Publications 2020
![https://carboquant.empa.ch/documents/55905/11364995/Weyl+fermions%2C+Fermi+arcs%2C+and+minority-spin+carriers+in+ferromagnetic+CoS2.jpg/63fcc38d-b60c-4cdf-8c42-450b7e981f0d?t=1608533601000](https://carboquant.empa.ch/documents/55905/11364995/Weyl+fermions%2C+Fermi+arcs%2C+and+minority-spin+carriers+in+ferromagnetic+CoS2.jpg/63fcc38d-b60c-4cdf-8c42-450b7e981f0d?t=1608533601000)
Weyl fermions, Fermi arcs, and minority-spin carriers in ferromagnetic CoS2
N.B.M. Schröter, I. Robredo, S. Klemenz, R. J. Kirby, J. A. Krieger, D. Pei, T. Yu, S. Stolz, T. Schmitt, P. Dudin, T. K. Kim, C. Cacho, A. Schnyder, A. Bergara, V. N. Strocov, F. de Juan, M. G. Vergniory, L. M. Schoop
Sci. Ad. 6, 51 (2020). DOI: 10.1126/sciadv.abd5000
![https://carboquant.empa.ch/documents/55905/11364995/Scalable+Substitutional+Re%E2%80%90Doping+and+its+Impact+on+the+Optical+and+Electronic+Properties+of+Tungsten+Diselenide.jpg/95bdce78-1722-4373-be1c-c026c6346329?t=1607513991000](https://carboquant.empa.ch/documents/55905/11364995/Scalable+Substitutional+Re%E2%80%90Doping+and+its+Impact+on+the+Optical+and+Electronic+Properties+of+Tungsten+Diselenide.jpg/95bdce78-1722-4373-be1c-c026c6346329?t=1607513991000)
A. Kozhakhmetov, B. Schuler, A. M. Z. Tan, K. A. Cochrane, J. R. Nasr, H. El-Sherif, A. Bansal, A. Vera, V. Bojan, J. M. Redwing, N. Bassim, S. Das, R. G. Hennig, A. Weber-Bargioni, J. A. Robinson
Adv. Mater. 32, 2002159 (2020). DOI: 10.1002/adma.202005159
![https://carboquant.empa.ch/documents/55905/11364995/Smart+local+orbitals+for+efficient+calculations+within+density+functional+theory+and+beyond.jpeg/ca43a9b7-bff4-463a-9269-019e43dbad1f?t=1605527098000](https://carboquant.empa.ch/documents/55905/11364995/Smart+local+orbitals+for+efficient+calculations+within+density+functional+theory+and+beyond.jpeg/ca43a9b7-bff4-463a-9269-019e43dbad1f?t=1605527098000)
Smart local orbitals for efficient calculations within density functional theory and beyond
G. Gandus, A. Valli, D. Passerone, R. Stadler
J. Chem. Phys. 153 (19), 194103 (2020). DOI: 10.1063/5.0021821
![https://carboquant.empa.ch/documents/55905/11364995/Electronic+structure+of+pristine+and+Ni-substituted+LaFeO3+from+near+edge+x-ray+absorption+fine+structure+experiments+and+first-principles+simulations.jpg/d80c7ca2-4da6-4a26-8e60-dcb80bb5f107?t=1604999514000](https://carboquant.empa.ch/documents/55905/11364995/Electronic+structure+of+pristine+and+Ni-substituted+LaFeO3+from+near+edge+x-ray+absorption+fine+structure+experiments+and+first-principles+simulations.jpg/d80c7ca2-4da6-4a26-8e60-dcb80bb5f107?t=1604999514000)
I. Timrov, P. Agrawal, X. Zhang, S. Erat, R. Liu, A. Braun, M. Cococcioni, M. Calandra, N. Marzari, D. Passerone
Phys. Rev. Res. 2(3), 033265 (2020). DOI: 10.1103/PhysRevResearch.2.033265
![https://carboquant.empa.ch/documents/55905/11364995/Atomic-resolution+differential+phase+contrast+STEM+on+ferroelectric+materials.jpg/3b613622-a63f-40d2-a5ec-a1eb63849036?t=1604996668000](https://carboquant.empa.ch/documents/55905/11364995/Atomic-resolution+differential+phase+contrast+STEM+on+ferroelectric+materials.jpg/3b613622-a63f-40d2-a5ec-a1eb63849036?t=1604996668000)
Atomic-resolution differential phase contrast STEM on ferroelectric materials: a mean-field approach
M. Campanini, K. Eimre, M. Bon, C. A. Pignedoli, M. D. Rossell, R. Erni
Phys. Rev. B 101(18), 184116 (2020). DOI: 10.1103/PhysRevB.101.184116
![https://carboquant.empa.ch/documents/55905/11364995/Atomic+structure+and+electronic+properties+of+planar+defects+in+SrFeO3%E2%88%92%CE%B4+thin+films.jpg/fa9b7d6c-f6ac-4e97-8242-8321f1e76b16?t=1604995219000](https://carboquant.empa.ch/documents/55905/11364995/Atomic+structure+and+electronic+properties+of+planar+defects+in+SrFeO3%E2%88%92%CE%B4+thin+films.jpg/fa9b7d6c-f6ac-4e97-8242-8321f1e76b16?t=1604995219000)
Atomic structure and electronic properties of planar defects in SrFeO3-δ thin films
M.D. Rossell, P. Agrawal, M. Campanini, D. Passerone, R. Erni
Phys. Rev. Mater. 4, 075001 (2020). DOI: 10.1103/PhysRevMaterials.4.075001
![https://carboquant.empa.ch/documents/55905/11364995/On%E2%80%90surface+Synthesis+of+a+Chiral+Graphene+Nanoribbon+with+Mixed+Edge+Structure.jpg/c82ff843-4962-45c8-a195-6d97522eb226?t=1603108576000](https://carboquant.empa.ch/documents/55905/11364995/On%E2%80%90surface+Synthesis+of+a+Chiral+Graphene+Nanoribbon+with+Mixed+Edge+Structure.jpg/c82ff843-4962-45c8-a195-6d97522eb226?t=1603108576000)
On‐surface Synthesis of a Chiral Graphene Nanoribbon with Mixed Edge Structure
A. Keerthi, C. Sánchez-Sánchez, O. Deniz, P. Ruffieux, D. Schollmeyer, X. Feng, A. Narita, R. Fasel, K. Müllen
Chem. Asian J. 15, 3807–3811 (2020). DOI:10.1002/asia.202001008
![https://carboquant.empa.ch/documents/55905/11364995/Inducing+Open-shell+Character.jpg/007e8b2a-7d04-4019-8deb-81cc247da8f2?t=1604644529000](https://carboquant.empa.ch/documents/55905/11364995/Inducing+Open-shell+Character.jpg/007e8b2a-7d04-4019-8deb-81cc247da8f2?t=1604644529000)
Inducing Open-shell Character in Porphyrins through Surface-assisted Phenalenyl π-Extension
Q. Sun, L. Mateo, R. Robles, P. Ruffieux, N. Lorente, G. Bottari, T. Torres, R. Fasel
J. Am. Chem. Soc. 142, 18109 - 18117 (2020). DOI: 10.1021/jacs.0c07781
![https://carboquant.empa.ch/documents/55905/11364995/Materials+Cloud.jpg/6749b2e0-6347-4790-a500-1546b91de778?t=1600345468000](https://carboquant.empa.ch/documents/55905/11364995/Materials+Cloud.jpg/6749b2e0-6347-4790-a500-1546b91de778?t=1600345468000)
Materials Cloud, a platform for open computational science
L. Talirz, S. Kumbhar, E. Passaro, A. V. Yakutovich, V. Granata, F. Gargiulo, M. Borelli, M. Uhrin, S. P. Huber, S. Zoupanos, C. S. Adorf, C. Welzel Andersen, O. Schütt, C. A. Pignedoli, D. Passerone, J. VandeVondele, T. C. Schulthess, B. Smit, G. Pizzi, N. Marzari
Sci. Data 7, 299 (2020). DOI: 10.1038/s41597-020-00637-5
![https://carboquant.empa.ch/documents/55905/11364995/On-Surface+Synthesis+of+Non-Benzenoid+Nanographenes+by+Oxidative+Ring-Closure+and+Ring-Rearrangement+Reactions.jpg/36f6c426-e92f-4a69-91f1-4ab2132155d4?t=1600070047000](https://carboquant.empa.ch/documents/55905/11364995/On-Surface+Synthesis+of+Non-Benzenoid+Nanographenes+by+Oxidative+Ring-Closure+and+Ring-Rearrangement+Reactions.jpg/36f6c426-e92f-4a69-91f1-4ab2132155d4?t=1600070047000)
T. G. Lohr, J.I. Urgel, K. Eimre, J. Liu, M. Di Giovannantonio, S. Mishra, R. Berger, P. Ruffieux, C. A. Pignedoli, R. Fasel, X. Feng
J. Am. Chem. Soc. 142, 31, 13565 – 13572 (2020). DOI: 10.1021/jacs.0c05668
![https://carboquant.empa.ch/documents/55905/11364995/Coupled+Spin+States+in+Armchair+Graphene+Nanoribbons.png/229481a8-2e7c-46a0-a923-7821fc919e43?t=1597068812000](https://carboquant.empa.ch/documents/55905/11364995/Coupled+Spin+States+in+Armchair+Graphene+Nanoribbons.png/229481a8-2e7c-46a0-a923-7821fc919e43?t=1597068812000)
Coupled Spin States in Armchair Graphene Nanoribbons with Asymmetric Zigzag Edge Extensions
Q. Sun, X. Yao, O. Gröning, K. Eimre, P.A. Pignedoli, K. Müllen, A. Narita, R. Fasel, P. Ruffieux
Nano Lett. 9, 6429 – 6436 (2020). DOI: 10.1021/acs.nanolett.0c02077
![https://carboquant.empa.ch/documents/55905/11364995/On-Surface+Synthesis+of+Oligo%28indenoindene%29.jpg/288e4ac7-f591-463b-be2f-6a2e33bf2a7a?t=1595013041000](https://carboquant.empa.ch/documents/55905/11364995/On-Surface+Synthesis+of+Oligo%28indenoindene%29.jpg/288e4ac7-f591-463b-be2f-6a2e33bf2a7a?t=1595013041000)
On-Surface Synthesis of Oligo(indenoindene)
M. Di Giovannantonio, Q. Chen, J. I. Urgel, P. Ruffieux, C. A. Pignedoli, K. Müllen, A. Narita, R. Fasel
J. Am. Chem. Soc. 142, 30, 12925 – 12929 (2020). DOI: 10.1021/jacs.0c05701
![https://carboquant.empa.ch/documents/55905/11364995/Large+Cavity+Coronoids.gif/5d13ff5b-16ba-4158-aadb-358f01d93ce6?t=1595013134000](https://carboquant.empa.ch/documents/55905/11364995/Large+Cavity+Coronoids.gif/5d13ff5b-16ba-4158-aadb-358f01d93ce6?t=1595013134000)
Large-cavity coronoids with different inner and outer edge structures
M. Di Giovannantonio, X. Yao, K. Eimre, J. I. Urgel, P. Ruffieux, C. A. Pignedoli, K. Müllen, R. Fasel, and A. Narita
J. Am. Chem. Soc. 142, 28, 12046 – 12050 (2020). DOI: 10.1021/jacs.0c05268
![https://carboquant.empa.ch/documents/55905/11364995/Handedness-dependent+quasiparticle+interference+in+the+two+enantiomers+of+the+topological+chiral+semimetal+PdGa.jpg/9b68b823-d00e-4b46-965b-9bde93424a33?t=1594730632000](https://carboquant.empa.ch/documents/55905/11364995/Handedness-dependent+quasiparticle+interference+in+the+two+enantiomers+of+the+topological+chiral+semimetal+PdGa.jpg/9b68b823-d00e-4b46-965b-9bde93424a33?t=1594730632000)
P. Sessi, F.-R. Fan, F. Küster, K. Manna, N. B. M. Schröter, J.-R. Ji, S. Stolz, J. A. Krieger, D. Pei, T. K. Kim, P. Dudin, C. Cacho, R. Widmer, H. Borrmann, W. Shi, K. Chang, Y. Sun, C. Felser & S. S. P. Parkin
Nat. Commun. 11,3507 (2020). DOI: 10.1038/s41467-020-17261-x
![https://carboquant.empa.ch/documents/55905/11364995/Observation+and+control+of+maximal+Chern+numbers+in+a+chiral+topological+semimetal.jpg/6fe06177-f965-4eda-b205-e6744aff1af4?t=1594376038000](https://carboquant.empa.ch/documents/55905/11364995/Observation+and+control+of+maximal+Chern+numbers+in+a+chiral+topological+semimetal.jpg/6fe06177-f965-4eda-b205-e6744aff1af4?t=1594376038000)
Observation and control of maximal Chern numbers in a chiral topological semimetal
N. B. M. Schröter, S. Stolz, K. Mnna, F. de Juan, M. G. Vergniory, J. A. Krieger, D. Pei, T. Schmitt, P. Dudin, T. K. Kim, C. Cacho, B. Bradlyn, H. Borrmann, M. Schmidt, R. Widmer, V. N. Strocov, C. Felser
Science 36 (6500), 179 - 183 (2020). DOI: 10.1126/science.aaz3480
![https://carboquant.empa.ch/documents/55905/11364995/Reaction+Pathway+towards+7-Atom-Wide+Armchair+Graphene+Nanoribbon+Formation+and+Identification+of+Intermediate+Species+on+Au%28111%29.jpg/38ce183e-2bb3-476e-8739-8fa19441aff7?t=1594124892000](https://carboquant.empa.ch/documents/55905/11364995/Reaction+Pathway+towards+7-Atom-Wide+Armchair+Graphene+Nanoribbon+Formation+and+Identification+of+Intermediate+Species+on+Au%28111%29.jpg/38ce183e-2bb3-476e-8739-8fa19441aff7?t=1594124892000)
S. Thussing, S. Flade, K. Eimre, C. A. Pignedoli, R. Fasel, and P. Jakob
J. Phys. Chem. C 124, 29, 16009 - 16018 (2020). DOI: 10.1021/acs.jpcc.0c04596
![https://carboquant.empa.ch/documents/55905/11364995/Near-enantiopure.jpg/5c8443d8-fd74-4094-b19a-1600a5c0b902?t=1593675364000](https://carboquant.empa.ch/documents/55905/11364995/Near-enantiopure.jpg/5c8443d8-fd74-4094-b19a-1600a5c0b902?t=1593675364000)
Near‐enantiopure trimerization of 9‐Ethynylphenanthrene on a chiral metal surface
S. Stolz, A. V. Yakutovich, J. Prinz, T. Dienel, C. A. Pignedoli, H. Brune, O. Gröning, R. Widmer
Angew. Chem. Int. Ed. 59, 18179 - 18183 (2020). DOI: 10.1002/anie.202006844
![https://carboquant.empa.ch/documents/55905/11364995/Diradical.jpg/f7dab1cd-54c9-46e3-b91a-87581dd30fc7?t=1593675268000](https://carboquant.empa.ch/documents/55905/11364995/Diradical.jpg/f7dab1cd-54c9-46e3-b91a-87581dd30fc7?t=1593675268000)
Diradical organic one‐dimensional polymers synthesized on a metallic surface
A.Sánchez-Grande, J. I. Urgel, A. Cahlík, J. Santos, S. Edalatmanesh, E. Rodríguez-Sánchez, K. Lauwaet, P. Mutombo, D. Nachtigallová, R. Nieman, H. Lischka, B. de la Torre, R. Miranda, O. Gröning, N. Martín, P. Jelínek, and D. Écija
Angew. Chem. Int. Ed. 59, 17594 - 17599 (2020). DOI: 10.1002/anie.202006276
![https://carboquant.empa.ch/documents/55905/11364995/Investigating+molecular+orbitals+with+submolecular+precision+on+pristine+sites+and+single+atomic+vacancies+of+monolayer+h-BN.jpg/120999bf-4362-4753-beca-730755b2a5b5?t=1593001100000](https://carboquant.empa.ch/documents/55905/11364995/Investigating+molecular+orbitals+with+submolecular+precision+on+pristine+sites+and+single+atomic+vacancies+of+monolayer+h-BN.jpg/120999bf-4362-4753-beca-730755b2a5b5?t=1593001100000)
L. Liu, T. Dienel, G. Günzburger, T. Zhang, Z. Huang, C. Wang, R. Widmer, W. Ji, Y. Wang, O. Gröning
Nano Res. 13, 2233 - 2238 (2020). DOI: 10.1007/s12274-020-2842-5
![https://carboquant.empa.ch/documents/55905/11364995/Molecular+motor+crossing+the+frontier+of+classical+to+quantum+tunneling+motion.jpg/9896bf9e-0bb7-4b92-ba11-aeae966bd97b?t=1592471500000](https://carboquant.empa.ch/documents/55905/11364995/Molecular+motor+crossing+the+frontier+of+classical+to+quantum+tunneling+motion.jpg/9896bf9e-0bb7-4b92-ba11-aeae966bd97b?t=1592471500000)
Molecular motor crossing the frontier of classical to quantum tunneling motion
S. Stolz, O. Gröning, J. Prinz, H. Brune, and R. Widmer
PNAS 117 (26), 14838 - 14842 (2020). DOI: 10.1073/pnas.1918654117
![https://carboquant.empa.ch/documents/55905/11364995/Atomistic+Posistioning.png/87c4d256-5d17-4b4f-935c-441bbabceade?t=1592208937000](https://carboquant.empa.ch/documents/55905/11364995/Atomistic+Posistioning.png/87c4d256-5d17-4b4f-935c-441bbabceade?t=1592208937000)
Atomistic Positioning of Defects in Helium Ion Treated Single-Layer MoS2
E. Mitterreiter, B. Schuler, K. A. Cochrane, U. Wurstbauer, A. Weber-Bargioni, C. Kastl, and A. W. Holleitner
Nano Lett. 20, 4437 - 4444 (2020). DOI: 10.1021/acs.nanolett.0c01222
![https://carboquant.empa.ch/documents/55905/11364995/Quinoid.png/ade31754-26bd-4c4b-a00b-153b96925cf8?t=1591956999000](https://carboquant.empa.ch/documents/55905/11364995/Quinoid.png/ade31754-26bd-4c4b-a00b-153b96925cf8?t=1591956999000)
Resolving Quinoid Structure in Poly(para-phenylene) Chains
B. Yuan, C. Li, Y. Zhao, O. Gröning, X. Zhou, P. Zhang, D. Guan, Y. Li, H. Zheng, C. Liu, Y. Mai, P. Liu, W. Ji, J. Jia, and S. Wang
J. Am. Chem. Soc. 142, 22, 10034 - 10041 (2020). DOI: 10.1021/jacs.0c01930
![https://carboquant.empa.ch/documents/55905/11364995/Superheptazethrene.jpg/31313032-ead7-4fa2-a7d4-8d85f72ed647?t=1590758623000](https://carboquant.empa.ch/documents/55905/11364995/Superheptazethrene.jpg/31313032-ead7-4fa2-a7d4-8d85f72ed647?t=1590758623000)
On-surface synthesis of super-heptazethrene
S. Mishra, J. Melidonie, K. Eimre, S. Obermann, O. Gröning, C.A. Pignedoli, P. Ruffieux, X. Feng, R. Fasel
Chem. Commun. 56, 7467 - 7470 (2020). DOI: 10.1039/D0CC02513E
![https://carboquant.empa.ch/documents/55905/11364995/On-Surface+Synthesis+of+Unsaturated+Carbon+Nanostructures+with+Regularly+Fused+Pentagon-Heptagon+Pairs.png/a1575467-f36c-401f-ad21-701dc3333da8?t=1590141479000](https://carboquant.empa.ch/documents/55905/11364995/On-Surface+Synthesis+of+Unsaturated+Carbon+Nanostructures+with+Regularly+Fused+Pentagon-Heptagon+Pairs.png/a1575467-f36c-401f-ad21-701dc3333da8?t=1590141479000)
I. Cheng-Yi Hou, Q. Sun, K. Eimre, M. Di Giovannantonio, J. I. Urgel, P. Ruffieux, A. Narita, R. Fasel, K. Müllen
J. Am. Chem. Soc. 142, 10291 - 10296 (2020), DOI: 10.1021/jacs.0c03635
![https://carboquant.empa.ch/documents/55905/11364995/On-surface+synthesis+of+cumulene-like+polymers+via+two-step.png/87029b8d-dcee-432e-b486-dda686ee3039?t=1588597769000](https://carboquant.empa.ch/documents/55905/11364995/On-surface+synthesis+of+cumulene-like+polymers+via+two-step.png/87029b8d-dcee-432e-b486-dda686ee3039?t=1588597769000)
J. I. Urgel, M. Di Giovannantonio, K. Eimre, T. G. Lohr, J. Liu, S. Mishra, Q. Sun, A. Kinikar, R. Widmer, S. Stolz, M. Bommert, R. Berger, P. Ruffieux, C. A. Pignedoli, K. Müllen, X. Feng, R. Fasel
Angew. Chem. Int. Ed. 59, 13281 - 13287 (2020). DOI: 10.1002/anie.202001939
![https://carboquant.empa.ch/documents/55905/11364995/Reversible+dehalogenation+in+on-surface+aryl-aryl+coupling.jpg/6e660b40-84cd-4438-b9fd-8dad47792904?t=1587987987000](https://carboquant.empa.ch/documents/55905/11364995/Reversible+dehalogenation+in+on-surface+aryl-aryl+coupling.jpg/6e660b40-84cd-4438-b9fd-8dad47792904?t=1587987987000)
Reversible dehalogenation in on-surface aryl-aryl coupling
S. Stolz, M. Di Giovannantonio, J.I. Urgel, Q. Sun, A. Kinikar, G. Borin Barin, M. Bommert, R. Fasel, R. Widmer
Angew. Chem. Int. Ed. 59, 14106 - 14110 (2020). DOI: 10.1002/anie.202005443
![https://carboquant.empa.ch/documents/55905/11364995/Tailoring+topological+order+and+%CF%80-conjugation+to+engineer+quasi-metallic+polymers.jpg/90463edf-4980-41d3-bbf0-66a6e75189d9?t=1587559239000](https://carboquant.empa.ch/documents/55905/11364995/Tailoring+topological+order+and+%CF%80-conjugation+to+engineer+quasi-metallic+polymers.jpg/90463edf-4980-41d3-bbf0-66a6e75189d9?t=1587559239000)
Tailoring topological order and π-conjugation to engineer quasi-metallic polymers
B. Cirera, A. Sánchez-Grande, B. de la Torre, J. Santos, S. Edalatmanesh, E. Rodríguez-Sánchez, K. Lauwaet, B. Mallada, R. Zbořil, R. Miranda, O. Gröning, P. Jelínek, N. Martín, D. Ecija
Nat. Nanotechnol. 15, 437 - 443 (2020). DOI:10.1038/s41565-020-0668-7
![https://carboquant.empa.ch/documents/55905/11364995/Collective+All%E2%80%90Carbon+Magnetism+in+Triangulene+Dimers.png/79cd45f0-af5b-46ea-a16b-9a2684f53d9f?t=1587130488000](https://carboquant.empa.ch/documents/55905/11364995/Collective+All%E2%80%90Carbon+Magnetism+in+Triangulene+Dimers.png/79cd45f0-af5b-46ea-a16b-9a2684f53d9f?t=1587130488000)
Collective All‐Carbon Magnetism in Triangulene Dimers
S. Mishra, D. Beyer, K. Eimre, R. Ortiz, J. Fernández-Rossier, R. Berger, O. Gröning, C. Pignedoli, R. Fasel, X. Feng, P. Ruffieux
Angew. Chem. Int. Ed. 59, 12041 - 12047 (2020). DOI: 10.1002/anie.202002687
![https://carboquant.empa.ch/documents/55905/11364995/Controlled+Quantum+Dot+Formation+in+Atomically+Engineered+Graphene+Nanoribbon+Field-Effect+Transistors.jpg/ece7d45a-eadc-477a-b48d-22093ce3d8a7?t=1586333535000](https://carboquant.empa.ch/documents/55905/11364995/Controlled+Quantum+Dot+Formation+in+Atomically+Engineered+Graphene+Nanoribbon+Field-Effect+Transistors.jpg/ece7d45a-eadc-477a-b48d-22093ce3d8a7?t=1586333535000)
M. El Abbassi, M. L. Perrin, G. Borin Barin, S. Sangtarash, J. Overbeck, O. Braun, C. J. Labert, Q. Sun, T. Prechtl, A. Narita, K. Müllen, P. Ruffieux, H. Sadeghi, R. Fasel, M. Calame
ACS Nano 14, 5754 - 5762 (2020). DOI: 10.1021/acsnano.0c00604
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