| Asymmetric molecular adsorption and regioselective bond cleavage on chiral PdGa crystals
Merino-Diez, N., Amador, R., Stolz, S. T., Passerone, D., Widmer, R., & Gröning, O. (2024). Asymmetric molecular adsorption and regioselective bond cleavage on chiral PdGa crystals. Advanced Science, 2309081 (10 pp.). https://doi.org/10.1002/advs.202309081 |
| Electric field tunable bandgap in twisted double trilayer graphene
Perrin, M. L., Jayaraj, A., Ghawri, B., Watanabe, K., Taniguchi, T., Passerone, D., … Zhang, J. (2024). Electric field tunable bandgap in twisted double trilayer graphene. npj 2D Materials and Applications, 8. https://doi.org/10.1038/s41699-024-00449-w |
| Efficient and accurate defect level modeling in monolayer MoS<sub>2</sub> via GW+DFT with open boundary conditions
Gandus, G., Lee, Y., Deuschle, L., Passerone, D., & Luisier, M. (2023). Efficient and accurate defect level modeling in monolayer MoS2 via GW+DFT with open boundary conditions. Solid State Electronics, 199, 108499 (44 pp.). https://doi.org/10.1016/j.sse.2022.108499 |
| Platinum contacts for 9-atom-wide armchair graphene nanoribbons
Hsu, C., Rohde, M., Borin Barin, G., Gandus, G., Passerone, D., Luisier, M., … El Abbassi, M. (2023). Platinum contacts for 9-atom-wide armchair graphene nanoribbons. Applied Physics Letters, 122(17), 173104 (6 pp.). https://doi.org/10.1063/5.0143663 |
| Edge contacts to atomically precise graphene nanoribbons
Huang, W., Braun, O., Indolese, D. I., Borin Barin, G., Gandus, G., Stiefel, M., … Perrin, M. L. (2023). Edge contacts to atomically precise graphene nanoribbons. ACS Nano, 17, 18706-18715. https://doi.org/10.1021/acsnano.3c00782 |
| Exchange interactions and intermolecular hybridization in a spin-<sup>1</sup>/<sub>2</sub> nanographene dimer
Turco, E., Krane, N., Bernhardt, A., Jacob, D., Gandus, G., Passerone, D., … Ruffieux, P. (2023). Exchange interactions and intermolecular hybridization in a spin-1/2 nanographene dimer. Nano Letters, 23(20), 9353-9359. https://doi.org/10.1021/acs.nanolett.3c02633 |
| On-surface synthesis and characterization of nitrogen-substituted undecacenes
Eimre, K., Urgel, J. I., Hayashi, H., Di Giovannantonio, M., Ruffieux, P., Sato, S., … Pignedoli, C. A. (2022). On-surface synthesis and characterization of nitrogen-substituted undecacenes. Nature Communications, 13, 511 (9 pp.). https://doi.org/10.1038/s41467-022-27961-1 |
| Asymmetric elimination reaction on chiral metal surfaces
Stolz, S., Danese, M., Di Giovannantonio, M., Urgel, J. I., Sun, Q., Kinikar, A., … Widmer, R. (2022). Asymmetric elimination reaction on chiral metal surfaces. Advanced Materials, 34(2), 2104481 (7 pp.). https://doi.org/10.1002/adma.202104481 |
| Robust, multi-length-scale, machine learning potential for Ag-Au bimetallic alloys from clusters to bulk materials
Andolina, C. M., Bon, M., Passerone, D., & Saidi, W. A. (2021). Robust, multi-length-scale, machine learning potential for Ag-Au bimetallic alloys from clusters to bulk materials. Journal of Physical Chemistry C, 125(31), 17438-17447. https://doi.org/10.1021/acs.jpcc.1c04403 |
| Metallic carbon nanotube quantum dots with broken symmetries as a platform for tunable terahertz detection
Buchs, G., Marganska, M., González, J. W., Eimre, K., Pignedoli, C. A., Passerone, D., … Bercioux, D. (2021). Metallic carbon nanotube quantum dots with broken symmetries as a platform for tunable terahertz detection. Applied Physics Reviews, 8(2), 021406 (21 pp.). https://doi.org/10.1063/5.0018944 |
| 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 |
| Efficient partitioning of surface Green’s function: toward <em>ab initio</em> contact resistance study
Gandus, G., Lee, Y., Passerone, D., & Luisier, M. (2020). Efficient partitioning of surface Green’s function: toward ab initio contact resistance study. In International conference on simulation of semiconductor processes and devices (SISPAD). SISPAD 2020. 2020 international conference on simulation of semiconductor processes and devices (SISPAD) (pp. 177-180). https://doi.org/10.23919/SISPAD49475.2020.9241649 |
| 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 |