Coen de Graaf

Universitat Rovira i Virgili (URV)

Experimental Sciences & Mathematics

Graduated in Chemistry in 1993 at the University of Amsterdam. PhD student at the University of Groningen, the Netherlands, from 1994 to 1998 (supervisors: Prof. Wim Nieuwpoort and Prof. Ria Broer). Post-Doc in the group of Prof. Francesc Illas of the University of Barcelona with a Marie Curie fellowship from 1998-2000 (subject: magnetism in low-dimensional Heisenberg systems). Post-Doc in the Quantum Chemistry group of the University Rovira i Virgili (2000-2005) with a Ramón y Cajal fellowship. Presently ICREA Research Professor in the same group.

Research interests

Changing properties of materials by shining light on it is an interesting phenomenon. It becomes even more exciting when the initial state can be repopulated by irradiation with light of different wave length. The material becomes then switchable and technological applications appear at the horizon. Insight in the mechanisms of light-induced properties may eventually lead to new materials. We apply techniques from computational chemistry to obtain information about the light-induced electronic state and the deactivation to the final state. The interplay between the electronic structure and the movement of the nuclei plays an important role in the deactivation. We aim to go beyond the traditional static description by introducing the dynamics of the nuclear movement and obtain a more complete picture of the switching mechanism.

Selected publications

– Arcisauskaite V, Fijan D, Spivak M, de Graaf C &McGrady JE 2016, ‘Biradical character in the ground state of [Mn@Si-12](+): a DFT and CASPT2 study’, Physical Chemistry Chemical Physics, 18, 34, 24006 – 24014.

– Chenggang C, Carbo JJ, Neumann R, de Graaf C & Poblet JM 2016, ‘Photoreduction Mechanism of CO2 to CO Catalyzed by a Rhenium(I)- Polyoxometalate Hybrid Compound’, Acs Catalysis, 6, 10, 6422 – 6428.

– Maxim C, Saureu S, de Graaf C, Ferlay S, Hosseini MW, Robert, Vincent; Train, Cyrille 2016, ‘Amidinium-Containing 2D [MnCr] Dimetallic Oxalate-Based Networks – The Influence on Structure and Magnetism Explored by Combining Experience and Theory’, European Journal Of Inorganic Chemistry, 26, 4185 – 4193.

de Graaf C & Sousa C 2016, ‘Ab Initio Wavefunction Approaches to Spin States’, in: Spin States in Biochemistry and Inorganic Chemistry, Edited by Swart M & Costas M, Wiley, Chichester UK.

– Saureu S & de Graaf C 2016, ‘TD-DFT study of the light-induced spin crossover of Fe(III) complexes’, Physical Chemistry Chemical Physics, 18, 2, 1233 – 1244.

– Alcover-Fortuny G, Caballol R, Pierloot K & de Graaf C 2016, ‘Role of the Imide Axial Ligand in the Spin and Oxidation State of Manganese Corrole and Corrolazine Complexes’, Inorganic Chemistry, 55, 11, 5274 – 5280.

Selected research activities

– Supervision of the PhD thesis of Sergi Saureu, ” From mononuclear to binuclear: magnetic properties of transition metal complexes”, defended May 2016 and of the PhD thesis of Gerard Alcover, “Spin-Crossover Beyond the Traditional Fe(II) Complexes: Ab Initio Study of Spin State Stability in Complexes with Mn, Ni and Ru”, defended September 2016

– Expert on a referee panel of the Research Council of Norway