Thomas Frederiksen

Ikerbasque Research Professor, DIPC - Donostia International Physics Center

Ikerbasque Research Professor at DIPC http://dipc.ehu.eus/frederiksen/

Research line:

Quantum transport theory and electronic structure methods. Theory and simulation of nanostructures and interfaces.

Fellows Gipuzkoa researcher (2008-2012).

PhD degree from the Technical University of Denmark (2007).

2024

Article / Bistability between π-diradical open-shell and closed-shell states in indeno[1,2-a]fluorene

Nature Chemistry

Mishra, S.; Vilas-Varela, M.; Lieske, L.A.; Ortiz, R.; Fatayer, S.; Rončević, I.; Albrecht, F.; Frederiksen, T.; Peña, D.; Gross, L.

Article / Impact of Single-Melamine Tautomerization on the Excitation of Molecular Vibrations in Inelastic Electron Tunneling Spectroscopy

Nano Letters

Alkorta, M.; Cizek, R.; Néel, N.; Frederiksen, T.; Kröger, J.

Article / Tuning the Spin Interaction in Nonplanar Organic Diradicals through Mechanical Manipulation

ACS Nano

Vegliante, A.; Fernández, S.; Ortiz, R.; Vilas-Varela, M.; Baum, T.Y.; Friedrich, N.; Romero-Lara, F.; Aguirre, A.; Vaxevani, K.; Wang, D.; Garcia Fernandez, C.; van der Zant, H.S.J.; Frederiksen, T.; Peña, D.; Pascual, J.I.

Article / Photohole-induced strong σ-π Scattering driven by out-of-plane phonons in graphene

Physical Review B

Hellsing, B.; Frederiksen, T.

2023

Article / Orbital-symmetry effects on magnetic exchange in open-shell nanographenes

Nature Communications

Du, Q.; Su, X.; Liu, Y.; Jiang, Y.; Li, C.; Yan, K.K.; Ortiz, R.; Frederiksen, T.; Wang, S.; Yu, P.

Article / Energy dissipation of a carbon monoxide molecule manipulated using a metallic tip on copper surfaces

Physical Review B

Okabayashi, N.; Frederiksen, T.; Liebig, A.; Giessibl, F.J.

Article / Dynamic Friction Unraveled by Observing an Unexpected Intermediate State in Controlled Molecular Manipulation

Physical Review Letters

Okabayashi, N.; Frederiksen, T.; Liebig, A.; Giessibl, F.J.

Article / Mach-Zehnder-like interferometry with graphene nanoribbon networks

Journal of Physics Condensed Matter

Sanz, S.; Papior, N.; Giedke, G.; Sánchez-Portal, D.; Brandbyge, M.; Frederiksen, T.

Article / Hyperfine interactions in open-shell planar sp2 -carbon nanostructures

Physical Review B

Sengupta, S.; Frederiksen, T.; Giedke, G.

Article / Magnetic frustration and fractionalization in oligo(indenoindenes)

Physical Review B

Ortiz, R.; Giedke, G.; Frederiksen, T.

Article / Detecting the spin-polarization of edge states in graphene nanoribbons

Nature Communications

Brede, J.; Merino-Díez, N.; Berdonces-Layunta, A.; Sanz, S.; Domínguez-Celorrio, A.; Lobo-Checa, J.; Vilas-Varela, M.; Peña, D.; Frederiksen, T.; Pascual, J.I.; de Oteyza, D.G.; Serrate, D.

Article / From Solution to Surface: Persistence of the Diradical Character of a Diindenoanthracene Derivative on a Metallic Substrate

Journal of Physical Chemistry Letters

Hieulle, J.; Garcia Fernandez, C.; Friedrich, N.; Vegliante, A.; Sanz, S.; Sánchez-Portal, D.; Haley, M.M.; Casado, J.; Frederiksen, T.; Pascual, J.I.

2022

Article / Spin-Polarizing Electron Beam Splitter from Crossed Graphene Nanoribbons

Physical Review Letters

Sanz, S.; Papior, N.; Giedke, G.; Sánchez-Portal, D.; Brandbyge, M.; Frederiksen, T.

Article / Magnetic Interactions Between Radical Pairs in Chiral Graphene Nanoribbons

Nano Letters

Wang, T.; Sanz, S.; Castro-Esteban, J.; Lawrence, J.; Berdonces-Layunta, A.; Mohammed, M.S.G.; Vilas-Varela, M.; Corso, M.; Peña, D.; Frederiksen, T.; de Oteyza, D.G.

Review / Carbon-based nanostructures as a versatile platform for tunable π-magnetism

Journal of Physics Condensed Matter

De Oteyza, D.G.; Frederiksen, T.

2021

Article / Photon-emission statistics induced by electron tunneling in plasmonic nanojunctions

Physical Review B

Avriller, R.; Schaeverbeke, Q.; Frederiksen, T.; Pistolesi, F.

Article / Topological phase transition in chiral graphene nanoribbons: from edge bands to end states

Nature Communications

Li, J.; Sanz, S.; Merino-Díez, N.; Vilas-Varela, M.; Garcia-Lekue, A.; Corso, M.; de Oteyza, D.G.; Frederiksen, T.; Peña, D.; Pascual, J.I.

Article / On-Surface Synthesis and Collective Spin Excitations of a Triangulene-Based Nanostar

Angewandte Chemie - International Edition

Hieulle, J.; Castro, S.; Friedrich, N.; Vegliante, A.; Lara, F.R.; Sanz, S.; Rey, D.; Corso, M.; Frederiksen, T.; Pascual, J.I.; Peña, D.

Note / Bimetallic electrodes boost molecular junctions

Nature Materials

Frederiksen, T.

2020

Article / Magnetism of Topological Boundary States Induced by Boron Substitution in Graphene Nanoribbons

Physical Review Letters

Friedrich, N.; Brandimarte, P.; Li, J.; Saito, S.; Yamaguchi, S.; Pozo, I.; Penã, D.; Frederiksen, T.; Garcia-Lekue, A.; Sánchez-Portal, D.; Pascual, J.I.

Article / Crossed graphene nanoribbons as beam splitters and mirrors for electron quantum optics

Physical Review B

Sanz, S.; Brandimarte, P.; Giedke, G.; Sánchez-Portal, D.; Frederiksen, T.

Article / Nanomechanics of a hydrogen molecule suspended between two equally charged tips

Physical Review B

Schattke, W.; Frederiksen, T.; Van Hove, M.A.; Muiño, R.D.

Article / Uncovering the Triplet Ground State of Triangular Graphene Nanoflakes Engineered with Atomic Precision on a Metal Surface

Physical Review Letters

Li, J.; Sanz, S.; Castro-Esteban, J.; Vilas-Varela, M.; Friedrich, N.; Frederiksen, T.; Peña, D.; Pascual, J.I.

Article / Rotation of Ethoxy and Ethyl Moieties on a Molecular Platform on Au(111)

ACS Nano

Jasper-Toennies, T.; Gruber, M.; Johannsen, S.; Frederiksen, T.; Garcia-Lekue, A.; Jak, T.; Roehricht, F.; Herges, R.; Berndt, R.

2019

Article / Single-Photon Emission Mediated by Single-Electron Tunneling in Plasmonic Nanojunctions

Physical Review Letters

Schaeverbeke, Q.; Avriller, R.; Frederiksen, T.; Pistolesi, F.

Article / Electronic transport in planar atomic-scale structures measured by two-probe scanning tunneling spectroscopy

Nature Communications

Kolmer, M.; Brandimarte, P.; Lis, J.; Zuzak, R.; Godlewski, S.; Kawai, H.; Garcia-Lekue, A.; Lorente, N.; Frederiksen, T.; Joachim, C.; Sanchez-Portal, D.; Szymonski, M.

Article / Single spin localization and manipulation in graphene open-shell nanostructures

Nature Communications

Li, J.; Sanz, S.; Corso, M.; Choi, D.J.; Peña, D.; Frederiksen, T.; Pascual, J.I.

Article / Conductance channels of a platform molecule on Au(111) probed with shot noise

Physical Review B

Mohr, M.; Jasper-Toennies, T.; Weismann, A.; Frederiksen, T.; Garcia-Lekue, A.; Ulrich, S.; Herges, R.; Berndt, R.

Article / Electron Transport in Nanoporous Graphene: Probing the Talbot Effect

Nano Letters

Calogero, G.; Papior, N.R.; Kretz, B.; Garcia-Lekue, A.; Frederiksen, T.; Brandbyge, M.

Article / High-conductance contacts to functionalized molecular platforms physisorbed on Au(1 1 1)

Journal of Physics Condensed Matter

Jasper-Tönnies, T.; Garcia-Lekue, A.; Frederiksen, T.; Ulrich, S.; Herges, R.; Berndt, R.

2018

Article / Effect of adsorbates on single-molecule junction conductance

Surface Science

Okuyama, H.; So, H.; Hatta, S.; Frederiksen, T.; Aruga, T.

Article / Phonon-induced linewidths of graphene electronic states

Physical Review B

Hellsing, B.; Frederiksen, T.; Mazzola, F.; Balasubramanian, T.; Wells, J.W.

Article / Magnetic-State Controlled Molecular Vibrational Dynamics at Buried Molecular-Metal Interfaces

Journal of Physical Chemistry C

Martinez, I.; Cascales, J.P.; Gonzalez-Ruano, C.; Hong, J.Y.; Hung, C.F.; Lin, M.T.; Frederiksen, T.; Aliev, F.G.

Review / Inelastic electron tunneling spectroscopy by STM of phonons at solid surfaces and interfaces

Progress in Surface Science

Minamitani, E.; Takagi, N.; Arafune, R.; Frederiksen, T.; Komeda, T.; Ueba, H.; Watanabe, S.

2017

Article / Submolecular Resolution by Variation of the Inelastic Electron Tunneling Spectroscopy Amplitude and its Relation to the AFM/STM Signal

Physical Review Letters

De La Torre, B.; Švec, M.; Foti, G.; Krejčí, O.; Hapala, P.; Garcia-Lekue, A.; Frederiksen, T.; Zbořil, R.; Arnau, A.; Vázquez, H.; Jelínek, P.

Article / Atomic-scale characterization of the interfacial phonon in graphene/SiC

Physical Review B

Minamitani, E.; Arafune, R.; Frederiksen, T.; Suzuki, T.; Shahed, S.M.F.; Kobayashi, T.; Endo, N.; Fukidome, H.; Watanabe, S.; Komeda, T.

Article / Conductance of a Freestanding Conjugated Molecular Wire

Physical Review Letters

Jasper-Tönnies, T.; Garcia-Lekue, A.; Frederiksen, T.; Ulrich, S.; Herges, R.; Berndt, R.

Article / A tunable electronic beam splitter realized with crossed graphene nanoribbons

Journal of Chemical Physics

Brandimarte, P.; Engelund, M.; Papior, N.; Garcia-Lekue, A.; Frederiksen, T.; Sánchez-Portal, D.

Article / Improvements on non-equilibrium and transport Green function techniques: The next-generation TRANSIESTA

Computer Physics Communications

Papior, N.; Lorente, N.; Frederiksen, T.; García, A.; Brandbyge, M.

Article / Strong electron-phonon coupling in the σ band of graphene

Physical Review B

Mazzola, F.; Frederiksen, T.; Balasubramanian, T.; Hofmann, P.; Hellsing, B.; Wells, J.W.

2016

Article / Force-induced tautomerization in a single molecule

Nature Chemistry

Ladenthin, J.N.; Frederiksen, T.; Persson, M.; Sharp, J.C.; Gawinkowski, S.; Waluk, J.; Kumagai, T.

Article / Search for a metallic dangling-bond wire on n-doped H-passivated semiconductor surfaces

Journal of Physical Chemistry C

Engelund, M.; Papior, N.; Brandimarte, P.; Frederiksen, T.; Garcia-Lekue, A.; Sánchez-Portal, D.

Article / Role of valence states of adsorbates in inelastic electron tunneling spectroscopy: A study of nitric oxide on Cu(110) and Cu(001)

Physical Review B

Shiotari, A.; Okuyama, H.; Hatta, S.; Aruga, T.; Alducin, M.; Frederiksen, T.

Article / The butterfly-a well-defined constant-current topography pattern on Si(001):H and Ge(001):H resulting from current-induced defect fluctuations

Physical Chemistry Chemical Physics

Engelund, M.; Godlewski, S.; Kolmer, M.; Zuzak, R.; Such, B.; Frederiksen, T.; Szymonski, M.; Sánchez-Portal, D.

2015

Chapter / Handbook of single-molecule electronics

K. Moth-Poulsen

T. Frederiksen

Article / Tunneling spectroscopy of close-spaced dangling-bond pairs in Si(001):H

Scientific Reports

Engelund, M.; Zuzak, R.; Godlewski, S.; Kolmer, M.; Frederiksen, T.; García-Lekue, A.; Sánchez-Portal, D.; Szymonski, M.

Article / Controlling single-molecule junction conductance by molecular interactions

Scientific Reports

Kitaguchi, Y.; Habuka, S.; Okuyama, H.; Hatta, S.; Aruga, T.; Frederiksen, T.; Paulsson, M.; Ueba, H.

Article / Identification of pristine and defective graphene nanoribbons by phonon signatures in the electron transport characteristics

Physical Review B - Condensed Matter and Materials Physics

Christensen, R.B.; Frederiksen, T.; Brandbyge, M.

Article / On the mechanical and electronic properties of thiolated gold nanocrystals

Nanoscale

Smaali, K.; Desbief, S.; Foti, G.; Frederiksen, T.; Sanchez-Portal, D.; Arnau, A.; Nys, J.P.; Leclère, P.; Vuillaume, D.; Clément, N.

Article / Role of k -point sampling in the supercell approach to inelastic electron tunneling spectroscopy simulations of molecular monolayers

Physical Review B - Condensed Matter and Materials Physics

Foti, G.; Sánchez-Portal, D.; Arnau, A.; Frederiksen, T.

Article / Controlled switching of single-molecule junctions by mechanical motion of a phenyl ring

Beilstein Journal of Nanotechnology

Kitaguchi, Y.; Habuka, S.; Okuyama, H.; Hatta, S.; Aruga, T.; Frederiksen, T.; Paulsson, M.; Ueba, H.

Review / Action spectroscopy for single-molecule reactions - Experiments and theory

Progress in Surface Science

Kim, Y.; Motobayashi, K.; Frederiksen, T.; Ueba, H.; Kawai, M.

2014

Article / Identifying highly conducting Au-C links through inelastic electron tunneling spectroscopy

Journal of Physical Chemistry C

Foti, G.; Vázquez, H.; Sánchez-Portal, D.; Arnau, A.; Frederiksen, T.

Article / Chemical control of electrical contact to sp <sup>2</sup> carbon atoms

Nature Communications

Frederiksen, T.; Foti, G.; Scheurer, F.; Speisser, V.; Schull, G.

Article / Efficient calculation of inelastic vibration signals in electron transport: Beyond the wide-band approximation

Physical Review B - Condensed Matter and Materials Physics

Lü, J.T.; Christensen, R.B.; Foti, G.; Frederiksen, T.; Gunst, T.; Brandbyge, M.

Article / Theory of action spectroscopy for single-molecule reactions induced by vibrational excitations with STM

Physical Review B - Condensed Matter and Materials Physics

Frederiksen, T.; Paulsson, M.; Ueba, H.

2013

Article / Interface dipole effects as a function of molecular tilt: Mechanical gating of electron tunneling through self-assembled monolayers?

Journal of Physical Chemistry C

Foti, G.; Sánchez-Portal, D.; Arnau, A.; Frederiksen, T.

2012

Article / Nonequilibrium electron-vibration coupling and conductance fluctuations in a C60 junction

Physical Review B - Condensed Matter and Materials Physics

Ulstrup, S.; Frederiksen, T.; Brandbyge, M.

Article / Charge transport in azobenzene-based single-molecule junctions

Physical Review Letters

Kim, Y.; Garcia-Lekue, A.; Sysoiev, D.; Frederiksen, T.; Groth, U.; Scheer, E.

Article / Inelastic shot noise characteristics of nanoscale junctions from first principles

Physical Review B - Condensed Matter and Materials Physics

Avriller, R.; Frederiksen, T.

Theory of light emission from current-driven plasmonic nanocavities

Université de Bordeaux & University of the Basque Country (UPV/EHU)

Andrés Filipe Bejarano Sanchez - In preparation

Pi-magnetism and quantum transport in graphene-based nanostructures

The University of the Basque Country (UPV/EHU)

Sofia Sanz Wuhl - Finished

Photon emission and quantum transport in nanoplasmonic cavities

Université de Bordeaux & University of the Basque Country (UPV/EHU)

Quentin Schaeverbeke - Finished

Elastic and inelastic electron transport through alkane-based molecular junctions

The University of the Basque Country (UPV/EHU)

Giuseppe Foti - Finished

2023

Ab-initio study of melamine on Cu(100): Inelastic electron tunneling spectroscopy and the impact of tautomerization (Manex Alkorta Lopetegi)

The University of the Basque Country (UPV/EHU)

2021

Emergence of magnetism in open-shell graphene nanostructures (Francisco Romero Lara)

The University of the Basque Country (UPV/EHU)

2020

Electron quantum transport in generic tight-binding models (Andres Bejarano)

The University of the Basque Country (UPV/EHU)

2017

Tight-Binding Approach to Ballistic Transport in Multi-terminal 2D Nanostructures (Sofia Sanz)

The University of the Basque Country (UPV/EHU)

2023

Sept. 18-20, 2023: Co-organizer of the SPRING International workshop on "Spin research in graphene nanostructures" (SPRING23) in Donostia-San Sebastian, Spain. Conference webpage https://spring23.dipc.org/.

2021

May 17-21, 2021 – virtual: Advanced School on Quantum Transport Using SIESTA, CECAM workshop hosted at the DIPC, Donostia-San Sebastian, Spain.

2019

Oct. 27-31, 2019: Co-organizer of the 704. WE-Heraeus Seminar: Exploring the limits of nanoscience with scanning probe methods, Bad Honnef, Germany.

Oct. 14-16, 2019: Co-organizer of CECAM workshop on "Electron-phonon coupling: Computational methods for electronic transport in nanostructures and in bulk materials", Lugano, Switzerland.

2017

Section editor of "Nanostructures and nanoelectronics" in Journal of Physics: Condensed Matter.

2016

Organizer of the DIPC-PAMS workshop "Towards reality in modelling of molecular electronics" held in Donostia-San Sebastian during the week June 13-17, 2016. Workshop web page: http://trmme.dipc.org.

2015

Chairman of the "15th International Conference on Vibrations at Surfaces (VAS15)" in Donostia-San Sebastian during the week June 22-26, 2015. Conference web page: http://vas15.dipc.org.

Joined in January 2015 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.

2013

Organizer of the DIPC workshop "Controlled Atomic Dynamics on Solid Surfaces: Atom and Molecular Manipulation" in Donostia-San Sebastian during May 13-16, 2013. Workshop web page: http://dipc.ehu.es/ws_presentacion.php?id=91

2024

Invited talk | Electron quantum optics with graphene nanoribbons

Optics, Electronics and Magnetism in 2D Materials, OEM-2D Workshop - Invited talk

T. Frederiksen

Invited talk | Theory of photon emission characteristics from current-driven single-molecule junctions

Light-Matter Interaction at Nanoscale (LMI'24) - Invited talk

T. Frederiksen

Invited talk | Electron quantum optics with graphene nanoribbons

7th Basque Quantum Science and Technology Workshop / 3rd IKUR Quantum Science and Technology Workshop - Invited talk

T. Frederiksen

2023

Invited talk | Hyperfine interactions in graphene nanostructures

Quantum transport in nanoscale molecular systems, TSRC Telluride, USA - Invited talk

T. Frederiksen

Invited talk | Photon-emission statistics from biased single-molecule junctions

Lorentz Center workshop: Opportunities from local noise spectroscopy - Invited talk

T. Frederiksen

2022

Invited talk | Electron beam splitting with crossed graphene nanoribbons

International Conference 2022: Exploring the Nonequilibrium Properties of Condensed Matter - Invited talk

T. Frederiksen

2021

Invited talk | Spin physics in graphene nanostructures

Quantum transport in nanoscale molecular systems, TSRC Telluride, USA - Invited talk

T. Frederiksen

Invited talk | Spin physics in graphene nanostructures

756. WE-Heraeus Seminar "Faster, Smaller, Stronger, Brighter - Advances in Scanning Probe Techniques" - Invited talk

T. Frederiksen

Invited talk | Inelastic transport theory – a brief introduction to Inelastica

CECAM workshop on Advanced school on Quantum Transport using SIESTA (virtual) - Invited talk

T. Frederiksen

2019

Conference organization | Workshop organizer

CECAM workshop on Electron-phonon coupling: Computational methods for electronic transport in nanostructures and in bulk materials - Conference organization

T. Frederiksen and M. Paulsson

Conference organization | Workshop organizer

704. WEH seminar on Exploring the limits of nanoscience with scanning probe methods - Conference organization

T. Frederiksen, D. G. de Oteyza, and G. Schull

Invited talk | Modeling tools for nanoelectronics

International conference on thermoelectric materials - Invited talk

T Frederiksen

Invited talk | Electron transport in multi-terminal devices

Quantum transport in nanoscale molecular systems - Invited talk

T Frederiksen

Invited talk | Electron transport simulations of multi-terminal nanoscale devices

Nanoscience Summer School @ Yachay - Invited talk

T. Frederiksen

Oral presentation | Electron beam splitting and interferometry with graphene nanoribbons

Trends in Nanotechology - TNT2019 - Oral presentation

T. Frederiksen

2018

Invited talk | Modeling tools for nanoelectronics

EMRS Fall meeting - Invited talk

T. Frederiksen

Invited talk | Modeling tools for nanoelectronics

Game of Materials - Invited talk

T. Frederiksen

2017

Invited talk | First-principles transport methods for nanoelectronics

Psi-k workshop: Atomic scale materials microscopy: theory meets experiment - Invited talk

T. Frederiksen

Invited talk | Electron beam splitters realized with crossed graphene nanoribbons

TSRC workshop on "Quantum transport in nanoscale molecular systems" - Invited talk

T. Frederiksen

Invited talk | Multi-terminal transport simulations and electron beam splitting with crossed graphene nanoribbons

The 654. Wilhelm und Else Heraeus-Seminar "Topical Insights into Nanoscience using Scanning Probes" - Invited talk

T. Frederiksen

2015

Invited talk | DFT-based methods for electron-phonon couplings and quantum transport - recent developments and applications

Telluride workshop on - Invited talk

T. Frederiksen

Invited talk | Atomic-scale electrical contacts to sp2 carbon: STM experiments and transport simulations of single-C60 junctions

International workshop on Many-body phenomena in graphene - Invited talk

T. Frederiksen

2013

Invited talk | Quantum transport from first principles

Atomic structure of nanosystems from first-principles simulations and microscopy experiments (AS-SIMEX 2013) - Invited talk

T. Frederiksen

Invited talk | Theory and simulation of vibrational spectroscopy and adsorbate dynamics with inelastic tunneling electrons

4th European Nanomanipulation Workshop - Invited talk

T. Frederiksen

Invited talk | DFT+NEGF simulations of transport phenomena in single-molecule junctions

Telluride workshop on - Invited talk

T. Frederiksen

Invited talk | First-principles transport simulations of single-molecule junctions

19th International Vacuum Conference (IVC-19) – International Conference on Nanoscience and Technology (ICN+T 2013) - Invited talk

T. Frederiksen

2012

Invited talk | Theory and simulation of vibrational spectroscopy and adsorbate dynamics with inelastic tunneling electrons

CECAM workshop on Surface Dynamics: Beyond the Born-Oppenheimer Static Surface Approximation - Invited talk

T. Frederiksen

Oral presentation | Theory and simulation of molecular adsorbate dynamics induced by inelastic tunneling electrons

Vibrations at Surfaces (VAS14) - Oral presentation

T. Frederiksen