| 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. In J. D. Grunwaldt, M. Hagelstein, & J. Rothe (Eds.), Journal of physics: conference series: Vol. 712. 16th international conference on X-ray absorption fine structure (XAFS16) (p. 012009 (4 pp.). https://doi.org/10.1088/1742-6596/712/1/012009 |
| Interpretation of the U L<sub>3</sub>-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. In Journal of physics: conference series: Vol. 712. 16th international conference on X-ray absorption fine structure (XAFS16) (p. 12091 (4 pp.). https://doi.org/10.1088/1742-6596/712/1/012091 |
| 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 |
| The effect of excess electron and hole on CO<sub>2</sub> 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 |
| 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 and SNA and 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. |
| Theoretical modelling of pristine and chromium-doped UO<sub>2</sub>
Chollet, M., Krack, M., Kuzmin, A., Bertsch, J., Grolimund, D., & Martin, M. (2015). Theoretical modelling of pristine and chromium-doped UO2. Presented at the E-MRS 2015. Lille, France. |
| On the ground state electronic structure of uranium dioxide
Krack, M. (2015). On the ground state electronic structure of uranium dioxide. Physica Scripta, 90(9), 094014 (7 pp.). https://doi.org/10.1088/0031-8949/90/9/094014 |
| Selection of initial fuel composition for the ESFR core based on the knowledge of its equilibrium closed cycle parameters
Krepel, J., Brankov, V., & Mikityuk, K. (2015). Selection of initial fuel composition for the ESFR core based on the knowledge of its equilibrium closed cycle parameters. In Track 8 - deployment and scenarios (p. (9 pp.). International Atomic Energy Agency. |
| 5 <em>f</em>-shell correlation effects in dioxides of light actinides studied by O 1s x-ray absorption and emission spectroscopies and first-principles calculations
Modin, A., Suzuki, M. T., Vegelius, J., Yun, Y., Shuh, D. K., Werme, L., … Butorin, S. M. (2015). 5 f-shell correlation effects in dioxides of light actinides studied by O 1s x-ray absorption and emission spectroscopies and first-principles calculations. Journal of Physics: Condensed Matter, 27(31), 315503 (8 pp.). https://doi.org/10.1088/0953-8984/27/31/315503 |
| Effects of stoichiometry on the defect clustering in uranium dioxide
Ngayam-Happy, R., Krack, M., & Pautz, A. (2015). Effects of stoichiometry on the defect clustering in uranium dioxide. Journal of Physics: Condensed Matter, 27(45), 455401 (13 pp.). https://doi.org/10.1088/0953-8984/27/45/455401 |
| Pyrite in contact with supercritical water: the desolation of steam
Stirling, A., Rozgonyi, T., Krack, M., & Bernasconi, M. (2015). Pyrite in contact with supercritical water: the desolation of steam. Physical Chemistry Chemical Physics, 17(26), 17375-17379. https://doi.org/10.1039/c5cp01146a |