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Ab initio molecular dynamics simulations of negative thermal expansion in ScF<sub>3</sub>: the effect of the supercell size
Bocharov, D., Krack, M., Rafalskij, Y., Kuzmin, A., & Purans, J. (2020). Ab initio molecular dynamics simulations of negative thermal expansion in ScF3: the effect of the supercell size. Computational Materials Science, 171, 109198 (7 pp.). https://doi.org/10.1016/j.commatsci.2019.109198
Negative thermal expansion of ScF<sub>3</sub>: first principles vs empirical molecular dynamics
Bocharov, D., Rafalskij, Y., Krack, M., Putnina, M., & Kuzmin, A. (2019). Negative thermal expansion of ScF3: first principles vs empirical molecular dynamics. IOP conference series: materials science and engineering: Vol. 503. (p. 012001). Presented at the Functional materials and nanotechnologies (FM&NT 2018). https://doi.org/10.1088/1757-899X/503/1/012001
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
Fuel thermo-mechanical simulations with uncertainty quantification and sensitivity analysis of the OECD/NEA RIA code benchmark using FALCON and URANIE
Ngayam-Happy, R., Cozzo, C., Khvostov, G., Krack, M., & Ferroukhi, H. (2018). Fuel thermo-mechanical simulations with uncertainty quantification and sensitivity analysis of the OECD/NEA RIA code benchmark using FALCON and URANIE. Presented at the ANS Best estimate plus uncertainty International conference (BEPU 2018). Lucca, Italy.
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
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. Presented at the Water reactor fuel performance meeting 2017 (WRFPM 2017). 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&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
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). LaGrange Park, IL, USA: American 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), 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