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Characterization of structural iron in smectites — an ab initio based X-ray absorption spectroscopy study
Kéri, A., Dähn, R., Krack, M., & Churakov, S. V. (2019). Characterization of structural iron in smectites — an ab initio based X-ray absorption spectroscopy study. Environmental Science and Technology, 53(12), 6877-6886. https://doi.org/10.1021/acs.est.8b06952
Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes
Müller, P., Karhan, K., Krack, M., Gerstmann, U., Schmidt, W. G., Bauer, M., & Kühne, T. D. (2019). Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. Journal of Computational Chemistry, 40(5), 712-716. https://doi.org/10.1002/jcc.25641
Analysis of the U L3-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
SiC CLADDING BEHAVIOR: EXPERIMENTS AND MODELLING AT PSI
Cozzo, C., Bertsch, J., Fave, L., Dokhane, A., Krack, M., Pouchon, M., & Dai, Y. (2017). SiC CLADDING BEHAVIOR: EXPERIMENTS AND MODELLING AT PSI. Vol. 2017. . Presented at the 2017 water reactor fuel performance meeting. Jeju, Korea.
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. J., Krack, M., Li, X., Chen, L. Z., & Liu, L. M. (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. . 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. . Presented at the 16th international conference on X-ray absorption fine structure, XAFS 2015. https://doi.org/10.1088/1742-6596/712/1/012091
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<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. 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 Vol. 2015. M&C + SNA + MC 2015: joint international conference on mathematics and computation (M&C), supercomputing in nuclear applications (SNA) and the Monte Carlo (MC) method.
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), 94014. https://doi.org/10.1088/0031-8949/90/9/094014
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. 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
CO<sub>2</sub> Capture and Conversion on Rutile TiO<sub>2</sub>(110) in the Water Environment: Insight by First-Principles Calculations
Yin, W. J., Krack, M., Wen, B., Ma, S. Y., & Liu, L. M. (2015). CO2 Capture and Conversion on Rutile TiO2(110) in the Water Environment: Insight by First-Principles Calculations. Journal of Physical Chemistry Letters, 6(13), 2538-2545. https://doi.org/10.1021/acs.jpclett.5b00798
A thermal modelling of displacement cascades in uranium dioxide
Martin, G., Garcia, P., Sabathier, C., Devynck, F., Krack, M., & Maillard, S. (2014). A thermal modelling of displacement cascades in uranium dioxide. Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms, 327(1), 108-112. https://doi.org/10.1016/j.nimb.2013.09.043
Investigation of the influence of off-stoichiometry on the radiation damage evolution in uranium dioxide
Ngayam-Happy, R., & Krack, M. (2014). Investigation of the influence of off-stoichiometry on the radiation damage evolution in uranium dioxide. Progress in Nuclear Energy, 72, 38-43. https://doi.org/10.1016/j.pnucene.2013.09.015