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

- Y. Yan, L. Abella, R. Sun, Y.-H. Fang, Y. Roselló, Y. Shen, A. Rodriguez-Fortea, C. de Graaf, Q. Meng, Y.-R. Yao, L. Echegoyen, B.-W. Wang, S. Gao, J. M. Poblet, and N. Chen 2023, 'Actinide-lanthanide single electron metal-metal bond formed in mixed-valence di-metallofullerenes', Nature Communications, 14, 6637.
- Lopez X, Straatsma TP, Sanchez-Mansilla A & de Graaf C 2023, 'Non-orthogonal Configuration Interaction Study on the Effect of Thermal Distortions on the Singlet Fission Process in Photoexcited Pure and B,N-Doped Pentacene Crystals', Journal Of Physical Chemistry C, 127, 33, 16249-16258.
- Moreno-Vicente A, Roselló Y, Chen N, et al. 2023, 'Are U-U Bonds Inside Fullerenes Really Unwilling Bonds?', Journal Of The American Chemical Society, 145(12), 6710-6718.
- Sousa C, Sánchez-Mansilla A, Broer R, Straatsma TP & de Graaf C 2023, 'A Nonorthogonal Configuration Interaction Approach to Singlet Fission in Perylenediimide Compounds', Journal Of Physical Chemistry A, 127, 47, 9944-9958.
- López X, Sánchez-Mansilla A, Sousa C, Straatsma TP, Broer R 6 de Graaf C 2023, 'Comparison of Computational Strategies for the Calculation of the Electronic Coupling in Intermolecular Energy and Electron Transport Processes', Journal of physical chemistry a, 127 - 50 - 10717 - 10731.
- Moreno-Vicente A, Alias-Rodriguez M, Dunk PW, de Graaf C, Poblet JM & Rodriguez-Fortea A 2023, 'Highly oxidized U(vi) within the smallest fullerene: gas-phase synthesis and computational study of boron-doped U@C27B', Inorganic Chemistry Frontiers, 10, 3, 908 - 914.
- Manni GL, Galván IF, Alavi A, et al. 2023, 'The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry', Journal Of Chemical Theory And Computation, 19, 20, 6933-6991.