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Analysis of the U L<sub>3</sub>-edge X-ray absorption spectra in UO<sub>2</sub> using molecular dynamics simulations
Bocharov, D., Chollet, M., Krack, M., Bertsch, J., Grolimund, D., Martin, M., … Kotomin, E. (2017). Analysis of the U L3-edge X-ray absorption spectra in UO2 using molecular dynamics simulations. Progress in Nuclear Energy, 94, 187-193. https://doi.org/10.1016/j.pnucene.2016.07.017
New insights in the fuel grain subdivision during in-plant irradiation up to high burn-up
Chollet, M., Cozzo, C., Bertsch, J., Martin, M., Grolimund, D., & Samson, V. A. (2017). New insights in the fuel grain subdivision during in-plant irradiation up to high burn-up (p. (9 pp.). Presented at the Water reactor fuel performance meeting 2017 (WRFPM 2017). .
Positron annihilation spectroscopy study of lattice defects in non-irradiated doped and un-doped fuels
Chollet, M., Krsjak, V., Cozzo, C., & Bertsch, J. (2017). Positron annihilation spectroscopy study of lattice defects in non-irradiated doped and un-doped fuels. EPJ Nuclear Sciences and Technologies, 3, 3 (5 pp.). https://doi.org/10.1051/epjn/2016040
SiC cladding behavior: experiments and modelling at PSI
Cozzo, C., Bertsch, J., Fave, L., Rahman, S., Dokhane, A., Krack, M., … Pytel, M. (2017). SiC cladding behavior: experiments and modelling at PSI (p. (10 pp.). Presented at the Water reactor fuel performance meeting 2017 (WRFPM 2017). .
Atomic-scale effects of chromium-doping on defect behaviour in uranium dioxide fuel
Guo, Z., Ngayam-Happy, R., Krack, M., & Pautz, A. (2017). Atomic-scale effects of chromium-doping on defect behaviour in uranium dioxide fuel. Journal of Nuclear Materials, 488, 160-172. https://doi.org/10.1016/j.jnucmat.2017.02.043
Combined XAFS spectroscopy and ab initio study on the characterization of iron incorporation by montmorillonite
Kéri, A., Dähn, R., Krack, M., & Churakov, S. V. (2017). Combined XAFS spectroscopy and ab initio study on the characterization of iron incorporation by montmorillonite. Environmental Science and Technology, 51(18), 10585-10594. https://doi.org/10.1021/acs.est.7b01670
Periodic continuum solvation model integrated with first-principles calculations for solid surfaces
Yin, W., Krack, M., Li, X., Chen, L., & Liu, L. (2017). Periodic continuum solvation model integrated with first-principles calculations for solid surfaces. Progress in Natural Science: Materials International, 27(2), 283-288. https://doi.org/10.1016/j.pnsc.2017.03.003
Ab initio molecular dynamics simulations of the Sc K-edge EXAFS of scandium trifluoride
Bocharov, D., Krack, M., Kalinko, A., Purans, J., Rocca, F., Ali, S. E., & Kuzmin, A. (2016). Ab initio molecular dynamics simulations of the Sc K-edge EXAFS of scandium trifluoride. J. D. Grunwaldt, M. Hagelstein, J. Rothe, & J. D. Grunwaldt (Eds.), Journal of physics: conference series: Vol. 712. (p. 12009). Presented at the 16th international conference on X-ray absorption fine structure, XAFS 2015. https://doi.org/10.1088/1742-6596/712/1/012009
Interpretation of the U L3-edge EXAFS in uranium dioxide using molecular dynamics and density functional theory simulations
Bocharov, D., Chollet, M., Krack, M., Bertsch, J., Grolimund, D., Martin, M., … Kotomin, E. (2016). Interpretation of the U L3-edge EXAFS in uranium dioxide using molecular dynamics and density functional theory simulations. J. D. Grunwaldt, M. Hagelstein, J. Rothe, & J. D. Grunwaldt (Eds.), Journal of physics: conference series: Vol. 712. (p. 12091). Presented at the 16th international conference on X-ray absorption fine structure, XAFS 2015. https://doi.org/10.1088/1742-6596/712/1/012091
Analysis of effects of pellet-cladding bonding on trapping of the released fission gases in high burnup KKL BWR fuels
Brankov, V., Khvostov, G., Mikityuk, K., Pautz, A., Restani, R., Abolhassani, S., … Wiesenack, W. (2016). Analysis of effects of pellet-cladding bonding on trapping of the released fission gases in high burnup KKL BWR fuels. Nuclear Engineering and Design, 305, 559-568. https://doi.org/10.1016/j.nucengdes.2016.06.021
Characterization of the relocated and dispersed fuel in the Halden reactor project LOCA tests based on gamma scan data
Brankov, V., Khvostov, G., Mikityuk, K., Pautz, A., & Wiesenack, W. (2016). Characterization of the relocated and dispersed fuel in the Halden reactor project LOCA tests based on gamma scan data. Nuclear Engineering and Design, 300, 97-106. https://doi.org/10.1016/j.nucengdes.2015.11.023
Developing an in situ EXAFS experiment of microwave-induced gelation
Cozzo, C., Ishizaki, K., Pouchon, M. A., & Vaucher, S. (2016). Developing an in situ EXAFS experiment of microwave-induced gelation. Journal of Sol-Gel Science and Technology, 78(3), 507-513. https://doi.org/10.1007/s10971-016-3992-5
Full core LOCA analysis for BWR/6 - methodology and first results
Cozzo, C., Epiney, A., Canepa, S., Ferroukhi, H., Zerkak, O., Khvostov, G., … Gorzel, A. (2016). Full core LOCA analysis for BWR/6 - methodology and first results. In Top Fuel 2016. LWR fuels with enhanced safety and performance (pp. 1135-1144). American Nuclear Society.
Analysis of selected Halden overpressure tests using the FALCON code
Khvostov, G., & Wiesenack, W. (2016). Analysis of selected Halden overpressure tests using the FALCON code. Nuclear Engineering and Design, 310, 395-409. https://doi.org/10.1016/j.nucengdes.2016.10.033
Prebiotic NH<sub>3</sub> Formation: Insights from Simulations
Stirling, A., Rozgonyi, T., Krack, M., & Bernasconi, M. (2016). Prebiotic NH3 Formation: Insights from Simulations. Inorganic Chemistry, 55(4), 1934-1939. https://doi.org/10.1021/acs.inorgchem.5b02911
The effect of excess electron and hole on CO&lt;sub&gt;2&lt;/sub&gt; adsorption and activation on rutile (110) surface
Yin, W. J., Wen, B., Bandaru, S., Krack, M., Lau, M. W., & Liu, L. M. (2016). The effect of excess electron and hole on CO2 adsorption and activation on rutile (110) surface. Scientific Reports, 6, 23298 (9 pp.). https://doi.org/10.1038/srep23298
Linking atomic and mesoscopic scales for the modelling of the transport properties of uranium dioxide under irradiation
Bertolus, M., Freyss, M., Dorado, B., Martin, G., Hoang, K., Maillard, S., … Behera, R. K. (2015). Linking atomic and mesoscopic scales for the modelling of the transport properties of uranium dioxide under irradiation. Journal of Nuclear Materials, 462, 475-495. https://doi.org/10.1016/j.jnucmat.2015.02.026
Modeling of axial distribution of released fission gas in KKL BWR fuel rods during base irradiation
Brankov, V., Khvostov, G., Mikityuk, K., Pautz, A., Restani, R., Abolhassani, S., … Wiesenack, W. (2015). Modeling of axial distribution of released fission gas in KKL BWR fuel rods during base irradiation. In TopFuel 2015. Reactor fuel performance. Conference proceedings. Part 1 (pp. 609-619). European Nuclear Society.
Scalability benchmarking methodology for hybrid parallel core calculations with the code nTRACER
Canepa, S., Krack, M., Ferroukhi, H., & Pautz, A. (2015). 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+SNA+MC 2015) (pp. 2819-2831). American Nuclear Society.
Positron annihilation spectroscopy study of lattice defects in non-irradiated doped and un-doped fuels
Chollet, M., Krsjak, V., Cozzo, C., & Bertsch, J. (2015). Positron annihilation spectroscopy study of lattice defects in non-irradiated doped and un-doped fuels. In TopFuel 2015. Reactor fuel performance. Conference proceedings. Part 1 (pp. 502-509). European Nuclear Society.
 

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