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How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Bosoni, E., Beal, L., Bercx, M., Blaha, P., Blügel, S., Bröder, J., … Pizzi, G. (2024). How to verify the precision of density-functional-theory implementations via reproducible and universal workflows. Nature Reviews Physics, 6, 45-58. https://doi.org/10.1038/s42254-023-00655-3
Stability and speciation of hydrated magnetite {111} surfaces from ab initio simulations with relevance for geochemical redox processes
Katheras, A. S., Karalis, K., Krack, M., Scheinost, A. C., & Churakov, S. V. (2024). Stability and speciation of hydrated magnetite {111} surfaces from ab initio simulations with relevance for geochemical redox processes. Environmental Science and Technology, 58, 935-946. https://doi.org/10.1021/acs.est.3c07202
Cobalt-free layered perovskites RBaCuFeO<sub>5+δ</sub> (R = 4f lanthanide) as electrocatalysts for the oxygen evolution reaction
Marelli, E., Lyu, J., Morin, M., Leménager, M., Shang, T., Yüzbasi, N. S., … Medarde, M. (2024). Cobalt-free layered perovskites RBaCuFeO5+δ (R = 4f lanthanide) as electrocatalysts for the oxygen evolution reaction. EES Catalysis, 1(2), 335-350. https://doi.org/10.1039/D3EY00142C
Unraveling the interlayer and intralayer coupling in two-dimensional layered MoS<sub>2</sub> by X-ray absorption spectroscopy and ab initio molecular dynamics simulations
Pudza, I., Bocharov, D., Anspoks, A., Krack, M., Kalinko, A., Welter, E., & Kuzmin, A. (2023). Unraveling the interlayer and intralayer coupling in two-dimensional layered MoS2 by X-ray absorption spectroscopy and ab initio molecular dynamics simulations. Materials Today Communications, 35, 106359 (8 pp.). https://doi.org/10.1016/j.mtcomm.2023.106359
A comprehensive study of structure and properties of nanocrystalline zinc peroxide
Bocharov, D., Chesnokov, A., Chikvaidze, G., Gabrusenoks, J., Ignatans, R., Kalendarev, R., … Purans, J. (2022). A comprehensive study of structure and properties of nanocrystalline zinc peroxide. Journal of Physics and Chemistry of Solids, 160, 110318 (10 pp.). https://doi.org/10.1016/j.jpcs.2021.110318
Dynamically disordered hydrogen bonds in the hureaulite-type phosphatic oxyhydroxide Mn<sub>5</sub>[(PO<sub>4</sub>)<sub>2</sub>(PO<sub>3</sub>(OH))<sub>2</sub>](HOH)<sub>4</sub>
Hartl, A., Jurányi, F., Krack, M., Lunkenheimer, P., Schulz, A., Sheptyakov, D., … Park, S. H. (2022). Dynamically disordered hydrogen bonds in the hureaulite-type phosphatic oxyhydroxide Mn5[(PO4)2(PO3(OH))2](HOH)4. Journal of Chemical Physics, 156(9), 094502 (18 pp.). https://doi.org/10.1063/5.0083856
Study of high-temperature behaviour of ZnO by ab initio molecular dynamics simulations and X-ray absorption spectroscopy
Bocharov, D., Pudza, I., Klementiev, K., Krack, M., & Kuzmin, A. (2021). Study of high-temperature behaviour of ZnO by ab initio molecular dynamics simulations and X-ray absorption spectroscopy. Materials, 14(18), 5206 (9 pp.). https://doi.org/10.3390/ma14185206
Ab initio molecular dynamics simulations of negative thermal expansion in ScF&lt;sub&gt;3&lt;/sub&gt;: 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&lt;sub&gt;3&lt;/sub&gt;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, 175, 108100 (4 pp.). https://doi.org/10.1016/j.radphyschem.2018.12.020
Iron adsorption on clays inferred from atomistic simulations and X-ray absorption spectroscopy
Kéri, A., Dähn, R., Marques Fernandes, M., Scheinost, A. C., Krack, M., & Churakov, S. V. (2020). Iron adsorption on clays inferred from atomistic simulations and X-ray absorption spectroscopy. Environmental Science and Technology, 54(19), 11886-11893. https://doi.org/10.1021/acs.est.9b07962
CP2K: an electronic structure and molecular dynamics software package - quickstep: efficient and accurate electronic structure calculations
Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F., … Hutter, J. (2020). CP2K: an electronic structure and molecular dynamics software package - quickstep: efficient and accurate electronic structure calculations. Journal of Chemical Physics, 152(19), 194103 (47 pp.). https://doi.org/10.1063/5.0007045
Negative thermal expansion of ScF&lt;sub&gt;3&lt;/sub&gt;: 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. 01201 (4 pp.). 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. In ANS international conference on best-estimate plus uncertainties methods (BEPU-2018) (pp. 2018-124 (11 pp.). American Nuclear Society.
Analysis of the U L&lt;sub&gt;3&lt;/sub&gt;-edge X-ray absorption spectra in UO&lt;sub&gt;2&lt;/sub&gt; 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 (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