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Anharmonic effects on the dynamics of solid aluminium from ab initio simulations
Adams, D. J., Wang, L., Steinle-Neumann, G., Passerone, D., & Churakov, S. V. (2021). Anharmonic effects on the dynamics of solid aluminium from ab initio simulations. Journal of Physics: Condensed Matter, 33(17), 175501 (8 pp.). https://doi.org/10.1088/1361-648X/abc972
Mapping the structure of oxygen-doped wurtzite aluminum nitride coatings from <em>ab initio</em> random structure search and experiments
Gasparotto, P., Fischer, M., Scopece, D., Liedke, M. O., Butterling, M., Wagner, A., … Pignedoli, C. A. (2021). Mapping the structure of oxygen-doped wurtzite aluminum nitride coatings from ab initio random structure search and experiments. ACS Applied Materials and Interfaces, 13(4), 5762-5771. https://doi.org/10.1021/acsami.0c19270
Graphene nanoribbons with mixed cove-cape-zigzag edge structure
Shinde, P. P., Liu, J., Dienel, T., Gröning, O., Dumslaff, T., Mühlinghaus, M., … Passerone, D. (2021). Graphene nanoribbons with mixed cove-cape-zigzag edge structure. Carbon, 175, 50-59. https://doi.org/10.1016/j.carbon.2020.12.069
AiiDAlab – an ecosystem for developing, executing, and sharing scientific workflows
Yakutovich, A. V., Eimre, K., Schütt, O., Talirz, L., Adorf, C. S., Andersen, C. W., … Pignedoli, C. A. (2021). AiiDAlab – an ecosystem for developing, executing, and sharing scientific workflows. Computational Materials Science, 188, 110165 (9 pp.). https://doi.org/10.1016/j.commatsci.2020.110165
Smart local orbitals for efficient calculations within density functional theory and beyond
Gandus, G., Valli, A., Passerone, D., & Stadler, R. (2020). Smart local orbitals for efficient calculations within density functional theory and beyond. Journal of Chemical Physics, 153(19), 194103 (15 pp.). https://doi.org/10.1063/5.0021821
The structure of sub-nm platinum clusters at elevated temperatures
Henninen, T. R., Bon, M., Wang, F., Passerone, D., & Erni, R. (2020). The structure of sub-nm platinum clusters at elevated temperatures. Angewandte Chemie International Edition, 59(12), 839-845. https://doi.org/10.1002/anie.201911068
Atomic structure and electronic properties of planar defects in SrFeO<sub>3-<em>δ</em></sub> thin films
Rossell, M. D., Agrawal, P., Campanini, M., Passerone, D., & Erni, R. (2020). Atomic structure and electronic properties of planar defects in SrFeO3-δ thin films. Physical Review Materials, 4(7), 075001 (8 pp.). https://doi.org/10.1103/PhysRevMaterials.4.075001
Materials cloud, a platform for open computational science
Talirz, L., Kumbhar, S., Passaro, E., Yakutovich, A. V., Granata, V., Gargiulo, F., … Marzari, N. (2020). Materials cloud, a platform for open computational science. Scientific Data, 7(1), 299 (12 pp.). https://doi.org/10.1038/s41597-020-00637-5
Electronic structure of pristine and Ni-substituted LaFeO<sub>3</sub> from near edge x-ray absorption fine structure experiments and first-principles simulations
Timrov, I., Agrawal, P., Zhang, X., Erat, S., Liu, R., Braun, A., … Passerone, D. (2020). Electronic structure of pristine and Ni-substituted LaFeO3 from near edge x-ray absorption fine structure experiments and first-principles simulations. Physical Review Research, 2(3), 033265 (16 pp.). https://doi.org/10.1103/PhysRevResearch.2.033265
Structure and properties of edge dislocations in BiFeO<sub>3</sub>
Agrawal, P., Campanini, M., Rappe, A., Liu, S., Grillo, V., Hébert, C., … Rossell, M. D. (2019). Structure and properties of edge dislocations in BiFeO3. Physical Review Materials, 3(3), 034410 (11 pp.). https://doi.org/10.1103/PhysRevMaterials.3.034410
Template-assisted<em> in situ s</em>ynthesis of Ag@Au bimetallic nanostructures employing liquid-phase transmission electron microscopy
Ahmad, N., Bon, M., Passerone, D., & Erni, R. (2019). Template-assisted in situ synthesis of Ag@Au bimetallic nanostructures employing liquid-phase transmission electron microscopy. ACS Nano, 13, 13333-13342. https://doi.org/10.1021/acsnano.9b06614
Reliability of two embedded atom models for the description of Ag@Au nanoalloys
Bon, M., Ahmad, N., Erni, R., & Passerone, D. (2019). Reliability of two embedded atom models for the description of Ag@Au nanoalloys. Journal of Chemical Physics, 151(6), 064105 (9 pp.). https://doi.org/10.1063/1.5107495
The reaction mechanism of the azide-alkyne Huisgen cycloaddition
Danese, M., Bon, M., Piccini, G. M., & Passerone, D. (2019). The reaction mechanism of the azide-alkyne Huisgen cycloaddition. Physical Chemistry Chemical Physics, 21(35), 19281-19287. https://doi.org/10.1039/C9CP02386K
Open-shell nonbenzenoid nanographenes containing two pairs of pentagonal and heptagonal rings
Liu, J., Mishra, S., Pignedoli, C. A., Passerone, D., Urgel, J. I., Fabrizio, A., … Feng, X. (2019). Open-shell nonbenzenoid nanographenes containing two pairs of pentagonal and heptagonal rings. Journal of the American Chemical Society, 141(30), 12011-12020. https://doi.org/10.1021/jacs.9b04718
Band gap of atomically precise graphene nanoribbons as a function of ribbon length and termination
Talirz, L., Söde, H., Kawai, S., Ruffieux, P., Meyer, E., Feng, X., … Passerone, D. (2019). Band gap of atomically precise graphene nanoribbons as a function of ribbon length and termination. ChemPhysChem, 20(18), 2348-2353. https://doi.org/10.1002/cphc.201900313
Overcoming steric hindrance in aryl‐aryl homocoupling via on‐surface copolymerization
Urgel, J. I., Di Giovannantonio, M., Gandus, G., Chen, Q., Liu, X., Hayashi, H., … Fasel, R. (2019). Overcoming steric hindrance in aryl‐aryl homocoupling via on‐surface copolymerization. ChemPhysChem, 20(18), 2360-2366. https://doi.org/10.1002/cphc.201900283
Stair-rod dislocation cores acting as one-dimensional charge channels in GaAs nanowires
Bologna, N., Agrawal, P., Campanini, M., Knödler, M., Rossell, M. D., Erni, R., & Passerone, D. (2018). Stair-rod dislocation cores acting as one-dimensional charge channels in GaAs nanowires. Physical Review Materials, 2(1), 014603 (6 pp.). https://doi.org/10.1103/PhysRevMaterials.2.014603
Grown with the wind
Passerone, D. (2018). Grown with the wind. Nature Materials, 17(4), 296-297. https://doi.org/10.1038/s41563-018-0042-4
Action spectra associated with inelastic two-electron tunneling through a single molecule: propene on Cu(211)
Ueba, H., Passerone, D., Parschau, M., & Ernst, K. H. (2018). Action spectra associated with inelastic two-electron tunneling through a single molecule: propene on Cu(211). Surface Science, 678, 206-214. https://doi.org/10.1016/j.susc.2018.06.007
Hidden beneath the surface: origin of the observed enantioselective adsorption on PdGa(111)
Yakutovich, A. V., Hoja, J., Passerone, D., Tkatchenko, A., & Pignedoli, C. A. (2018). Hidden beneath the surface: origin of the observed enantioselective adsorption on PdGa(111). Journal of the American Chemical Society, 140(4), 1401-1408. https://doi.org/10.1021/jacs.7b10980
 

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