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

Electron transfer between molecules plays a fundamental role in the conversion of sunlight to useful forms of energy. This can take place by the generation of electricity in photovoltaic cells or indirectly by making possible catalytic reactions. Electron transfer processes can be studied in great detail through computational schemes and this has undoubtably helped to make capturing sunlight more profitable. In our group we are developing new computational schemes based on non-orthogonal configuration interaction to explore alternatives to the existing theoretical methods. The complementary information generated through this new approach can provide us very interesting information about the singlet fission process in which incoming sunlight produces (theoretically) twice as much electricity as in standard solar cells based on silicon. We also apply the non-orthogonal computational schemes to other areas such as molecular magnetism and core-level spectroscopy.

Selected publications

- Azaiza-Dabbah D, Vogt C, Wang F, Masip-Sánchez A, de Graaf C, Poblet JM, Haviv E & Neumann R 2022, 'Molecular Transition Metal Oxide Electrocatalysts for the Reversible Carbon Dioxide-Carbon Monoxide Transformation', Angewandte Chemie-international Edition, 61(5):e202112915.

- Sánchez-Mansilla A, Sousa C, Kathir RK, Broer R, Straatsma TP & de Graaf C 2022, 'On the role of dynamic electron correlation in non-orthogonal configuration interaction with fragments', Physical Chemistry Chemical Physics, 24(19):11931-11944.

- Straatsma TP, Broer R, Sánchez-Mansilla A, Sousa C & de Graaf C 2022, 'GronOR: Scalable and Accelerated Nonorthogonal Configuration Interaction for Molecular Fragment Wave Functions', Journal Of Chemical Theory And Computation, 18, 6, 3549 - 3565.

- Alías-Rodríguez M, Huix-Rotllant M & de Graaf C 2022, 'Quantum dynamics simulations of the thermal and light-induced high-spin to low-spin relaxation in Fe(bpy)(3) and Fe(mtz)(6)', Faraday Discussions, 237(0):93-107.

- Wojciechowska A, de Graaf C, Rojek T, Jerzykiewicz M, Malik M, Gągor A & Duczmal M 2022, "Rare diiodo-L-tyrosine copper(II) complexes – Crystal and molecular structure of materials stabilized by weak interactions", Polyhedron, 219, 115780.

Selected research activities

- Invited talks at international conferences: WATOC22 (Vancouver, Canada), ESPA22 (Vigo, Spain), MTMM3 (Kharagpur, India, on-line) and Jujols-X (Erguy, France)

- Official release of the computer code GronOR 22.09 for non-orthogonal configuration interaction

- Main organizer of the GronOR summerschool for non-orthogonal configuration interacion and its massively parallel and GPU accelerated implementation