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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
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
Efficient photogeneration of nonacene on nanostructured graphene
Ayani, C. G., Pisarra, M., Urgel, J. I., Navarro, J. J., Díaz, C., Hayashi, H., … Vázquez de Parga, A. L. (2021). Efficient photogeneration of nonacene on nanostructured graphene. Nanoscale Horizons, 6(9), 744-750. https://doi.org/10.1039/D1NH00184A
Optimized graphene electrodes for contacting graphene nanoribbons
Braun, O., Overbeck, J., El Abbassi, M., Käser, S., Furrer, R., Olziersky, A., … Calame, M. (2021). Optimized graphene electrodes for contacting graphene nanoribbons. Carbon, 184, 331-339. https://doi.org/10.1016/j.carbon.2021.08.001
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
The role of methyl groups in the early stage of thermal polymerization of polycyclic aromatic hydrocarbons revealed by molecular imaging
Chen, P., Fatayer, S., Schuler, B., Metz, J. N., Gross, L., Yao, N., & Zhang, Y. (2021). The role of methyl groups in the early stage of thermal polymerization of polycyclic aromatic hydrocarbons revealed by molecular imaging. Energy and Fuels, 35(3), 2224-2233. https://doi.org/10.1021/acs.energyfuels.0c04016
On-surface synthesis of organocopper metallacycles through activation of inner diacetylene moieties 
Cirera, B., Écija, D., Martín, N., Auwärter, W., Jelinek, P., Bommert, M., … Mutombo, P. (2021). On-surface synthesis of organocopper metallacycles through activation of inner diacetylene moieties . Chemical Science. https://doi.org/10.1039/D1SC03703J
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
Common workflows for computing material properties using different quantum engines
Huber, S. P., Bosoni, E., Bercx, M., Bröder, J., Degomme, A., Dikan, V., … Pizzi, G. (2021). Common workflows for computing material properties using different quantum engines. npj Computational Materials, 7, 136 (12 pp.). https://doi.org/10.1038/s41524-021-00594-6
Controllable p‐type doping of 2D WSe<sub>2</sub> via vanadium substitution
Kozhakhmetov, A., Stolz, S., Tan, A. M. Z., Pendurthi, R., Bachu, S., Turker, F., … Robinson, J. A. (2021). Controllable p‐type doping of 2D WSe2 via vanadium substitution. Advanced Functional Materials. https://doi.org/10.1002/adfm.202105252
Simulating the ghost: quantum dynamics of the solvated electron
Lan, J., Kapil, V., Gasparotto, P., Ceriotti, M., Iannuzzi, M., & Rybkin, V. V. (2021). Simulating the ghost: quantum dynamics of the solvated electron. Nature Communications, 12(1), 766 (6 pp.). https://doi.org/10.1038/s41467-021-20914-0
On-surface synthesis of singly and doubly porphyrin-capped graphene nanoribbon segments
Mateo, L. M., Sun, Q., Eimre, K., Pignedoli, C. A., Torres, T., Fasel, R., & Bottari, G. (2021). On-surface synthesis of singly and doubly porphyrin-capped graphene nanoribbon segments. Chemical Science, 12(1), 247 (6 pp.). https://doi.org/10.1039/D0SC04316H
Large magnetic exchange coupling in rhombus-shaped nanographenes with zigzag periphery
Mishra, S., Yao, X., Chen, Q., Eimre, K., Gröning, O., Ortiz, R., … Fasel, R. (2021). Large magnetic exchange coupling in rhombus-shaped nanographenes with zigzag periphery. Nature Chemistry, 13, 581-586. https://doi.org/10.1038/s41557-021-00678-2
Synthesis and characterization of [7]triangulene
Mishra, S., Xu, K., Eimre, K., Komber, H., Ma, J., Pignedoli, C. A., … Ruffieux, P. (2021). Synthesis and characterization of [7]triangulene. Nanoscale, 13(3), 1624-1628. https://doi.org/10.1039/D0NR08181G
The role of chalcogen vacancies for atomic defect emission in MoS<sub>2</sub>
Mitterreiter, E., Schuler, B., Micevic, A., Hernangómez-Pérez, D., Barthelmi, K., Cochrane, K. A., … Kastl, C. (2021). The role of chalcogen vacancies for atomic defect emission in MoS2. Nature Communications, 12(1), 3822 (8 pp.). https://doi.org/10.1038/s41467-021-24102-y
Edge disorder in bottom-up zigzag graphene nanoribbons: implications for magnetism and quantum electronic transport
Pizzochero, M., Borin Barin, G., Čerņevičs, K., Wang, S., Ruffieux, P., Fasel, R., & Yazyev, O. V. (2021). Edge disorder in bottom-up zigzag graphene nanoribbons: implications for magnetism and quantum electronic transport. Journal of Physical Chemistry Letters, 12(19), 4692-4696. https://doi.org/10.1021/acs.jpclett.1c00921
Quantum electronic transport across "bite" defects in graphene nanoribbons
Pizzochero, M., Čerņevičs, K., Borin Barin, G., Wang, S., Ruffieux, P., Fasel, R., & Yazyev, O. V. (2021). Quantum electronic transport across "bite" defects in graphene nanoribbons. 2D Materials, 8(3), 035025 (9 pp.). https://doi.org/10.1088/2053-1583/abf716
Exploring intramolecular methyl-methyl coupling on a metal surface for edge-extended graphene nanoribbons
Qiu, Z., Sun, Q., Wang, S., Borin Barin, G., Dumslaff, B., Ruffieux, P., … Fasel, R. (2021). Exploring intramolecular methyl-methyl coupling on a metal surface for edge-extended graphene nanoribbons. Organic Materials, 3(2), 128-133. https://doi.org/10.1055/s-0041-1726295
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
Asymmetric azide-alkyne Huisgen cycloaddition on chiral metal surfaces
Stolz, S., Bauer, M., Pignedoli, C. A., Krane, N., Bommert, M., Turco, E., … Widmer, R. (2021). Asymmetric azide-alkyne Huisgen cycloaddition on chiral metal surfaces. Communications Chemistry, 4, 51 (7 pp.). https://doi.org/10.1038/s42004-021-00488-0
 

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