Dr. Carlo Pignedoli

Deputy Group Leader Atomistic Simulations

Carlo Pignedoli received his PhD in Physics in 2001 from the University of Modena (Italy) and joined Empa, the Swiss Federal Laboratories for Materials Science and Technology after post-doctoral research fellowships at the University of Modena (Italy) and at the IBM Zurich Research Laboratory (Switzerland).
He is an expert in the simulation of the electronic and structural properties of bulk semiconductors and interfaces, in the characterization of the atomistic mechanisms for chemical reactions at surfaces by means of ab initio methods based on density functional theory (DFT), force fields and Monte Carlo techniques. Furthermore, Dr. Pignedoli specializes in the examination of electronic and magnetic properties in nanographenes, utilizing DFT-hybrid and multireference approaches. His atomistic simulations are conducted in close collaboration with experimental researchers, an approach which has catalyzed significant advancements in his investigative work. Notably, this collaborative synergy has led to pivotal developments in the study of high-dielectric constant materials and the understanding and tuning of electronic and magnetic properties in carbon-based low-dimensional nanomaterials.

Carlo Pignedoli is currently Senior Scientist and Deputy Group Leader of the Atomistic Simulations Group of the nanotech@surfaces Laboratory.

His professional interests are mainly focusing on atomistic simulations utilizing ab initio and force field methods, development of automated protocols for high-throughput computations and investigation of electronic and magnetic properties of both bulk and low-dimensional materials, with a particular focus on the physics and chemistry “at the surface”.

Fields of interest

Atomistic simulations by means of ab initio and force field methods; Automated procedures for high throughput calculations; Electronic properties of bulk and low dimensional materials with focus on surface physics and chemistry

Selected publications

C. Zhao, Q. Huang, L. Valenta, K. Eimre, L. Yang, A.V. Yakutovich, W. Xu, J. Ma, X. Feng, M. Juríček, R. Fasel, P. Ruffieux, C.A. Pignedoli, Tailoring Magnetism of Graphene Nanoflakes via Tip-Controlled Dehydrogenation, Phys. Rev. Lett. 132, 046201 (2024). DOI: 10.1103/PhysRevLett.132.046201

A. Kinikar, M. Di Giovannantonio, J.I. Urgel, K. Eimre, Z. Qiu, Y. Gu, E. Jin, A. Narita, X.-Y. Wang, K. Müllen, P. Ruffieux, C.A. Pignedoli, R. Fasel, On-surface polyarylene synthesis by cycloaromatization of isopropyl substituents, Nat. Synth. 1, 289–296 (2022). DOI: 10.1038/s44160-022-00032-5

K. Eimre, J.I. Urgel, H. Hayashi, M. Di Giovannantonio, P. Ruffieux, S. Sato, S. Otomo, Y.S. Chan, N. Aratani, D. Passerone, O. Gröning, H. Yamada, R. Fasel, C.A. Pignedoli, On-surface synthesis and characterization of nitrogen-substituted undecacenes, Nat. Commun. 13, 511 (2022). DOI: 10.1038/s41467-022-27961-1

S. Mishra, G. Catarina, F. Wu, R. Ortiz, D. Jacob, K. Eimre, J. Ma, C. A. Pignedoli, X. Feng, P. Ruffieux, J. Fernández-Rossier, and R. Fasel, Observation of fractional edge excitations in nanographene spin chains, Nature 598 (7880), 287-292 (2021). DOI: 10.1038/s41586-021-03842-3

P. Gasparotto, M. Fischer, D. Scopece, M. O. Liedke, M. Butterling, A. Wagner, O. Yildirim, M. Trant, D. Passerone, H. J. Hug, and C. A. Pignedoli, Mapping the Structure of Oxygen-Doped Wurtzite Aluminum Nitride Coatings from Ab Initio Random Structure Search and Experiments, ACS Appl. Mater. Interfaces 13 (4), 5762–5771 (2021). DOI: 10.1021/acsami.0c19270

A. V. Yakutovich, K. Eimre, O. Schütt, L. Talirz, C. S. Adorf, C.W. Andersen, E. Ditler, D. Du, D. Passerone, B. Smit, N. Marzari, G. Pizzi, C. A. Pignedoli, AiiDAlab - an ecosystem for developing, executing, and sharing scientifc workflows, Comput. Mater. Sci 188 (2021). DOI: 10.1016/j.commatsci.2020.110165

J. Wilhelm, D. Golze, L. Talirz, J. Hutter, C. A. Pignedoli, Toward GW Calculations on Thousands of Atoms, J. Phys. Chem. Lett.  9, 306–312 (2018); DOI:10.1021/acs.jpclett.7b02740


For a complete list of publications since 2008, please click here.

Dr. Carlo Pignedoli

Dr. Carlo Pignedoli
Deputy Group Leader Atomistic Simulations

Phone: +41 58 765 4206