Coen de Graaf

Universitat Rovira i Virgili

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

– Spivak M, Arcisauskaite V, López X, McGrady JE & de Graaf C 2017, ‘A multiconfigurational approach to the electronic structure of trichromium extended metal atom chains’, Dalton Trans. 46, 6202–6211.

– Spivak M, Vogiatzis KD, Cramer CJ, de Graaf C & Gagliardi L 2017, ‘Quantum Chemical Characterization of Single Molecule Magnets Based on Uranium’, Journal Of Physical Chemistry A, 121, 8, 1727 – 1734.

– Casellas J, Alcover-Fortuny G, de Graaf C & Reguero M 2017, ‘Phenylazopyridine as switch in photo- chemical reactions. A detailed computational description of the mechanism of its photoisomerization’, Materials 10, 1342.

– Kozlowski P, Notario-Estévez A, de Graaf C, López X & Monakhov KY 2017, ‘Reconciling the valence state with magnetism in mixed-valent polyoxometalates: the case of a VO2F2@V22O54 cluster‘, Phys. Chem. Chem. Phys. 19, 29 767–29 771 (2017).

– Sousa C, de Graaf C, Rudavskyi A & Broer R 2017, ‘Theoretical Study of the Light-Induced Spin Crossover Mechanism in [Fe(mtz)6]2+ and [Fe(phen)3]2+, J. Phys. Chem. 121, 51, 9720 – 9727.

– Spivak M, Arcisauskaite V, López X & de Graaf C 2017, ‘Backbone flexibility of extended metal atom chains. Ab initio molecular dynamics for Cr3(dpa)4X2 (X = NCS, CN, NO3) in gas and crystalline phases‘, Dalton Trans. 46, 15 487–15 493 (2017)

Selected research activities

Organization of “Jujols IX, an international workshop on theoretical approaches of molecular magnetism”. Tortosa, May 22-25, 2017

Organization of the XXXIII anual meeting of the “Reference Network of Theoretical and Computational Chemistry in Catalonia (XRQTC).

Invited lecture “Theoretical study of the deactivation of the excited singlet state in Fe(II) and Ru(II) SCO complexes”, third Bordeaux Olivier Kahn Discusssions

URV Talent video for reserach dissemination: