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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
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
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
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. 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
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
Bottom‐up fabrication and atomic‐scale characterization of triply‐linked, laterally π‐extended porphyrin nanotapes
Sun, Q., Mateo, L. M., Robles, R., Lorente, N., Ruffieux, P., Bottari, G., … Fasel, R. (2021). Bottom‐up fabrication and atomic‐scale characterization of triply‐linked, laterally π‐extended porphyrin nanotapes. Angewandte Chemie International Edition. https://doi.org/10.1002/anie.202105350
On-surface synthesis of dibenzohexacenohexacene and dibenzopentaphenoheptaphene
Xu, X., Kinikar, A., Di Giovannantonio, M., Ruffieux, P., Müllen, K., Fasel, R., & Narita, A. (2021). On-surface synthesis of dibenzohexacenohexacene and dibenzopentaphenoheptaphene. Bulletin of the Chemical Society of Japan, 94(3), 997-999. https://doi.org/10.1246/bcsj.20200382
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
THz-STM of atomically precise graphene nanoribbons
Ammerman, S. E., Jelic, V., Wei, Y., Breslin, N. J., Hassan, M., Everett, N., … Cocker, T. L. (2020). THz-STM of atomically precise graphene nanoribbons. In International conference on infrared, millimeter, and terahertz waves (pp. 101-102). https://doi.org/10.1109/IRMMW-THz46771.2020.9370853
Production and processing of graphene and related materials
Backes, C., Abdelkader, A. M., Alonso, C., Andrieux-Ledier, A., Arenal, R., Azpeitia, J., … Garcia-Hernandez, M. (2020). Production and processing of graphene and related materials. 2D Materials, 7(2), 022001 (282 pp.). https://doi.org/10.1088/2053-1583/ab1e0a
Atomic-resolution differential phase contrast STEM on ferroelectric materials: a mean-field approach
Campanini, M., Eimre, K., Bon, M., Pignedoli, C. A., Rossell, M. D., & Erni, R. (2020). Atomic-resolution differential phase contrast STEM on ferroelectric materials: a mean-field approach. Physical Review B, 101(18), 184116 (12 pp.). https://doi.org/10.1103/PhysRevB.101.184116
Tailoring topological order and <em>π</em>-conjugation to engineer quasi-metallic polymers
Cirera, B., Sánchez-Grande, A., de la Torre, B., Santos, J., Edalatmanesh, S., Rodríguez-Sánchez, E., … Ecija, D. (2020). Tailoring topological order and π-conjugation to engineer quasi-metallic polymers. Nature Nanotechnology, 15, 437-443. https://doi.org/10.1038/s41565-020-0668-7
Large-cavity coronoids with different inner and outer edge structures
Di Giovannantonio, M., Yao, X., Eimre, K., Urgel, J. I., Ruffieux, P., Pignedoli, C. A., … Narita, A. (2020). Large-cavity coronoids with different inner and outer edge structures. Journal of the American Chemical Society, 142(28), 12046-12050. https://doi.org/10.1021/jacs.0c05268
On-surface dehydro-Diels–Alder reaction of dibromo-bis(phenylethynyl)benzene
Di Giovannantonio, M., Keerthi, A., Urgel, J. I., Baumgarten, M., Feng, X., Ruffieux, P., … Müllen, K. (2020). On-surface dehydro-Diels–Alder reaction of dibromo-bis(phenylethynyl)benzene. Journal of the American Chemical Society, 142(4), 1721-1725. https://doi.org/10.1021/jacs.9b11755
 

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