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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
Interpretation of the Cu K-edge EXAFS spectra of Cu<sub>3</sub>N using ab initio molecular dynamics
Bocharov, D., Anspoks, A., Timoshenko, J., Kalinko, A., Krack, M., & Kuzmin, A. (2020). Interpretation of the Cu K-edge EXAFS spectra of Cu3N using ab initio molecular dynamics. Radiation Physics and Chemistry. https://doi.org/10.1016/j.radphyschem.2018.12.020
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., 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. . 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), 094014 (7 pp.). 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