mantzaras J
A pore-level 3D lattice Boltzmann simulation of mass transport and reaction in catalytic particles used for methane synthesis
International Journal of Heat and Mass Transfer. 2024; 221: 125025 (16 pp.). https://doi.org/10.1016/j.ijheatmasstransfer.2023.125025
DORA PSI

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
DORA PSI

Albà A, Adelmann A, Münster L, Rochman D, Boiger R
Fast uncertainty quantification of spent nuclear fuel with neural networks
Annals of Nuclear Energy. 2024; 196: 110204 (8 pp.). https://doi.org/10.1016/j.anucene.2023.110204
DORA PSI

Marelli E, Lyu J, Morin M, Leménager M, Shang T, Yüzbasi NS, et al.
Cobalt-free layered perovskites RBaCuFeO_5+δ (R = 4f lanthanide) as electrocatalysts for the oxygen evolution reaction
EES Catalysis. 2024; 1(2): 335-350. https://doi.org/10.1039/D3EY00142C
DORA PSI

Bharadwaj V, Malik OA, Murray R, Grigori L, Buluc A, Demmel J
Fast exact leverage score sampling from Khatri-Rao products with applications to tensor decomposition
In: Advances in Neural Information Processing Systems. Vol. 36. NeurIPS Proceedings. ; 2023:1-28. https://proceedings.neurips.cc/paper_files/paper/2023/hash/959f70ee50044bed305e48e3484005a7-Abstract-Conference.html.
DORA PSI

Hadžiabdić M, Hodža A, Ničeno B
Modeling urban canopy with object-based porosity model
In: International symposium on turbulence, heat and mass transfer. Proceedings of the international symposium on turbulence, heat and mass transfer. Danbury: Begell House Inc.; 2023.
DORA PSI

Hafizović M, Hadžiabdić M, Ničeno B
Simulation of pollutant dispersion in a real urban configuration under strong stratification
In: International symposium on turbulence, heat and mass transfer. Proceedings of the international symposium on turbulence, heat and mass transfer. Danbury: Begell House; 2023.
DORA PSI

Ashton AW, Zimoch E, Yao X (M), Fries S, Braun H-H
The controls and science IT project for the SLS 2.0 upgrade
In: 19th international conference on accelerator large experimental physics control system. Geneva: JACoW Publishing; 2023:1616-1619. https://doi.org/10.18429/JACoW-ICALEPCS2023-FR1BCO04
DORA PSI

Wakonig K, Ashton A, Minotti C
SciLog: a flexible logbook system for experiment data management
In: 19th international conference on accelerator large experimental physics control system. Geneva: JACoW Publishing; 2023:1512-1515. https://doi.org/10.18429/JACoW-ICALEPCS2023-THPDP073
DORA PSI

Minotti C, Ashton A, Bliven S
Enhancing data management with SciCat: a comprehensive overview of a metadata catalogue for research infrastructures
In: 19th international conference on accelerator large experimental physics control system. Geneva: JACoW Publishing; 2023:1195-1200. https://doi.org/10.18429/JACoW-ICALEPCS2023-THMBCMO02
DORA PSI

Wakonig K, Appel C, Ashton A, Augustin S, Holler M, Usov I, et al.
A beamline and experiment control system for SLS 2.0
In: 19th international conference on accelerator large experimental physics control system. Geneva: JACoW Publishing; 2023:71-77. https://doi.org/10.18429/JACoW-ICALEPCS2023-MO2AO02
DORA PSI

Błachucki W, Johnson PJM, Usov I, Arrell C
Complexities in calibration of THz streaking based photoelectron arrival time tool at X-ray free electron lasers
In: Conference on lasers and electro-optics (CLEO). Red Hook: Institute of Electrical and Electronics Engineers; 2023:JW2A.7 (2 pp.). https://doi.org/10.1364/CLEO_AT.2023.JW2A.7
DORA PSI

Dehbi A, Kapulla R
CFD simulations of large-scale tests highlighting the effects of thermal radiation in steam-containing atmospheres
Presented at:
DORA PSI

Ishikawa Y, Endo K, Narabayashi T, Suckow D, Espegren F, Lind T, et al.
Advanced FCVS system using silver zeolite AgX, AgR and XeA
In: 20th international topical meeting on nuclear reactor thermal hydraulics (NURETH-20). Illinois: American Nuclear Society; 2023:4248-4255. https://doi.org/10.13182/NURETH20-40634
DORA PSI

Mantzaras J, Arumugan VK, Theile J, Suckow D, Espegren F, Lind T
Recombination of hydrogen and carbon monoxide on silver-based zeolites in the presence of steam and at pressures up to 3 bar
In: 20th international topical meeting on nuclear reactor thermal hydraulics (NURETH-20). Illinois: American Nuclear Society; 2023:4020-4033. https://doi.org/10.13182/NURETH20-40692
DORA PSI

Lindley B, Velarde FA, Baker U, Bodi J, Cosgrove P, Charles A, et al.
Impact of thermal-hydraulic feedback and differential thermal expansion on european sodium-cooled fast reactor core power distribution
Journal of Nuclear Engineering and Radiation Science. 2023; 9(3): 031301 (13 pp.). https://doi.org/10.1115/1.4056930
DORA PSI

Cukrov A, Landek D, Sato Y, Boras I, Ničeno B
Water entry of a heated axisymmetric vertical cylinder
Energies. 2023; 16(24): 7926 (15 pp.). https://doi.org/10.3390/en16247926
DORA PSI

Ansuinelli P, Béjar Haro B, Ekinci Y, Mochi I
Towards fast ptychography image reconstruction of EUV masks by deep neural networks
In: Liang T, ed. Photomask technology. Vol. 12751. Proceedings of SPIE - the international society for optical rngineering. SPIE; 2023:127510Q (10 pp.). https://doi.org/10.1117/12.2685227
DORA PSI

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
DORA PSI

Lenggenhager PM, Maciejko J, Bzdušek T
Non-abelian hyperbolic band theory from supercells
Physical Review Letters. 2023; 131(22): 226401 (7 pp.). https://doi.org/10.1103/PhysRevLett.131.226401
DORA PSI

Eberharter AA, Vanderstraeten L, Verstraete F, Läuchli AM
Extracting the speed of light from matrix product states
Physical Review Letters. 2023; 131(22): 226502 (7 pp.). https://doi.org/10.1103/PhysRevLett.131.226502
DORA PSI

Christou N-E, Apostolopoulou V, Melo DVM, Ruppert M, Fadini A, Henkel A, et al.
Time-resolved crystallography captures light-driven DNA repair
Science. 2023; 382(6674): 1015-1020. https://doi.org/10.1126/science.adj4270
DORA PSI

Khasanov R, Ramires A, Grinenko V, Shipulin I, Kikugawa N, Sokolov DA, et al.
In-plane magnetic penetration depth in Sr₂RuO₄: muon-spin rotation and relaxation study
Physical Review Letters. 2023; 131(23): 236001 (8 pp.). https://doi.org/10.1103/PhysRevLett.131.236001
DORA PSI

Wranik M, Kepa MW, Beale EV, James D, Bertrand Q, Weinert T, et al.
A multi-reservoir extruder for time-resolved serial protein crystallography and compound screening at X-ray free-electron lasers
Nature Communications. 2023; 14(1): 7956 (12 pp.). https://doi.org/10.1038/s41467-023-43523-5
DORA PSI

Maestre-Reyna M, Wang P-H, Nango E, Hosokawa Y, Saft M, Furrer A, et al.
Visualizing the DNA repair process by a photolyase at atomic resolution
Science. 2023; 382(6674): eadd7795 (14 pp.). https://doi.org/10.1126/science.add7795
DORA PSI

Bocquet H, Derlet PM
Searching for activated transitions in complex magnetic systems
Physical Review B. 2023; 108(17): 174419 (14 pp.). https://doi.org/10.1103/PhysRevB.108.174419
DORA PSI

Milne CJ, Nagornova N, Pope T, Chen HY, Rossi T, Szlachetko J, et al.
Disentangling the evolution of electrons and holes in photoexcited ZnO nanoparticles
Structural Dynamics. 2023; 10(6): 064501 (9 pp.). https://doi.org/10.1063/4.0000204
DORA PSI

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
DORA PSI

Balabanov O, Beaupère M, Grigori L, Lederer V
Block subsampled randomized hadamard transform for Nyström approximation on distributed architectures
In: Krause A, Brunskill E, Cho K, Engelhardt B, Sabato S, Scarlett J, eds. International conference on machine learning. Vol. 202. Proceedings of machine learning research. sine loco: ML Research Press; 2023:1564-1576. https://proceedings.mlr.press/v202/balabanov23a/balabanov23a.pdf.
DORA PSI

Di Colandrea F, Amato L, Schiattarella R, Dauphin A, Cardano F
Retrieving space-dependent polarization transformations via near-optimal quantum process tomography
Optics Express. 2023; 31(20): 31698-31717. https://doi.org/10.1364/OE.491518
DORA PSI

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
DORA PSI

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
DORA PSI

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
DORA PSI

Dehbi A, Kapulla R
CFD analyses of large-scale tests highlighting the effects of thermal radiation in steam-containing atmospheres
Nuclear Engineering and Design. 2023; 415: 112710 (12 pp.). https://doi.org/10.1016/j.nucengdes.2023.112710
DORA PSI

Gassner M, Barranco Garcia J, Tanadini-Lang S, Bertoldo F, Fröhlich F, Guckenberger M, et al.
Saliency-enhanced content-based image retrieval for diagnosis support in dermatology consultation: reader study
JMIR Dermatology. 2023; 6(1): e42129 (10 pp.). https://doi.org/10.2196/42129
DORA PSI

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
DORA PSI

Shipulin I, Stegani N, Maccari I, Kihou K, Lee C-H, Hu Q, et al.
Calorimetric evidence for two phase transitions in Ba_1-xK_xFe₂As₂ with fermion pairing and quadrupling states
Nature Communications. 2023; 14(1): 6734 (9 pp.). https://doi.org/10.1038/s41467-023-42459-0
DORA PSI

Rivano N, Marzari N, Sohier T
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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

Hofhuis K, Wang X, Hrabec A, Luo Z, Liu Z, Gambardella P, et al.
Geometrical control of disorder-induced magnetic domains in planar synthetic antiferromagnets
Physical Review Materials. 2022; 6(3): L033001 (7 pp.). https://doi.org/10.1103/PhysRevMaterials.6.L033001
DORA PSI

Ma J, Nie S, Gui X, Naamneh M, Jandke J, Xi C, et al.
Multiple mobile excitons manifested as sidebands in quasi-one-dimensional metallic TaSe₃
Nature Materials. 2022; 21: 423-429. https://doi.org/10.1038/s41563-022-01201-9
DORA PSI

Schüler M, Pincelli T, Dong S, Devereaux TP, Wolf M, Rettig L, et al.
Polarization-modulated angle-resolved photoemission spectroscopy: toward circular dichroism without circular photons and bloch wave-function reconstruction
Physical Review X. 2022; 12: 011019 (16 pp.). https://doi.org/10.1103/PhysRevX.12.011019
DORA PSI

Mous S, Gotthard G, Ehrenberg D, Sen S, Weinert T, Johnson PJM, et al.
Dynamics and mechanism of a light-driven chloride pump
Science. 2022; 375(6583): 845-851. https://doi.org/10.1126/science.abj6663
DORA PSI

Mikityuk K
Special issue: EU ESFR-SMART project word from the Horizon: 2020 EU ESFR-SMART project coordinator
Journal of Nuclear Engineering and Radiation Science. 2022; 8(1): 010305 (2 pp.). https://doi.org/10.1115/1.4052641
DORA PSI

Omiya K, Nakagawa YO, Koh S, Mizukami W, Gao Q, Kobayashi T
Analytical energy gradient for state-averaged orbital-optimized variational quantum eigensolvers and its application to a photochemical reaction
Journal of Chemical Theory and Computation. 2022; 18(2): 741-748. https://doi.org/10.1021/acs.jctc.1c00877
DORA PSI

Plouffe B, Karamitri A, Flock T, Gallion JM, Houston S, Daly CA, et al.
Structural elements directing G proteins and β-arrestin interactions with the human melatonin type 2 receptor revealed by natural variants
ACS Pharmacology & Translational Science. 2022; 5(2): 89-101. https://doi.org/10.1021/acsptsci.1c00239
DORA PSI

Hollingsworth A, Barthe M-F, Lavrentiev MY, Derlet PM, Dudarev SL, Mason DR, et al.
Comparative study of deuterium retention and vacancy content of self-ion irradiated tungsten
Journal of Nuclear Materials. 2022; 558: 153373 (13 pp.). https://doi.org/10.1016/j.jnucmat.2021.153373
DORA PSI

Sayed MA, Dehbi A, Niceno B, Mikityuk K
Particle subgrid scale modeling in hybrid RANS/LES of turbulent channel flow at low to moderate Reynolds number
Powder Technology. 2022; 397: 117013 (16 pp.). https://doi.org/10.1016/j.powtec.2021.11.057
DORA PSI

Sui R, Mantzaras J, Liu Z, Law CK
Kinetic modeling of total oxidation of propane over rhodium
Combustion and Flame. 2022; 243: 111847 (10 pp.). https://doi.org/10.1016/j.combustflame.2021.111847
DORA PSI

Guidez J, Bodi J, Mikityuk K, Girardi E
Optimization of the European sodium fast reactor secondary sodium loop as part of the ESFR-SMART project
Journal of Nuclear Engineering and Radiation Science. 2022; 8(1): 011323 (10 pp.). https://doi.org/10.1115/1.4052589
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Rineiski A, Mériot C, Marchetti M, Krepel J, Coquelet-Pascal C, Tsige-Tamirat H, et al.
ESFR-SMART core safety measures and their preliminary assessment
Journal of Nuclear Engineering and Radiation Science. 2022; 8(1): 4052588 (10 pp.). https://doi.org/10.1115/1.4052588
DORA PSI

Wong KW, Bures L, Mikityuk K
Interface tracking investigation of the sliding bubbles effects on heat transfer in the laminar regime
Nuclear Technology. 2022; 208(8): 1266-1278. https://doi.org/10.1080/00295450.2021.1971025
DORA PSI

Ponomarev A, Mikityuk K
Modeling of reactivity effects and transient behavior of large sodium fast reactor
Journal of Nuclear Engineering and Radiation Science. 2022; 8(1): 011313 (7 pp.). https://doi.org/10.1115/1.4051514
DORA PSI

Ponomarev A, Mikityuk K, Fridman E, Di Nora VA, Bubelis E, Schikorr M
Superphénix benchmark part II: transient results
Journal of Nuclear Engineering and Radiation Science. 2022; 8(1): 011321 (20 pp.). https://doi.org/10.1115/1.4051877
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Ponomarev A, Mikityuk K, Zhang L, Nikitin E, Fridman E, Álvarez-Velarde F, et al.
Superphénix benchmark part I: results of static neutronics
Journal of Nuclear Engineering and Radiation Science. 2022; 8(1): 011320 (25 pp.). https://doi.org/10.1115/1.4051449
DORA PSI

Fridman E, Álvarez Velarde F, Romojaro Otero P, Tsige-Tamirat H, Jiménez Carrascosa A, García Herranz N, et al.
Neutronic analysis of the European sodium fast reactor: part II - burnup results
Journal of Nuclear Engineering and Radiation Science. 2022; 8(1): 011302 (10 pp.). https://doi.org/10.1115/1.4048765
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Jiménez-Carrascosa A, García-Herranz N, Krepel J, Margulis M, Baker U, Shwageraus E, et al.
Decay heat characterization for the European sodium fast reactor
Journal of Nuclear Engineering and Radiation Science. 2022; 8(1): 4051798 (9 pp.). https://doi.org/10.1115/1.4051798
DORA PSI

Grah A, Tsige-Tamirat H, Guidez J, Gerschenfeld A, Mikityuk K, Bodi J, et al.
Computational fluid dynamic analysis of the ESFR reactor pit cooling system in case of sodium leakage
Journal of Nuclear Engineering and Radiation Science. 2022; 8(1): 011314 (9 pp.). https://doi.org/10.1115/1.4051292
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Guidez J, Bodi J, Mikityuk K, Girardi E, Bittan J, Grah A, et al.
New reactor safety measures for the european sodium fast reactor—part II: preliminary assessment
Journal of Nuclear Engineering and Radiation Science. 2022; 8(1): 011312 (14 pp.). https://doi.org/10.1115/1.4051723
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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
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Collu G, Bierig T, Krebs A-S, Engilberge S, Varma N, Guixà-González R, et al.
Chimeric single α-helical domains as rigid fusion protein connections for protein nanotechnology and structural biology
Structure. 2022; 30(1): 95-106. https://doi.org/10.1016/j.str.2021.09.002
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Grah A, Tsige-Tamirat H, Guidez J, Gerschenfeld A, Mikityuk K, Bodi J, et al.
Preliminary CFD analysis of innovative decay heat removal system for the European Sodium Fast Reactor concept
atw: International Journal of Nuclear Power. 2021; 66(6): 41-48. https://www.kernd.de/kernd-en/fachzeitschrift-atw/hefte-themen/2021/.
DORA PSI

Bures L, Sato Y
Analysis of dynamics of microlayer formation and destruction in nucleate boiling
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Bures L, Sato Y
Marker gradient method: sharp and robust algorithm for interfacial area density calculation
In: Proceedings of the 5-6th thermal and fluids engineering conference (TFEC). Thermal and fluids engineering summer conference. Danbury: ASTFE; 2021:249-258. https://doi.org/10.1615/TFEC2021.cmd.036173
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Cramer K, Niceno B, Prasser HM, Leyer S
A three-dimensional model for the heat and mass transfer in air-gap membrane distillation
Desalination and Water Treatment. 2021; 241: 51-63. https://doi.org/10.5004/dwt.2021.27775
DORA PSI

Derlet PM, Bocquet H, Maaß R
Viscosity and transport in a model fragile metallic glass
Physical Review Materials. 2021; 5(12): 125601 (7 pp.). https://doi.org/10.1103/PhysRevMaterials.5.125601
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Pocs CA, Siegfried PE, Xing J, Sefat AS, Hermele M, Normand B, et al.
Systematic extraction of crystal electric-field effects and quantum magnetic model parameters in triangular rare-earth magnets
Physical Review Research. 2021; 3(4): 043202 (16 pp.). https://doi.org/10.1103/PhysRevResearch.3.043202
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Cukrov A, Sato Y, Boras I, Ničeno B
A solution to stefan problem using eulerian two-fluid VOF model
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Romantini N, Alam S, Dobitz S, Spillmann M, De Foresta M, Schibli R, et al.
Exploring the signaling space of a GPCR using bivalent ligands with a rigid oligoproline backbone
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Krepel J, Losa E
Self-sustaining breeding in advanced reactors: characterization of selected reactors
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Krepel J
Self-sustaining breeding in advanced reactors: comparison of fuel cycle performance
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Krepel J
Self-sustaining breeding in advanced reactors: characterization of natural resources
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Krepel J, Kramer KJ
Molten chloride fast reactors (MCFRs)
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Schotsch F, Zebergs I, Augustin S, Lindenblatt H, Hoibl L, Djendjur D, et al.
TrapREMI: a reaction microscope inside an electrostatic ion beam trap
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Möckli D, Ramires A
Superconductivity in disordered locally noncentrosymmetric materials: an application to CeRh₂As₂
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Delucchi M, Näf P, Bliven S, Anisimova M
TRAL 2.0: tandem repeat detection with circular profile hidden markov models and evolutionary aligner
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Nass K, Bacellar C, Cirelli C, Dworkowski F, Gevorkov Y, James D, et al.
Pink-beam serial femtosecond crystallography for accurate structure-factor determination at an X-ray free-electron laser
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Braun H, Garvey T, Jörg M, Ashton A, Willmott P, Kobler R, et al.
SLS 2.0 storage ring. Technical design report
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Ashton A, Augustin S, Babic A, Celcer T, Ebner SG, Egli S, et al.
Conceptual design report on controls and science IT for the SLS 2.0 upgrade project
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Calvo P, Podadera I, Gavela D, Oliver C, Adelmann A, Snuverink J, et al.
Beam stripping interactions in compact cyclotrons
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Keable SM, Kölsch A, Simon PS, Dasgupta M, Chatterjee R, Subramanian SK, et al.
Room temperature XFEL crystallography reveals asymmetry in the vicinity of the two phylloquinones in photosystem I
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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
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Bellotti R, Boiger R, Adelmann A
Fast, efficient and flexible particle accelerator optimisation using densely connected and invertible neural networks
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Ros V, Müller M
Fluctuation-driven transitions in localized insulators: intermittent metallicity and path chaos precede delocalization
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Karalis K, Zahn D, Prasianakis NI, Niceno B, Churakov SV
Deciphering the molecular mechanism of water boiling at heterogeneous interfaces
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Denner MM, Skurativska A, Schindler F, Fischer MH, Thomale R, Bzdušek T, et al.
Exceptional topological insulators
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Hegron A, Huh E, Deupi X, Sokrat B, Gao W, Le Gouill C, et al.
Identification of key regions mediating human melatonin type 1 receptor functional selectivity revealed by natural variants
ACS Pharmacology & Translational Science. 2021; 4(5): 1614-1627. https://doi.org/10.1021/acsptsci.1c00157
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Aksoy ÖM, Tiwari A, Mudry C
Lieb-Schultz-Mattis type theorems for Majorana models with discrete symmetries
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Voss JH, Nagel J, Rafehi M, Guixà-González R, Malfacini D, Patt J, et al.
Unraveling binding mechanism and kinetics of macrocyclic Gα_q protein inhibitors
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Ihli J, Schenk AS, Rosenfeldt S, Wakonig K, Holler M, Falini G, et al.
Mechanical adaptation of brachiopod shells via hydration-induced structural changes
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Dehbi A
A correlation spanning the entire laminar convection regime for vapor condensation over a horizontal tube in the presence of a noncondensable gas
International Communications in Heat and Mass Transfer. 2021; 128: 105619 (12 pp.). https://doi.org/10.1016/j.icheatmasstransfer.2021.105619
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Bizzozero M, Sato Y, Sayed MA
Aerodynamic study of a Hyperloop pod equipped with compressor to overcome the Kantrowitz limit
Journal of Wind Engineering and Industrial Aerodynamics. 2021; 218: 104784 (16 pp.). https://doi.org/10.1016/j.jweia.2021.104784
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Rodriguez-Fernandez A, Diaz A, Iyer AHS, Verezhak M, Wakonig K, Colliander MH, et al.
Imaging ultrafast dynamical diffraction wave fronts in strained Si with coherent X rays
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Wu N, Olechwier AM, Brunner C, Edwards PC, Tsai C-J, Tate CG, et al.
High-mass MALDI-MS unravels ligand-mediated G protein-coupling selectivity to GPCRs
Proceedings of the National Academy of Sciences of the United States of America PNAS. 2021; 118(31): e2024146118 (9 pp.). https://doi.org/10.1073/pnas.2024146118
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Nikitin E, Fridman E, Mikityuk K, Radman S, Fiorina C
Neutronic modelling of the FFTF control rod worth measurements with diffusion codes
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Krepel J, Raffuzzi V
Mapping of sodium void effect and Doppler constant in ESFR-smart core with Monte Carlo code serpent and deterministic code ERANOS
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Raffuzzi V, Krepel J
Simulation of breed and burn fuel cycle operation of molten salt reactor in batch-wise refueling mode
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Guidez J, Gerschenfeld A, Bodi J, Mikityuk K, Alvarez-Velarde F, Romojaro P, et al.
ESFR smart project conceptual design of in-vessel core catcher
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Khatoonabadi M, Safi MA, Prasianakis NI, Roth J, Mantzaras J, Kirov N, et al.
Insights on the interaction of serpentine channels and gas diffusion layer in an operating polymer electrolyte fuel cell: numerical modeling across scales
International Journal of Heat and Mass Transfer. 2021; 181: 121859 (13 pp.). https://doi.org/10.1016/j.ijheatmasstransfer.2021.121859
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Wang S, Mikityuk K, Dorde P, Zhang D, Su G, Qiu S, et al.
Validation of TRACE capability to simulate unprotected transients in Sodium Fast Reactor using FFTF LOFWST Test #13
Annals of Nuclear Energy. 2021; 164: 108600 (15 pp.). https://doi.org/10.1016/j.anucene.2021.108600
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Davies U, Margulis M, Shwageraus E, Fridman E, Garcia-Herranz N, Jimenez-Carrascosa A, et al.
Evaluation of the ESFR end of cycle state and detailed analysis of spatial distributions of reactivity coefficients
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Meister S, Bondy A, Schnorr K, Augustin S, Lindenblatt H, Trost F, et al.
Linear dichroism in few-photon ionization of laser-dressed helium
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Möckli D, Ramires A
Two scenarios for superconductivity in CeRh₂As₂
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Ramires A, Lado JL
Emulating heavy fermions in twisted trilayer graphene
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Di Nora VA, Fridman E, Nikitin E, Bilodid Y, Mikityuk K
Optimization of multi-group energy structures for diffusion analyses of sodium-cooled fast reactors assisted by simulated annealing - part II: methodology application
Annals of Nuclear Energy. 2021; 163: 108541 (9 pp.). https://doi.org/10.1016/j.anucene.2021.108541
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Pelloni S, Rochman D
Addressing challenges in nuclear data adjustment techniques using integral experiments based upon uranium solution thermal systems
Annals of Nuclear Energy. 2021; 163: 108590 (12 pp.). https://doi.org/10.1016/j.anucene.2021.108590
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Ryzhkov MV, Enyashin AN, Delley B
First-principles study on the plutonium ions interaction with diamide molecules in acid solutions
International Journal of Quantum Chemistry. 2021; 121(16): e26681 (16 pp.). https://doi.org/10.1002/qua.26681
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de Groot FMF, Elnaggar H, Frati F, Wang R-pan, Delgado-Jaime MU, van Veenendaal M, et al.
2p x-ray absorption spectroscopy of 3d transition metal systems
Journal of Electron Spectroscopy and Related Phenomena. 2021; 249: 147061 (23 pp.). https://doi.org/10.1016/j.elspec.2021.147061
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Delley B, van den Bergh F
Fast full-field modulation transfer function analysis for photographic lens quality assessment
Applied Optics. 2021; 60(8): 2197-2206. https://doi.org/10.1364/AO.415974
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Ryzhkov MV, Enyashin AN, Delley B
Plutonium complexes in water: new approach to ab initio modeling
Radiochimica Acta. 2021; 109(5): 327-342. https://doi.org/10.1515/ract-2020-0091
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Aeschlimann R, Grisolia MN, Sanchez-Santolino G, Varignon J, Choueikani F, Mattana R, et al.
X-ray absorption and x-ray magnetic circular dichroism in bulk and thin films of ferrimagnetic GdTiO₃
Physical Review Materials. 2021; 5(1): 014407 (9 pp.). https://doi.org/10.1103/PhysRevMaterials.5.014407
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