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

- Sánchez-Mansilla A, Stan IO, Broer R & de Graaf C 2025, 'Exciton Delocalization and Triplet Diffusion in Singlet Fission Materials: A Many-Electron Tight-Binding and Non-Orthogonal CI Study', Journal of physical chemistry c, 129 - 5 - 2797 - 2812.
- Sousa C, López X, Dong X, Broer R, Straatsma TP & de Graaf C 2025, 'Nonorthogonal Configuration Interaction for Singlet Fission: Beyond the Dimer', Journal of physical chemistry c, 129 - 8 - 4290 - 4302.
- Sousa C, Dong X, Broer R, Straatsma TP & de Graaf C 2025, 'The overlapping fragment approach for non-orthogonal configuration interaction with fragments', Physical chemistry chemical physics, 27, 15163-15175
- de Graaf C, Reguero M & Ruiz-López MF 2025, 'Foreword to the special issue on the "electronic structure: principles and applications (ESPA 2024)" conference', Theoretical chemistry accounts, 144 - 9 - 71.
- Magott M, Arczynski M, Malec L, Rams M, Rouzières M, Rogalev A, Wilhelm F, Oyarzabal I, Lohmiller T, Schnegg A, de Graaf C, Mathonière C, Clérac R & Pinkowicz D 2025, 'Reversible single crystal photochemistry and spin state switching in a metal-cyanide complex', Nature communications, 16 - 1 - 8377.
- Heully-Alary F, Ben Amor N, Suaud N, Messio L, de Graaf C & Guihéry N 2025, 'Is Herbertsmithite far from an ideal antiferromagnet? Ab-initio answer including in-plane Dzyaloshinskii-Moriya interactions and coupling with extra-plane impurities', Scipost physics core, 8 - 4 - 092.

Selected research activities

-Keynote lecture at NanoBalkan2025, Many-electron band structure based on non-orthogonal configuration interaction to study singlet fission and charge transport, Tirana, Albania
-Invited lecture at the 12th European Conference on theoretical approaches of molecular magnetism, Many-electron tight binding parametrized by NOCI, Strasbourg, France.
-Introductory talk on quantum computing and quantum information exchange for secondary school students, Tarragona.