Nanoelectronics – theory and simulation


portrait Thomas Frederiksen
Ikerbasque Research Professor

Donostia International Physics Center
Paseo Manuel de Lardizabal, 4
E-20018 Donostia-San Sebastián, Spain
Tel.: +34 943 018 291    Fax: +34 943 015 600
email: thomas_frederiksen AT

Online profiles: Research lines:

Research highlights and news

14 January 2019 – Research paper published in Nature Communications

Single spin localization and manipulation in graphene open-shell nanostructures
J. Li, S. Sanz, M. Corso, D. J. Choi, D. Peña, T. Frederiksen, and J. I. Pascual
Nat. Commun. 10, 200 (2019)

22 February 2018 – Inelastica moved to GitHub

The Inelastica project was moved from Sourceforge to GitHub. The code development will continue at the new repository

20 February 2018 – Summer internships at the DIPC

We repeat the DIPC internships for the summer of 2018 and invite university students to select and apply for a research project at

27 January 2018 – DIPC colloquia

The inaugural DIPC colloquium by Prof. Cirac gets a mention in the local newspaper El Diario Vasco: Los DIPC Colloquia se estrenan con una charla sobre el área de la óptica cuántica.

22 January 2018 – DIPC colloquia

Happy to announce the inauguration of the DIPC colloquia on January 25 by Prof. Ignacio Cirac.

8 February 2017 – Summer internships at the DIPC

We repeat the DIPC internships for the summer of 2017 and invite university students to select and apply for a research project at

1 January 2017 – Section Editor of JPCM

I was appointed Section Editor of Nanostructures and nanoelectronics in Journal of Physics: Condensed Matter.

24 July 2016 – Research mentioned in the news

Atomo bat 'zanpatzen' denean
The local newspaper Berria brings an article, Atomo bat 'zanpatzen' denean, about our recent Nat. Chem. publication. [ PDF ]

5 July 2016 – Research mentioned in the news

Un interruptor a nanoescala
The local newspaper Diario Vasco brings an article, Un interruptor a nanoescala, about our recent Nat. Chem. publication. [ PDF ]

4 July 2016 – Research paper published in Nature Chemistry

Force-induced tautomerization in a single molecule
by J. N. Ladenthin, T. Frederiksen, M. Persson, J. C. Sharp, S. Gawinkowski, J. Waluk, and T. Kumagai
Nat. Chem. (2016)

Heat transfer, electrical potential and light energy are common ways to activate chemical reactions. Applied force is another way, but dedicated studies for such a mechanical activation are limited, and this activation is poorly understood at the single-molecule level. Here, we report force-induced tautomerization in a single porphycene molecule on a Cu(110) surface at 5 K, which is studied by scanning probe microscopy and density functional theory calculations. Force spectroscopy quantifies the force needed to trigger tautomerization with submolecular spatial resolution. The calculations show how the reaction pathway and barrier of tautomerization are modified in the presence of a copper tip and reveal the atomistic origin of the process. Moreover, we demonstrate that a chemically inert tip whose apex is terminated by a xenon atom cannot induce the reaction because of a weak interaction with porphycene and a strong relaxation of xenon on the tip as contact to the molecule is formed.

2 May 2016 – Opening of PhD position – IDEX-DIPC

We announce the opening of a PhD position in theoretical physics on the topic of Dynamical aspects of quantum transport in nanoelectronics, shared between the Theory group of Laboratoire Ondes et Matière d'Aquitaine (LOMA) from Bordeaux University and French CNRS, and the Theory and Simulation group of Nanoelectronics at the DIPC. The application deadline is 10 June 2016.

For more information please consult the announcement posted at

16 March 2016 – Student internships available at the DIPC

If you are interested in a paid internship in Donostia-San Sebastián during your university studies and want to know the world of research, we have a number of exciting projects in nanoscience, physics and chemistry at the DIPC that may interest you. Check out

22 February 2016 – Towards Reality in Modelling of Molecular Electronics (TRMME)

We are organizing the international workshop Towards Reality in Modelling of Molecular Electronics (TRMME) that will take place in San Sebastián, Spain, on June 13-17, 2016.

9 January 2015 – Journal of Physics: Condensed Matter

I joined the Advisory Board of Journal of Physics: Condensed Matter, covering the whole of condensed matter physics including soft condensed matter and nanostructures with experimental, theoretical and computational studies. Looking forward to help shaping the strategy of this high quality journal. Check out also the new physics blog JPhys+ from IOP Publishing.

Archive (Research highlights and news)