Publications

Nichenko S, Kalilainen J, Fernandez Moguel L, Lind T
Modelling of fission products release in VERDON-1 experiment with cGEMS: coupling of severe accident code MELCOR with GEMS thermodynamic modelling package
Annals of Nuclear Energy. 2021; 152: 107972 (11 pp.). https://doi.org/10.1016/j.anucene.2020.107972
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
Presented at: ANS Best estimate plus uncertainty International conference (BEPU 2018); May 13-18, 2018; Lucca, Italy.
DORA PSI
Edwards L, LeBlanc D, Rodenburg C, Uhlíř J, Dai Z, Lauritzen B, et al.
Worldwide activities
In: Dolan TJ, ed. Molten salt reactors and thorium energy. Cambridge: Elsevier; 2017:635-774. https://doi.org/10.1016/B978-0-08-101126-3.00026-9
DORA PSI