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OSSCAR, an open platform for collaborative development of computational tools for education in science
Du, D., Baird, T. J., Bonella, S., & Pizzi, G. (2023). OSSCAR, an open platform for collaborative development of computational tools for education in science. Computer Physics Communications, 282, 108546 (12 pp.). https://doi.org/10.1016/j.cpc.2022.108546
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
Koopmans spectral functionals in periodic boundary conditions
Colonna, N., De Gennaro, R., Linscott, E., & Marzari, N. (2022). Koopmans spectral functionals in periodic boundary conditions. Journal of Chemical Theory and Computation, 18(9), 5435-5448. https://doi.org/10.1021/acs.jctc.2c00161
Bloch's theorem in orbital-density-dependent functionals: band structures from Koopmans spectral functionals
De Gennaro, R., Colonna, N., Linscott, E., & Marzari, N. (2022). Bloch's theorem in orbital-density-dependent functionals: band structures from Koopmans spectral functionals. Physical Review B, 106(3), 035106 (14 pp.). https://doi.org/10.1103/PhysRevB.106.035106
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
MSR simulation with cGEMS: fission product release and aerosol formation
Nichenko, S., Kalilainen, J., & Lind, T. (2022). MSR simulation with cGEMS: fission product release and aerosol formation. Journal of Nuclear Engineering, 3(1), 105-116. https://doi.org/10.3390/jne3010006
HP – a code for the calculation of Hubbard parameters using density-functional perturbation theory
Timrov, I., Marzari, N., & Cococcioni, M. (2022). HP – a code for the calculation of Hubbard parameters using density-functional perturbation theory. Computer Physics Communications, 279, 108455 (17 pp.). https://doi.org/10.1016/j.cpc.2022.108455
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
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.