COSMICS is a H2020/FET-Open project (Future and Emerging Technologies).
COSMICS intends to develop a modelling platform around molecular spintronics and general concepts for efficient strategies to greatly optimize the magneto-transport properties of materials/devices.





The partners will ensure an open access of the peer-reviewed scientific publications associated to COSMICS by publishing articles in open-access form or by depositing manuscripts in an online repository (e.g. A dedicated repository space is created on HAL

Intraconfigurational Transition due to Surface-Induced Symmetry Breaking in Noncovalently Bonded Molecules

Mehdi Bouatou, Rishav Harsh, Frédéric Joucken, Cyril Chacon, Vincent Repain, Amandine Bellec, Yann Girard, Sylvie Rousset, Robert Sporken, Fei Gao, Mads Brandbyge, Yannick J. Dappe, Cyrille Barreteau, Alexander Smogunov, and Jérôme Lagoute

J. Phys. Chem. Lett. 11, 9329 (2020)


Spin-Crossover Complexes in Direct Contact with Surfaces

Manuel Gruber and Richard Berndt

Magnetochemistry . 6, 083603 (2020)


Epitaxial Thin-Film vs Single Crystal Growth of 2D Hofmann-Type Iron(II) Materials: a Comparative Assessment of their Bi-Stable Spin Crossover Properties

Carlos Bartual-Murgui, Víctor Rubio-Giménez, Manuel Meneses-Sánchez, Francisco Javier Valverde-Muñoz, Sergio Tatay, Carlos Martí-Gastaldo, M. Carmen Muñoz, and José Antonio Real

ACS Appl. Mater. Interfaces12, 29461 (2020)


Direct Observation of the Reduction of a Molecule on Nitrogen Pairs in Doped Graphene

Mehdi Bouatou, Sourav Mondal, Cyril Chacon, Frédéric Joucken, Yann Girard, Vincent Repain, Amandine Bellec, Sylvie Rousset, Shobhana Narasimhan, Robert Sporken, Yannick J. Dappe, and Jérôme Lagoute

Nano Letter20, 6908 (2020)


Control of Dipolar Switches on Graphene by a Local Electric Field

Mehdi Bouatou, Cyril Chacon, Frédéric Joucken, Yann Girard, Vincent Repain, Amandine Bellec, Sylvie Rousset, Robert Sporken, Cesar González, Yannick J. Dappe, and Jérôme Lagoute

J. Phys. Chem. C124, 15639 (2020)


Anomalous Light-Induced Spin-State Switching for Iron(II) Spin-Crossover Molecules in Direct Contact with Metal Surfaces

Luqiong Zhang ,Yongfeng Tong, Massine Kelai, Amandine Bellec, Jérome Lagoute, Cyril Chacon, Yann Girard, Sylvie Rousset, Marie-Laure Boillot, Eric Rivière,Talal Mallah, Edwige Otero,Marie-Anne Arrio,Philippe Sainctavit, and Vincent Repain

Angew Chem. 59, 13341 (2020)


Siesta: Recent developments and applications

Alberto Garcia et. al.

J. Chem. Phys.152, 204108 (2020)


QuantumATK: an integrated platform of electronic and atomic-scale modelling tools

Søren Smidstrup, Troels Markussen, Pieter Vancraeyveld, Jess Wellendorff, Julian Schneider, Tue Gunst, Brecht Verstichel, Daniele Stradi, Petr A Khomyakov,, Ulrik G Vej-Hansen , Maeng-Eun Lee, Samuel T Chill, Filip Rasmussen, Gabriele Penazzi, Fabiano Corsetti, Ari Ojanperä, Kristian Jensen, Mattias L N Palsgaard, Umberto Martinez, Anders Blom, Mads Brandbyge and Kurt Stokbro

J. Phys.: Cond. Matt.32, 015901 (2020)


Iron in a Cage: Fixation of a Fe(II)tpy2 Complex by Fourfold Interlinking

Thomas Brandl, Sven Johannsen, Daniel Häussinger, Nithin Suryadevara, Alessandro Prescimone, Stefan Bernhard, Manuel Gruber, Mario Ruben, Richard Berndt, Marcel Mayor

Ang. Chem,59, 15947 (2020)


Reversible coordination-induced spin-state switching in complexes on metal surfaces

Alexander Köbke, Florian Gutzeit , Fynn Röhricht , Alexander Schlimm, Jan Grunwald, Felix Tuczek, Michał Studniarek, Danilo Longo, Fadi Choueikani, Edwige Otero, Philippe Ohresser, Sebastian Rohlf, Sven Johannsen, Florian Diekmann, Kai Rossnagel, Alexander Weismann, Torben Jasper-Toennies, Christian Näther, Rainer Herges, Richard Berndt and Manuel Gruber

Nature Nanotechnology,15, 18 (2020)


Downsizing of robust Fe-triazole@SiO2 spin-crossover nanoparticles with ultrathin shells

R. Torres-Cavanillas, L. Lima-Moya, F. D. Tichelaar, H. W. Zandbergen, M. Giménez-Marqués and E. Coronado

Dalton Trans.,48, 15465 (2019)


Effect of nanostructuration on the spin crossover transition in crystalline ultrathin films

Víctor Rubio-Giménez, Carlos Bartual-Murgui, Marta Galbiati, Alejandro Núñez-López, Javier Castells-Gil, Benoit Quinard, Pierre Seneor, Edwige Otero, Philippe Ohresser, Andrés Cantarero, Eugenio Coronado, José Antonio Real, Richard Mattana, Sergio Tatay and Carlos Martí-Gastaldo.

Chem. Sci.,10, 4038 (2019)


Design of Bistable Gold@Spin‐Crossover Core–Shell Nanoparticles Showing Large Electrical Responses for the Spin Switching

Ramón Torres‐Cavanillas, Roger Sanchis‐Gual, Julien Dugay, Marc Coronado‐Puchau, Mónica Giménez‐Marqués, Eugenio Coronado

Adv. Mater.31, 1900039 (2019)


Sensing of the Molecular Spin in Spin-Crossover Nanoparticles with Micromechanical Resonators

Julien Dugay, Mónica Giménez-Marqués, Warner J. Venstra, Ramón Torres-Cavanillas, Umit N. Sheombarsing, Nicola Manca, Eugenio Coronado*, and Herre S. J. van der Zant

J. Phys. Chem. C123, 6778 (2019)


Removing all periodic boundary conditions: Efficient nonequilibrium Green's function calculations

Nick Papior, Gaetano Calogero, Susanne Leitherer, and Mads Brandbyge

Phys. Rev. B 100, 195417 (2019)


Magnetocrystalline anisotropy of Fe, Co, and Ni slabs from density functional theory and tight-binding models

Ludovic Le Laurent, Cyrille Barreteau, and Troels Markussen

Phys. Rev. B 100,174426 (2019)


Fragmentation and Distortion of Terpyridine-Based Spin-Crossover Complexes on Au(111)

Thomas Knaak, César González, Yannick J. Dappe, Gero D. Harzmann, Thomas Brandl, Marcel Mayor, Richard Berndt, and Manuel Gruber

J. Phys. Chem. C 123, 4178 (2019)


Spin in a Closed-Shell Organic Molecule on a Metal Substrate Generated by a Sigmatropic Reaction

Marie‐Laure Bocquet, Nicolas Lorente, Richard Berndt, Manuel Gruber

Angew.Chem 58, 821 (2019)


Importance of Epitaxial Strain at a Spin−Crossover Molecule/Metal Interface.

Cynthia Fourmental, Sourav Mondal, Rajdeep Banerjee, Amandine Bellec*, Yves Garreau, Alessandro Coati, Cyril Chacon, Yann Girard, Jérôme Lagoute, Sylvie Rousset, Marie-Laure Boillot, Talal Mallah, Cristian Enachescu, Cyrille Barreteau, Yannick J. Dappe, Alexander Smogunov, Shobhana Narasimhan, and Vincent Repain

J. Phys. Chem. Lett. 10, 4103 (2019)


Deep metallic interdiffusion in a model ferromagnetic/molecular system

Cynthia Fourmental, Amandine Bellec, Vincent Repain, Jérôme Lagoute, Cyril Chacon, Yann Girard, Sylvie Rousset, Yannick J. Dappe, Alina Vlad, Andrea Resta, Yves Garreau, and Alessandro Coati

Physical Review Materials . 3, 35 (2019)


The Kondo resonance line shape in scanning tunnelling spectroscopy: instrumental aspects

Manuel Gruber, Alexander Weismann and Richard Berndt

J. Phys. Cond. Matt 30, 424001 (2018)


Molecular electronics: Scanning tunneling microscopy and single-molecule devices.

Amandine Bellec, Jérôme Lagoute and Vincent Repain

Comptes Rendus Chimie 21, 1287 (2018)


Experimental and theoretical investigations of magnetic anisotropy and magnetic hardening at molecule/ferromagnet interfaces

K. Bairagi, A. Bellec, V. Repain , C. Fourmental, C. Chacon, Y. Girard, J. Lagoute, S. Rousset, L. Le Laurent, A. Smogunov, C. Barreteau

Phys. Rev. B 98, 085432 (2018)


Charge Mobility and Dynamics in Spin-crossover Nanoparticles studied by Time-Resolved Microwave Conductivity

Julien Dugay, Wiel Evers, Ramón Torres-Cavanillas, Mónica Giménez-Marqués, Eugenio Coronado, Herre S.J. Van der Zant

J. Phys. Chem. Lett.9, 5672 (2018)