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

- Sousa C, Domingo A & de Graaf C 2018, 'Effect of Second-Order Spin-Orbit Coupling on the Interaction between Spin States in Spin-Crossover Systems', Chemistry-a European Journal, 24, 20, 5146 - 5152.

- Alcover-Fortuny G, Wu J, Caballol R & de Graaf C 2018, 'Quantum Chemical Study of the Interligand Electron Transfer in Ru Polypyridyl Complexes', Journal Of Physical Chemistry A, 122, 4, 1114 - 1123.

- Sousa C, Llunell M, Domingo A & de Graaf C 2018, 'Theoretical evidence for the direct (MLCT)-M-3-HS deactivation in the light-induced spin crossover of Fe((II))-polypyridyl complexes', Physical Chemistry Chemical Physics, 20, 4, 2351 - 2355.

- Zhang X, Wang Y, Morales-Martinez R, Zhong J, de Graaf C, Rodriguez-Fortea A, Poblet J M, Echegoyen L, Feng L & Chen N 2018, 'U-2@I-h(7)-C-80: Crystallographic Characterization of a Long-Sought Dimetallic Actinide Endohedral Fullerene', Journal Of The American Chemical Society, 140, 11, 3907 - 3915.

- Notario-Estevez A, Kozlowski P, Linnenberg O, de Graaf  C, Lopez X & Monakhov KY 2018, 'Decoding the role of encapsulated ions in the electronic and magnetic properties of mixed-valence polyoxovanadate capsules {X@V22O54} (X = ClO4-, SCN-, VO2F2-): a combined theoretical approach', Physical Chemistry Chemical Physics, 20, 26, 17847 - 17858.

- Francese T, Ribas-Ariño J, Novoa JJ, Havenith RWA, Broer R, de Graaf C & Deumal M 2018, 'The magnetic fingerprint of dithiazolyl-based molecule magnets', Physical Chemistry Chemical Physics, 20, 20406.

- Linnenberg O, Moors M, Notario-Estévez A, López X, de Graaf C, Peter S, Baeumer C, Waser R & Monakhov K  2018, 'Addressing Multiple Resistive States of Polyoxovanadates: Conductivity as a Function of Individual Molecular Redox States', Journal of the American Chemical Society, 140, 16635−16640