100 latest LACUS collaborators publications

Journal Articles


Teaching about non-deterministic physics: an almost forgotten fundamental contribution of Marie Curie

G. Margaritondo 

European Journal Of Physics. 2024-05-01. Vol. 45, num. 3, p. 035803. DOI : 10.1088/1361-6404/ad312e.

Shaped Laser Pulses for Microsecond Time-Resolved Cryo-EM: Outrunning Crystallization during Flash Melting

C. R. Krüger; N. J. Mowry; M. Drabbels 

The Journal of Physical Chemistry Letters. 2024-04-11. num. 15, p. 4244−4248. DOI : 10.1021/acs.jpclett.4c00315.

Dual-shot approach for polarization retrieval through a scattering medium

A. Roy; R. Parvin; A. Karmakar; A. Mandal; R. K. Singh et al. 

Journal Of Optics. 2024-04-01. Vol. 26, num. 4, p. 045608. DOI : 10.1088/2040-8986/ad2ed9.

Redox Properties of Flavin in BLUF and LOV Photoreceptor Proteins from Hybrid QM/MM Molecular Dynamics Simulation

M. Kilic; B. Ensing 

Journal Of Physical Chemistry B. 2024-03-22. Vol. 128, num. 13, p. 3069-3080. DOI : 10.1021/acs.jpcb.3c06245.

Automated all-functionals infrared and Raman spectra

L. Bastonero; N. Marzari 

Npj Computational Materials. 2024-03-15. Vol. 10, num. 1, p. 55. DOI : 10.1038/s41524-024-01236-3.

Field-controlled multicritical behavior and emergent universality in fully frustrated quantum magnets

Y. Fan; N. Xi; C. Liu; B. Normand; R. Yu 

Npj Quantum Materials. 2024-03-09. Vol. 9, num. 1, p. 25. DOI : 10.1038/s41535-024-00636-4.

Thouless pumping in Josephson junction arrays

S. Athanasiou; I. E. Nielsen; M. M. Wauters; M. Burrello 

Scipost Physics. 2024-03-01. Vol. 16, num. 3, p. 083. DOI : 10.21468/SciPostPhys.16.3.083.

Spin-Reorientation-Driven Linear Magnetoelectric Effect in Topological Antiferromagnet Cu3TeO6

V. Kisicek; D. Dominko; M. Culo; Z. Rapljenovic; M. Kuvezdic et al. 

Physical Review Letters. 2024-02-26. Vol. 132, num. 9, p. 096701. DOI : 10.1103/PhysRevLett.132.096701.

Multimaterial Volumetric Printing of Silica-Based Glasses

L. Barbera; J. Madrid-Wolff; R. Emma; K. Masania; A. Boniface et al. 

Advanced Materials Technologies. 2024-02-21. DOI : 10.1002/admt.202202117.

Disentangling Thermal from Electronic Contributions in the Spectral Response of Photoexcited Perovskite Materials

L. Wang; R. Nughays; T. C. H. Rossi; M. Oppermann; W. Ogieglo et al. 

Journal Of The American Chemical Society. 2024-02-15. Vol. 146, num. 8, p. 5393-5401. DOI : 10.1021/jacs.3c12832.

Pressure stabilization effect on the donor-acceptor polyiodide chains in tetraethylammonium bis(diiodine) triiodide – insights from Raman spectroscopy

T. Poreba; P. Macchi; N. Casati; T. Sieranski 

Dalton Transactions. 2024-02-15. Vol. 53, num. 11, p. 5152-5159. DOI : 10.1039/d4dt00268g.

High-throughput screening of Weyl semimetals

D. Grassano; N. Marzari; D. Campi 

Physical Review Materials. 2024-02-09. Vol. 8, num. 2, p. 024201. DOI : 10.1103/PhysRevMaterials.8.024201.

Unravelling ultralow thermal conductivity in perovskite Cs2AgBiBr6: dominant wave-like phonon tunnelling and strong anharmonicity

J. Zheng; C. Lin; C. Lin; G. Hautier; R. Guo et al. 

Npj Computational Materials. 2024-02-06. Vol. 10, num. 1, p. 30. DOI : 10.1038/s41524-024-01211-y.

Type-I antiferromagnetic Weyl semimetal InMnTi2

D. Grassano; L. Binci; N. Marzari 

Physical Review Research. 2024-02-02. Vol. 6, num. 1, p. 013140. DOI : 10.1103/PhysRevResearch.6.013140.

High-throughput determination of Hubbard U and Hund J values for transition metal oxides via the linear response formalism

G. C. Moore; M. K. Horton; E. B. Linscott; A. M. Ganose; M. Siron et al. 

Physical Review Materials. 2024-01-29. Vol. 8, num. 1, p. 014409. DOI : 10.1103/PhysRevMaterials.8.014409.

High-order geometric integrators for the local cubic variational Gaussian wavepacket dynamics

R. Moghaddasi Fereidani; J. J. L. Vanicek 

Journal Of Chemical Physics. 2024-01-28. Vol. 160, num. 4, p. 044113. DOI : 10.1063/5.0180070.

On-site and intersite Hubbard corrections in magnetic monolayers: The case of FePS3 and CrI3

F. Haddadi; E. B. Linscott; I. Timrov; N. Marzari; M. Gibertini 

Physical Review Materials. 2024-01-24. Vol. 8, num. 1, p. 014007. DOI : 10.1103/PhysRevMaterials.8.014007.

Electronic structure and lattice dynamics of 1T-VSe2:Origin of the three-dimensional charge density wave

J. Diego; D. Subires; A. H. Said; D. A. Chaney; A. Korshunov et al. 

Physical Review B. 2024-01-16. Vol. 109, num. 3, p. 035133. DOI : 10.1103/PhysRevB.109.035133.

Weyl metallic state induced by helical magnetic order

J-R. Soh; I. Sanchez-Ramirez; X. Yang; J. Sun; I. Zivkovic et al. 

Npj Quantum Materials. 2024-01-12. Vol. 9, num. 1, p. 7. DOI : 10.1038/s41535-023-00604-4.

High-Temperature Phase Transitions Preceding the Decomposition of Mixed Valence Aluminum Titanate Pseudobrookite

D. Tolj; W. Bi; Y. Liu; I. Zivkovic; H. M. Ronnow et al. 

Crystal Growth & Design. 2024-01-08. Vol. 24, num. 2, p. 688-695. DOI : 10.1021/acs.cgd.3c01043.

Finite-temperature vibronic spectra from the split-operator coherence thermofield dynamics

Z. T. Zhang; J. Vanicek 

The Journal of Chemical Physics. 2024. Vol. 160, num. 8, p. 084103. DOI : 10.1063/5.0187823.

Identification and thermal healing of focused ion beam-induced defects in GaN using off-axis electron holography

K. Ji; M. Schnedler; Q. Lan; F. Zheng; Y. Wang et al. 

Applied Physics Express. 2024-01-01. Vol. 17, num. 1, p. 016505. DOI : 10.35848/1882-0786/ad163d.

Femtosecond-laser direct-write photoconductive patterns on tellurite glass

G. Torun; A. Romashkina; T. Kishi; Y. Bellouard 

Physical Review Applied. 2024. Vol. 21, num. 1. DOI : 10.1103/PhysRevApplied.21.014008.


Optical and thermal characterization of a group-III nitride semiconductor membrane by microphotoluminescence spectroscopy and Raman thermometry

M. Elhajhasan; W. Seemann; K. Dudde; D. Vaske; G. Callsen et al. 

Physical Review B. 2023-12-29. Vol. 108, num. 23, p. 235313. DOI : 10.1103/PhysRevB.108.235313.

Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO3

G. Gebreyesus; L. Bastonero; M. Kotiuga; N. Marzari; I. Timrov 

Physical Review B. 2023-12-27. Vol. 108, num. 23, p. 235171. DOI : 10.1103/PhysRevB.108.235171.

Observation of the most H2-dense filled ice under high pressure

U. Ranieri; S. Di Cataldo; M. Rescigno; L. Monacelli; R. Gaal et al. 

Proceedings Of The National Academy Of Sciences Of The United States Of America. 2023-12-26. Vol. 120, num. 52, p. e2312665120. DOI : 10.1073/pnas.2312665120.

Structure, Spin Correlations, and Magnetism of the S=1/2 Square-Lattice Antiferromagnet Sr2CuTe1-xWxO6 (0 ≤ x ≤ 1)

O. H. J. Mustonen; E. Fogh; J. A. M. Paddison; L. Mangin-Thro; T. Hansen et al. 

Chemistry Of Materials. 2023-12-25. Vol. 36, num. 1, p. 501-513. DOI : 10.1021/acs.chemmater.3c02535.

Rapid low-cost hyperspectral imaging system for quantitative assessment of infantile hemangioma

S. Perkov; V. Vorobev; M. A. Kurochkin; S. Gorodkov; D. Gorin 

Journal Of Biophotonics. 2023-12-09. DOI : 10.1002/jbio.202300375.

The convexity condition of density-functional theory

A. C. Burgess; E. B. Linscott; D. D. O’Regan 

Journal Of Chemical Physics. 2023-12-07. Vol. 159, num. 21, p. 211102. DOI : 10.1063/5.0174159.

Microscopic origin of polarization-entangled Stokes-anti-Stokes photons in diamond

T. A. Freitas; P. Machado; L. Valente; D. Sier; R. Correa et al. 

Physical Review A. 2023-11-20. Vol. 108, num. 5, p. L051501. DOI : 10.1103/PhysRevA.108.L051501.

Scalable angular spectrum propagation

R. Heintzmann; L. Loetgering; F. Wechsler 

Optica. 2023-11-20. Vol. 10, num. 11, p. 1407-1416. DOI : 10.1364/OPTICA.497809.

Dynamical nuclear polarization for dissipation-induced entanglement in NV centers

S. Khandelwal; S. Kumar; N. Palazzo; G. Haack; M. S. Chipaux 

Physical Review B. 2023-11-13. Vol. 108, num. 17, p. 174418. DOI : 10.1103/PhysRevB.108.174418.

Pressure-freezing of dodecane: exploring the crystal structures, formation kinetics and phase diagrams for colossal barocaloric effects in n-alkanes

T. Poreba; I. Kicior 

Rsc Advances. 2023-11-07. Vol. 13, num. 47, p. 33305-33317. DOI : 10.1039/d3ra06957e.

Automated mixing of maximally localized Wannier functions into target manifolds

J. Qiao; G. Pizzi; N. Marzari 

Npj Computational Materials. 2023-10-31. Vol. 9, num. 1, p. 206. DOI : 10.1038/s41524-023-01147-9.

Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size

J. Cuellar-Zuquin; A. J. Pepino; I. Fdez Galvan; I. Rivalta; F. Aquilante et al. 

Journal Of Chemical Theory And Computation. 2023-10-26. Vol. 19, num. 22, p. 8258-8272. DOI : 10.1021/acs.jctc.3c00577.

Liposomes and Lipid Droplets Display a Reversal of Charge-Induced Hydration Asymmetry

S. Pullanchery; N. Dupertuis; T. Roesel; S. Roke 

Nano Letters. 2023-10-23. Vol. 23, num. 21, p. 9858-9864. DOI : 10.1021/acs.nanolett.3c02653.

Asymmetric phase modulation of light with parity-symmetry broken metasurfaces

E. Mikheeva; R. Colom; K. Achouri; A. Overvig; F. Binkowski et al. 

Optica. 2023-10-20. Vol. 10, num. 10, p. 1287-1294. DOI : 10.1364/OPTICA.495681.

Infrared-active phonons in one-dimensional materials and their spectroscopic signatures

N. Rivano; N. Marzari; T. Sohier 

Npj Computational Materials. 2023-10-18. Vol. 9, num. 1, p. 194. DOI : 10.1038/s41524-023-01140-2.

Phonon Self-Energy Corrections: To Screen, or Not to Screen

J. Berges; N. Girotto; T. Wehling; N. Marzari; S. Ponce 

Physical Review X. 2023-10-17. Vol. 13, num. 4, p. 041009. DOI : 10.1103/PhysRevX.13.041009.

Comprehensive proteomic analysis of JC polyomavirus-infected human astrocytes and their extracellular vesicles

L. Oberholster; A. Mathias; S. Perriot; E. Blaser; M. Canales et al. 

Microbiology Spectrum. 2023-10-10.  p. e0275123. DOI : 10.1128/spectrum.02751-23.

Melting pseudosymmetry and thermal expansion in 3-benzoylpropionic acid

T. Poreba; M. Swiatkowski; G. Confalonieri 

Crystengcomm. 2023-10-04. Vol. 25, num. 42, p. 5932-5941. DOI : 10.1039/d3ce00940.

Optically detected magnetic resonance with an open source platform

H. Babashah; H. Shirzad; E. Losero; V. Goblot; C. Galland et al. 

Scipost Physics Core. 2023-10-01. Vol. 6, num. 4, p. 065. DOI : 10.21468/SciPostPhysCore.6.4.065.

Nonlinear optical feature generator for machine learning

M. Yildirim; I. Oguz; F. Kaufmann; M. R. Escale; R. Grange et al. 

Apl Photonics. 2023-10-01. Vol. 8, num. 10, p. 106104. DOI : 10.1063/5.0158611.

Cotton yarns decorated with hydrothermally reduced graphene oxide for flexible supercapacitors

L. Li; D. Du; C. He; L. Yu; W. Tang et al. 

Industrial Crops And Products. 2023-09-28. Vol. 205, p. 117547. DOI : 10.1016/j.indcrop.2023.117547.

Noncollinear DFT plus U and Hubbard parameters with fully relativistic ultrasoft pseudopotentials

L. Binci; N. Marzari 

Physical Review B. 2023-09-26. Vol. 108, num. 11, p. 115157. DOI : 10.1103/PhysRevB.108.115157.

Complete field-induced spectral response of the spin-1/2 triangular-lattice antiferromagnet CsYbSe2

T. Xie; A. A. Eberharter; J. Xing; S. Nishimoto; M. Brando et al. 

Npj Quantum Materials. 2023-09-23. Vol. 8, num. 1, p. 48. DOI : 10.1038/s41535-023-00580-9.

Isotope Effects on the Electronic Spectra of Ammonia from Ab Initio Semiclassical Dynamics

E. Kletnieks; Y. Calvino Alonso; J. Vanicek 

The Journal of Physical Chemistry. 2023-09-22. DOI : 10.1021/acs.jpca.3c04607.

Plasmonic effects in the neutralization of slow ions at a metallic surface

M. Bercx; S. Mayda; D. Depla; B. Partoens; D. Lamoen 

Contributions To Plasma Physics. 2023-09-16. DOI : 10.1002/ctpp.202300054.

Shared metadata for data-centric materials science

L. M. Ghiringhelli; C. Baldauf; T. Bereau; S. Brockhauser; C. Carbogno et al. 

Scientific Data. 2023-09-14. Vol. 10, num. 1, p. 626. DOI : 10.1038/s41597-023-02501-8.

Improving planar optode lifetime: encapsulation and optical release of pH-sensing optodes and assessment of their lifetime in situ

V. Fay; O. Zhang; R. Cao; C. Yang 

Journal Of Soils And Sediments. 2023-09-14. DOI : 10.1007/s11368-023-03650-4.

Complementary screening for quantum spin Hall insulators in two-dimensional exfoliable materials

D. Grassano; D. Campi; A. Marrazzo; N. Marzari 

Physical Review Materials. 2023-09-13. Vol. 7, num. 9, p. 094202. DOI : 10.1103/PhysRevMaterials.7.094202.

Fast viral dynamics revealed by microsecond time-resolved cryo-EM

O. F. Harder; S. V. Barrass; M. Drabbels; U. Lorenz 

Nature Communications. 2023-09-13. Vol. 14, p. 5649. DOI : 10.1038/s41467-023-41444-x.

Simultaneous local sensing of two chemical properties with dual soft probe scanning electrochemical microscopy

G. Bonazza; H. H. Girault; A. Lesch; S. Daniele 

Electrochimica Acta. 2023-09-10. Vol. 462, p. 142752. DOI : 10.1016/j.electacta.2023.142752.

Multipolar Pseudochirality-Induced Optical Torque

K. Achouri; M. Chung; A. Kiselev; O. J. F. Martin 

Acs Photonics. 2023-09-07. Vol. 10, num. 9, p. 3275-3282. DOI : 10.1021/acsphotonics.3c00696.

Magnetic structure of the magnetoelectric material Ba2MnGe2O7

A. Sazonov; H. Thoma; R. Dutta; M. Meven; A. Gukasov et al. 

Physical Review B. 2023-09-07. Vol. 108, num. 9, p. 094412. DOI : 10.1103/PhysRevB.108.094412.

High-order geometric integrators for the variational Gaussian approximation

R. Moghaddasi Fereidani; J. Vanicek 

The Journal of Chemical Physics. 2023-09-07. Vol. 159, num. 9. DOI : 10.1063/5.0165489.

Brokering between tenants for an international materials acceleration platform

M. Vogler; J. Busk; H. Hajiyani; P. B. Jorgensen; N. Safaei et al. 

Matter. 2023-09-06. Vol. 6, num. 9, p. 2647-2665. DOI : 10.1016/j.matt.2023.07.016.

Hybridization driving distortions and multiferroicity in rare-earth nickelates

L. Binci; M. Kotiuga; I. Timrov; N. Marzari 

Physical Review Research. 2023-09-01. Vol. 5, num. 3, p. 033146. DOI : 10.1103/PhysRevResearch.5.033146.

Investigation of the Impact of Point Defects in InGaN/GaN Quantum Wells with High Dislocation Densities

P. Lottigier; D. M. Di Paola; D. T. L. Alexander; T. F. K. Weatherley; P. S. d. S. M. Modrono et al. 

Nanomaterials. 2023-09-01. Vol. 13, num. 18, p. 2569. DOI : 10.3390/nano13182569.

Liquid-activated quantum emission from native hBN defects for nanofluidic sensing

N. Ronceray; Y. You; E. Glushkov; M. Lihter; B. Rehl et al. 

Nature Materials. 2023-08-31. Vol. 2023. DOI : 10.1038/s41563-023-01658-2.

Diffuse spin waves and classical spin liquid behavior in the kagome antiferromagnet chromium jarosite, KCr3(OD)6(SO4)2

S. Holm-Janas; S. L. Lolk; A. B. A. Andersen; T. Guidi; D. Voneshen et al. 

Physical Review B. 2023-08-29. Vol. 108, num. 6, p. 064432. DOI : 10.1103/PhysRevB.108.064432.

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

E. B. Linscott; N. Colonna; R. De Gennaro; N. L. Nguyen; G. Borghi et al. 

Journal Of Chemical Theory And Computation. 2023-08-23. DOI : 10.1021/acs.jctc.3c00652.

Charge fluctuations in the intermediate-valence ground state of SmCoIn5

D. W. Tam; N. Colonna; N. Kumar; C. Piamonteze; F. Alarab et al. 

Communications Physics. 2023-08-22. Vol. 6, num. 1, p. 223. DOI : 10.1038/s42005-023-01339-1.

Negative Refractive Index in Dielectric Crystals Containing Stoichiometric Rare-Earth Ions

M. C. Berrington; M. J. Sellars; J. J. Longdell; H. M. Ronnow; H. H. Vallabhapurapu et al. 

Advanced Optical Materials. 2023-08-18. DOI : 10.1002/adom.202301167.

Can dd excitations mediate pairing?

F. Barantani; C. Berthod; D. v. d. Marel 

Physica C-Superconductivity And Its Applications. 2023-08-16. Vol. 613, p. 1354321. DOI : 10.1016/j.physc.2023.1354321.

Pressure dependence of superconducting properties of layered BaNi2P2

Y. Lee; R. Gaal; D. Evtushinsky; I. Zivkovic; I. Morozov et al. 

Physica C-Superconductivity And Its Applications. 2023-08-15. Vol. 611, p. 1354286. DOI : 10.1016/j.physc.2023.1354286.

Unlocking phonon properties of a large and diverse set of cubic crystals by indirect bottom-up machine learning approach

A. Rodriguez; C. Lin; C. Shen; K. Yuan; M. Al-Fahdi et al. 

Communications Materials. 2023-08-15. Vol. 4, num. 1, p. 61. DOI : 10.1038/s43246-023-00390-3.

Doping Dependence of the in-Plane Transition in Co3Sn2S2

I. Zivkovic; M. A. Kassem; Y. Tabata; T. Waki; H. Nakamura 

Journal Of The Physical Society Of Japan. 2023-08-08. Vol. 92, num. 9, p. 095001. DOI : 10.7566/JPSJ.92.095001.

Mitigating the Heterointerface Driven Instability in Perovskite Photovoltaics

A. Krishna; V. Skorjanc; M. Dankl; J. Hieulle; H. Phirke et al. 

Acs Energy Letters. 2023-08-01. Vol. 8, num. 8, p. 3604-3613. DOI : 10.1021/acsenergylett.3c01029.

Interfacial Inversion, Interference, and IR Absorption in Vibrational Sum Frequency Scattering Experiments

S. Pullanchery; L. Zhang; S. Kulik; S. Roke 

Journal Of Physical Chemistry B. 2023-07-20. Vol. 127, num. 30, p. 6795-6803. DOI : 10.1021/acs.jpcb.3c02727.

Electronic Structure of Few-Layer Black Phosphorus from & mu;-ARPES

F. Margot; S. Lisi; I. Cucchi; E. Cappelli; A. Hunter et al. 

Nano Letters. 2023-07-17. Vol. 23, num. 14, p. 6433-6439. DOI : 10.1021/acs.nanolett.3c01226.

Evolution of the electrical double layer with electrolyte concentration probed by second harmonic scattering

B. Chu; D. Biriukov; M. Bischoff; M. Predota; S. Roke et al. 

Faraday Discussions. 2023-07-17. DOI : 10.1039/d3fd00036b.

Light-Induced Metastable Hidden Skyrmion Phase in the Mott Insulator Cu2OSeO3

B. Truc; A. A. Sapozhnik; P. Tengdin; E. V. Bostroem; T. Schoenenberger et al. 

Advanced Materials. 2023-07-08. DOI : 10.1002/adma.202304197.

Optimizing Data Processing for Nanodiamond Based Relaxometry

T. A. Vedelaar; T. H. Hamoh; F. P. P. Martinez; M. Chipaux; R. Schirhagl 

Advanced Quantum Technologies. 2023-07-05.  p. 2300109. DOI : 10.1002/qute.202300109.

Quadrupolar susceptibility modeling of substrated metasurfaces with application to the generalized Brewster effect

V. Tiukuvaara; O. J. F. Martin; K. Achouri 

Optics Express. 2023-07-03. Vol. 31, num. 14, p. 22982-22996. DOI : 10.1364/OE.488529.

Spatial symmetries in nonlocal multipolar metasurfaces

K. Achouri; V. Tiukuvaara; O. J. F. Martin 

Advanced Photonics. 2023-07-01. Vol. 5, num. 4. DOI : 10.1117/1.AP.5.4.046001.

Giant two-photon absorption of anatase TiO2 in Au/TiO2 core-shell nanoparticles

L. Wang; T. H. Chow; M. Oppermann; J. Wang; M. Chergui 

Photonics Research. 2023-07-01. Vol. 11, num. 7, p. 1303-1313. DOI : 10.1364/PRJ.487784.

First-principles study of the gap in the spin excitation spectrum of the CrI3 honeycomb ferromagnet

T. Gorni; O. Baseggio; P. Delugas; I. Timrov; S. Baroni 

Physical Review B. 2023-06-30. Vol. 107, num. 22, p. L220410. DOI : 10.1103/PhysRevB.107.L220410.

Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI3 two-dimensional magnets

P. Delugas; O. Baseggio; I. Timrov; S. Baroni; T. Gorni 

Physical Review B. 2023-06-30. Vol. 107, num. 21, p. 214452. DOI : 10.1103/PhysRevB.107.214452.

Nonlinear Photoluminescence in Gold Thin Films

A. R. Echarri; F. Iyikanat; S. Boroviks; N. A. Mortensen; J. D. Cox et al. 

Acs Photonics. 2023-06-21. DOI : 10.1021/acsphotonics.3c00644.

Experimental and theoretical thermodynamic studies in Ba2MgReO6-the ground state in the context of Jahn-Teller effect

J. Pasztorova; A. Mansouri Tehrani; I. Zivkovic; N. A. Spaldin; H. M. Ronnow 

Journal Of Physics-Condensed Matter. 2023-06-21. Vol. 35, num. 24, p. 245603. DOI : 10.1088/1361-648X/acc62a.

Thermal conductivity of glasses: first-principles theory and applications

M. Simoncelli; F. Mauri; N. Marzari 

Npj Computational Materials. 2023-06-19. Vol. 9, num. 1, p. 106. DOI : 10.1038/s41524-023-01033-4.

Expansion of the Materials Cloud 2D Database

D. Campi; N. Mounet; M. Gibertini; G. Pizzi; N. Marzari 

Acs Nano. 2023-06-13. DOI : 10.1021/acsnano.2c11510.

Momentum-resolved spin-conserving two-triplon bound state and continuum in a cuprate ladder

Y. Tseng; E. Paris; K. P. Schmidt; W. Zhang; T. C. Asmara et al. 

Communications Physics. 2023-06-12. Vol. 6, num. 1, p. 138. DOI : 10.1038/s42005-023-01250-9.

Tuning magnetoelectricity in a mixed-anisotropy antiferromagnet

E. Fogh; B. Klemke; M. Reehuis; P. Bourges; C. Niedermayer et al. 

Nature Communications. 2023-06-09. Vol. 14, num. 1, p. 3408. DOI : 10.1038/s41467-023-39128-7.

Understanding unconventional magnetic order in a candidate axion insulator by resonant elastic x-ray scattering

J-R. Soh; A. Bombardi; F. Mila; M. C. Rahn; D. Prabhakaran et al. 

Nature Communications. 2023-06-09. Vol. 14, num. 1, p. 3387. DOI : 10.1038/s41467-023-39138-5.

A discrepancy of 10(7) in experimental and theoretical density detection limits of aerosol particles by surface nonlinear light scattering

A. Marchioro; T. W. Golbek; A. S. Chatterley; T. Weidner; S. Roke 

Communications Chemistry. 2023-06-08. Vol. 6, num. 1, p. 114. DOI : 10.1038/s42004-023-00903-8.

One-Dimensional “Ghost Imaging” in Electron Microscopy of Inelastically Scattered Electrons

E. Rotunno; S. Gargiulo; G. M. Vanacore; C. Mechel; A. H. Tavabi et al. 

Acs Photonics. 2023-06-05. Vol. 10, num. 6, p. 1708-1715. DOI : 10.1021/acsphotonics.2c01925.

Thermoplastic Toughening of a Semiaromatic Polyamide with an Amino-telechelic Polyethylene

M. Giffin; C. J. G. Plummer; H. Frauenrath 

Acs Applied Materials & Interfaces. 2023-06-02. Vol. 15, num. 23, p. 28430–28441. DOI : 10.1021/acsami.3c00599.

AiiDA-defects: an automated and fully reproducible workflow for the complete characterization of defect chemistry in functional materials

S. Muy; C. Johnston; N. Marzari 

Electronic Structure. 2023-06-01. Vol. 5, num. 2, p. 024009. DOI : 10.1088/2516-1075/ace014.

Near-atomic resolution reconstructions from in situ revitrified cryo samples

G. Bongiovanni; O. F. Harder; J. M. Voss; M. Drabbels; U. Lorenz 

Structural Biology. 2023-06-01. Vol. 79, p. 473-478. DOI : 10.1107/S2059798323003431.

Broadband Mechanically Tunable Metasurface Reflectivity Modulator in the Visible Spectrum

D. Herle; A. Kiselev; L. G. Villanueva; O. J. F. Martin; N. Quack 

Acs Photonics. 2023-05-31. Vol. 10, num. 6, p. 1882-1889. DOI : 10.1021/acsphotonics.3c00276.

Reversible Microscale Assembly of Nanoparticles Driven by the Phase Transition of a Thermotropic Liquid Crystal

N. Mac Fhionnlaoich; S. Schrettl; N. B. Tito; Y. Yang; M. Nair et al. 

Acs Nano. 2023-05-24. Vol. 17, num. 11, p. 9906-9918. DOI : 10.1021/acsnano.2c09203.

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

G. L. Manni; I. F. Galvan; A. Alavi; F. Aleotti; F. Aquilante et al. 

Journal Of Chemical Theory And Computation. 2023-05-22. Vol. 19, num. 20, p. 6933-6991. DOI : 10.1021/acs.jctc.3c00182.

Mode-Specific Coupling of Nanoparticle-on-Mirror Cavities with Cylindrical Vector Beams

V. Vento; P. Roelli; S. Verlekar; C. Galland 

Nano Letters. 2023-05-19. Vol. 23, num. 11, p. 4885-4892. DOI : 10.1021/acs.nanolett.3c00561.

Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows

M. Bonacci; J. Qiao; N. Spallanzani; A. Marrazzo; G. Pizzi et al. 

Npj Computational Materials. 2023-05-18. Vol. 9, num. 1, p. 74. DOI : 10.1038/s41524-023-01027-2.



Beyond fluorescence: advances in computational label- free full specificity in 3D quantitative phase microscopy

D. Pirone; V. Bianco; L. Miccio; P. Memmolo; D. Psaltis et al. 

Current Opinion In Biotechnology. 2023-12-23. Vol. 85, p. 103054. DOI : 10.1016/j.copbio.2023.103054.

The physics of 3D printing with light

P. Somers; A. Muenchinger; S. Maruo; C. Moser; X. Xu et al. 

Nature Reviews Physics. 2023-12-12. DOI : 10.1038/s42254-023-00671-3.

Progress and prospects in nonlinear extreme-ultraviolet and X-ray optics and spectroscopy

M. Chergui; M. Beye; S. Mukamel; C. Svetina; C. Masciovecchio 

Nature Reviews Physics. 2023-09-25. DOI : 10.1038/s42254-023-00643-7.

A review of materials used in tomographic volumetric additive manufacturing

J. Madrid-Wolff; J. Toombs; R. Rizzo; P. N. Bernal; D. Porcincula et al. 

Mrs Communications. 2023-08-29. DOI : 10.1557/s43579-023-00447.