2024
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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
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 -
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 -
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 -
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 -
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 -
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 -
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 -
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 -
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 -
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; 1(2): 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
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 -
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 -
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 -
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
DORA PSI -
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
DORA PSI -
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
DORA PSI -
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
DORA PSI -
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
DORA PSI -
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
DORA PSI -
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
DORA PSI -
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
DORA PSI -
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
DORA PSI -
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
DORA PSI -
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
DORA PSI -
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
DORA PSI -
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
DORA PSI -
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
DORA PSI -
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
DORA PSI -
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
DORA PSI -
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
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
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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
DORA PSI