Coen de Graaf

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

– Sole-Daura A, Notario-Estevez A, Carbo JJ, Poblet JM, de Graaf C, Monakhov KY & Lopez X 2019, ‘How Does the Redox State of Polyoxovanadates Influence the Collective Behavior in Solution? A Case Study with [I@V18O42](q-) (q=3, 5, 7, 11, and 13)’, Inorganic Chemistry, 58, 6, 3881 – 3894.

– Spivak M, Lopez X & de Graaf C 2019, ‘Trends in the Bond Multiplicity of Cr-2, Cr-3, and Cr2M (M = Zn, Ni, Fe, Mn) Complexes Extracted from Multiconfigurational Wave Functions’, Journal Of Physical Chemistry A, 123, 8, 1538 – 1547.

– Alias M, Alkhaldi ND, Reguero M, Ma L, Zhang J, de Graaf C, Huda MN & Chen W 2019, ‘Theoretical studies on the energy structures and optical properties of copper cysteamine – a novel sensitizer’, Physical Chemistry Chemical Physics, 21, 37, 21084 – 21093.

– Wu J, Sousa C & de Graaf C 2019, ‘The Role of Vibrational Anharmonicity in the Computational Study of Thermal Spin Crossover’, Magnetochemistry, 5, 3, 49.

– Ielasi G, Alcover-Fortuny G, Caselles J, de Graaf C, Orellana G & Reguero M 2019, ‘Computer-aided design of short-lived phosphorescent Ru(II) polarity probes‘, Dyes and Pigments, 162, 168–176

– Sousa C, Alías M, Domingo A & de Graaf C 2019, ‘Deactivation of Excited States in Transition‐Metal Complexes: Insight from Computational Chemistry‘, Chemistry, a European Journal, 25, 5, 1152-1162.

Selected research activities

– Invited lectures at the American Physical Society meeting (Boston, USA), QBIC-V conference (Marseille, France) and the “Computation and understanding in quantum molecular science” conference (Toulouse, France)

– Grant for computer time on summit (#1 computer in the world) for development of the non-orthogonal configuration interaction code GronOR, a joint project of Oak Ridge National Laboratory, University of Groningen, Univeristy of Barcelona and Universitat Rovira i Virgili