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Publications

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
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

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
Unravelling the mechanism of pressure induced amorphization of phase change materials
Physical Review Letters. 2009; 102(20): 205502. 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. https://doi.org/10.1103/PhysRevLett.103.125901
DORA PSI
Krack M
First-principles study of crystalline and amorphous Ge(2)Sb(2)Te(5) and the effects of stoichiometric defects
Journal of Physics: Condensed Matter. 2009; 21(25): 255501. https://doi.org/10.1088/0953-8984/21/25/255501
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 http://pubs.acs.org
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. https://doi.org/10.1063/1.3152845
DORA PSI
Hawlitzky M, Horbach J, Ispas S, Krack M, Binder K
Comparative classical and 'ab initio' molecular dynamics study of molten and glassy germanium dioxide
Journal of Physics: Condensed Matter. 2008; 20(28): 285106. https://doi.org/10.1088/0953-8984/20/28/285106
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
Caravati S, Bernasconi M, Kühne TD, Krack M, Parrinello M
Coexistence of tetrahedral- and octahedral-like sites in amorphous phase change materials
Applied Physics Letters. 2007; 91(17): 171906. https://doi.org/10.1063/1.2801626
DORA PSI