Publications

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
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
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
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
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. 2023. https://doi.org/10.1038/s42254-023-00655-3
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
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
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
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
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
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. https://doi.org/10.1021/acs.jctc.3c00652
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
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. 2023. https://doi.org/10.1039/D3EY00142C
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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

Bocharov D, Krack M, Rafalskij Y, Kuzmin A, Purans J
Ab initio molecular dynamics simulations of negative thermal expansion in ScF₃: the effect of the supercell size
Computational Materials Science. 2020; 171: 109198 (7 pp.). https://doi.org/10.1016/j.commatsci.2019.109198
DORA PSI
Bocharov D, Anspoks A, Timoshenko J, Kalinko A, Krack M, Kuzmin A
Interpretation of the Cu K-edge EXAFS spectra of Cu₃N using ab initio molecular dynamics
Radiation Physics and Chemistry. 2020; 175: 108100 (4 pp.). https://doi.org/10.1016/j.radphyschem.2018.12.020
DORA PSI
Kalilainen J, Nichenko S, Krepel J
Evaporation of materials from the molten salt reactor fuel under elevated temperatures
Journal of Nuclear Materials. 2020; 533: 152134 (13 pp.). https://doi.org/10.1016/j.jnucmat.2020.152134
DORA PSI
Kéri A, Dähn R, Marques Fernandes M, Scheinost AC, Krack M, Churakov SV
Iron adsorption on clays inferred from atomistic simulations and X-ray absorption spectroscopy
Environmental Science and Technology. 2020; 54(19): 11886-11893. https://doi.org/10.1021/acs.est.9b07962
DORA PSI
Kühne TD, Iannuzzi M, Del Ben M, Rybkin VV, Seewald P, Stein F, et al.
CP2K: an electronic structure and molecular dynamics software package - quickstep: efficient and accurate electronic structure calculations
Journal of Chemical Physics. 2020; 152(19): 194103 (47 pp.). https://doi.org/10.1063/5.0007045
DORA PSI
Bocharov D, Rafalskij Y, Krack M, Putnina M, Kuzmin A
Negative thermal expansion of ScF₃: first principles vs empirical molecular dynamics
In: Vol. 503. IOP conference series: materials science and engineering. sine loco: IOP; 2019:01201 (4 pp.). https://doi.org/10.1088/1757-899X/503/1/012001
DORA PSI
Cozzo C, Ngayam-Happy R, Chen J-C, Pecchia M, Girardin G
Modeling of the U₃Si₂/SiC fuel system behavior for a RIA scenario
In: Global/top fuel 2019. LaGrange Park, IL, USA: American Nuclear Society (ANS); 2019:643-647.
DORA PSI
Kéri A, Dähn R, Krack M, Churakov SV
Characterization of structural iron in smectites — an ab initio based X-ray absorption spectroscopy study
Environmental Science and Technology. 2019; 53(12): 6877-6886. https://doi.org/10.1021/acs.est.8b06952
DORA PSI
Kéri AG
Mechanism of metal uptake by clay minerals ― X-ray spectroscopy and molecular modelling study
2019.
DORA PSI
Liu X, Vinograd VL, Nichenko S, Kulik DA, Lu X, Winkler B
Emulation of short-range ordering within the compound energy formalism: application to the calcite-magnesite solid solution
Calphad. 2019; 64: 115-125. https://doi.org/10.1016/j.calphad.2018.11.012
DORA PSI
Müller P, Karhan K, Krack M, Gerstmann U, Schmidt WG, Bauer M, et al.
Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes
Journal of Computational Chemistry. 2019; 40(5): 712-716. https://doi.org/10.1002/jcc.25641
DORA PSI
Zhan X, Teplitzky P, Diskin-Posner Y, Sundararajan M, Ullah Z, Chen QC, et al.
Maximizing property tuning of phosphorus corrole photocatalysts through a trifluoromethylation approach
Inorganic Chemistry. 2019; 58(9): 6184-6198. https://doi.org/10.1021/acs.inorgchem.9b00436
DORA PSI
Becquart CS, Ngayam Happy R, Olsson P, Domain C
A DFT study of the stability of SIAs and small SIA clusters in the vicinity of solute atoms in Fe
Journal of Nuclear Materials. 2018; 500: 92-109. https://doi.org/10.1016/j.jnucmat.2017.12.022
DORA PSI
Ngayam-Happy R, Cozzo C, Khvostov G, Krack M, Ferroukhi H
Fuel thermo-mechanical simulations with uncertainty quantification and sensitivity analysis of the OECD/NEA RIA code benchmark using FALCON and URANIE
In: ANS international conference on best-estimate plus uncertainties methods (BEPU-2018). La Grange Park: American Nuclear Society; 2018:2018-124 (11 pp.).
DORA PSI

Bocharov D, Chollet M, Krack M, Bertsch J, Grolimund D, Martin M, et al.
Analysis of the U L₃-edge X-ray absorption spectra in UO₂ using molecular dynamics simulations
Progress in Nuclear Energy. 2017; 94: 187-193. https://doi.org/10.1016/j.pnucene.2016.07.017
DORA PSI
Cozzo C, Bertsch J, Fave L, Rahman S, Dokhane A, Krack M, et al.
SiC cladding behavior: experiments and modelling at PSI
Presented at: Water reactor fuel performance meeting 2017 (WRFPM 2017); September 10-14, 2017; Jeju, Korea.
DORA PSI
Guo Z, Ngayam-Happy R, Krack M, Pautz A
Atomic-scale effects of chromium-doping on defect behaviour in uranium dioxide fuel
Journal of Nuclear Materials. 2017; 488: 160-172. https://doi.org/10.1016/j.jnucmat.2017.02.043
DORA PSI
Kéri A, Dähn R, Krack M, Churakov SV
Combined XAFS spectroscopy and ab initio study on the characterization of iron incorporation by montmorillonite
Environmental Science and Technology. 2017; 51(18): 10585-10594. https://doi.org/10.1021/acs.est.7b01670
DORA PSI
Yin W, Krack M, Li X, Chen L, Liu L
Periodic continuum solvation model integrated with first-principles calculations for solid surfaces
Progress in Natural Science: Materials International. 2017; 27(2): 283-288. https://doi.org/10.1016/j.pnsc.2017.03.003
DORA PSI
Bocharov D, Krack M, Kalinko A, Purans J, Rocca F, Ali SE, et al.
Ab initio molecular dynamics simulations of the Sc K-edge EXAFS of scandium trifluoride
In: Grunwaldt J-D, Hagelstein M, Rothe J, eds. 16th international conference on X-ray absorption fine structure (XAFS16). Vol. 712. Journal of physics: conference series. Bristol, Philadelphia: IOP Publishing Ltd; 2016:012009 (4 pp.). https://doi.org/10.1088/1742-6596/712/1/012009
DORA PSI
Bocharov D, Chollet M, Krack M, Bertsch J, Grolimund D, Martin M, et al.
Interpretation of the U L₃-edge EXAFS in uranium dioxide using molecular dynamics and density functional theory simulations
In: 16th international conference on X-ray absorption fine structure (XAFS16). Vol. 712. Journal of physics: conference series. Bristol, Philadelphia: IOP Publishing Ltd; 2016:12091 (4 pp.). https://doi.org/10.1088/1742-6596/712/1/012091
DORA PSI
Stirling A, Rozgonyi T, Krack M, Bernasconi M
Prebiotic NH₃ formation: insights from simulations
Inorganic Chemistry. 2016; 55(4): 1934-1939. https://doi.org/10.1021/acs.inorgchem.5b02911
DORA PSI
Yin W-J, Wen B, Bandaru S, Krack M, Lau MW, Liu L-M
The effect of excess electron and hole on CO₂ adsorption and activation on rutile (110) surface
Scientific Reports. 2016; 6: 23298 (9 pp.). https://doi.org/10.1038/srep23298
DORA PSI
Bertolus M, Freyss M, Dorado B, Martin G, Hoang K, Maillard S, et al.
Linking atomic and mesoscopic scales for the modelling of the transport properties of uranium dioxide under irradiation
Journal of Nuclear Materials. 2015; 462: 475-495. https://doi.org/10.1016/j.jnucmat.2015.02.026
DORA PSI
Canepa S, Krack M, Ferroukhi H, Pautz A
Scalability benchmarking methodology for hybrid parallel core calculations with the code nTRACER
In: Mathematics and computations, supercomputing in nuclear applications and Monte Carlo international conference (M&C and SNA and MC 2015). LaGrange Park, IL, USA: American Nuclear Society; 2015:2819-2831.
DORA PSI
Chollet M, Krack M, Kuzmin A, Bertsch J, Grolimund D, Martin M
Theoretical modelling of pristine and chromium-doped UO₂
Presented at: E-MRS 2015; May 11-15, 2015; Lille, France.
DORA PSI
Krack M
On the ground state electronic structure of uranium dioxide
Physica Scripta. 2015; 90(9): 094014 (7 pp.). https://doi.org/10.1088/0031-8949/90/9/094014
DORA PSI
Ngayam-Happy R, Krack M, Pautz A
Effects of stoichiometry on the defect clustering in uranium dioxide
Journal of Physics: Condensed Matter. 2015; 27(45): 455401 (13 pp.). https://doi.org/10.1088/0953-8984/27/45/455401
DORA PSI
Stirling A, Rozgonyi T, Krack M, Bernasconi M
Pyrite in contact with supercritical water: the desolation of steam
Physical Chemistry Chemical Physics. 2015; 17(26): 17375-17379. https://doi.org/10.1039/c5cp01146a
DORA PSI
Yin W-J, Krack M, Wen B, Ma S-Y, Liu L-M
CO₂ capture and conversion on rutile TiO₂(110) in the water environment: insight by first-principles calculations
Journal of Physical Chemistry Letters. 2015; 6(13): 2538-2545. https://doi.org/10.1021/acs.jpclett.5b00798
DORA PSI
Martin G, Garcia P, Sabathier C, Devynck F, Krack M, Maillard S
A thermal modelling of displacement cascades in uranium dioxide
Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms. 2014; 327: 108-112. https://doi.org/10.1016/j.nimb.2013.09.043
DORA PSI
Ngayam-Happy R, Krack M
Investigation of the influence of off-stoichiometry on the radiation damage evolution in uranium dioxide
Progress in Nuclear Energy. 2014; 72: 38-43. https://doi.org/10.1016/j.pnucene.2013.09.015
DORA PSI
Ngayam-Happy RA, Krack M
Radiation damage characterization in non-stoichiometric uranium dioxide by molecular dynamics simulations
In: Caruge D, Calvin C, Diop CM, Malvagi F, Trama J-C, eds. SNA and MC 2013 - joint international conference on supercomputing in nuclear applications and monte carlo. sine loco: EDP Sciences; 2014:01301 (2 pp.). https://doi.org/10.1051/snamc/201401301
DORA PSI
Rabone J, Krack M
A procedure for bypassing metastable states in local basis set DFT+U calculations and its application to uranium dioxide surfaces
Computational Materials Science. 2013; 71: 157-164. https://doi.org/10.1016/j.commatsci.2013.01.023
DORA PSI
Devynck F, Iannuzzi M, Krack M
Frenkel pair recombinations in UO₂: importance of explicit description of polarizability in core-shell molecular dynamics simulations
Physical Review B. 2012; 85(18): 184103 (12 pp.). https://doi.org/10.1103/PhysRevB.85.184103
DORA PSI
Krack M
Atomistic simulation of nuclear fuels
In: Vol. 1383. Materials Research Society Symposium Proceedings. ; 2012:19-25. https://doi.org/10.1557/opl.2012.520
DORA PSI
Caravati S, Colleoni D, Mazzarello R, Kühne TD, Krack M, Bernasconi M, et al.
First-principles study of nitrogen doping in cubic and amorphous Ge₂Sb₂Te₅
Journal of Physics: Condensed Matter. 2011; 23(26): 265801 (13 pp.). https://doi.org/10.1088/0953-8984/23/26/265801
DORA PSI
Kosa M, Tan J-C, Merrill CA, Krack M, Cheetham AK, Parrinello M
Probing the mechanical properties of hybrid inorganic-organic frameworks: a computational and experimental study
ChemPhysChem. 2010; 11(11): 2332-2336. https://doi.org/10.1002/cphc.201000362
DORA PSI
Caravati S, Bernasconi M, Kühne TD, Krack M, Parrinello M
First-principles study of crystalline and amorphous Ge₂Sb₂Te₅ and the effects of stoichiometric defects
Journal of Physics: Condensed Matter. 2009; 21(25): 255501 (14 pp.). https://doi.org/10.1088/0953-8984/21/25/255501
DORA PSI
Caravati S, Bernasconi M, Kühne TD, Krack M, Parrinello M
Unravelling the mechanism of pressure induced amorphization of phase change materials
Physical Review Letters. 2009; 102(20): 205502 (4 pp.). https://doi.org/10.1103/PhysRevLett.102.205502
DORA PSI
Cucinotta CS, Miceli G, Raiteri P, Krack M, Kühne TD, Bernasconi M, et al.
Superionic conduction in substoichiometric LiAl alloy: an Ab Initio study
Physical Review Letters. 2009; 103(12): 125901 (4 pp.). https://doi.org/10.1103/PhysRevLett.103.125901
DORA PSI
Kühne TD, Krack M, Parrinello M
Static and dynamical properties of liquid water from first principles by a novel Car-Parrinello-like approach
Journal of Chemical Theory and Computation. 2009; 5(2): 235-241. https://doi.org/10.1021/ct800417q
DORA PSI
Liu L-M, Krack M, Michaelides A
Interfacial water: a first principles molecular dynamics study of a nanoscale water film on salt
Journal of Chemical Physics. 2009; 130(23): 234702 (12 pp.). https://doi.org/10.1063/1.3152845
DORA PSI
Kosa M, Krack M, Cheetham AK, Parrinello M
Modeling the hydrogen storage materials with exposed M²⁺ coordination sites
Journal of Physical Chemistry C. 2008; 112(42): 16171-16173. https://doi.org/10.1021/jp806394g
DORA PSI
Liu L, Krack M, Michaelides A
Density oscillations in a nanoscale water film on salt: insight from ab initio molecular dynamics
Journal of the American Chemical Society. 2008; 130(27): 8572-8573. https://doi.org/10.1021/ja8014296
DORA PSI