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 intend to apply the non-orthogonal computational schemes to other areas such as molecular magnetism and core-level spectroscopy.

Selected publications

– Straatsma, T. P.; Broer, R.; Faraji, S.; Havenith, R. W. A.; Suarez, L. E. Aguilar; Kathir, R. K.; Wibowo, M.; de Graaf, C. 2020, ‘GronOR: Massively parallel and GPU-accelerated non-orthogonal configuration interaction for large molecular systems’, Journal Of Chemical Physics, 152, 6, 064111.

– Kathir, R. K.; de Graaf, Coen; Broer, Ria; Havenith, Remco W. A. 2020, ‘Reduced Common Molecular Orbital Basis for Nonorthogonal Configuration Interaction’, Journal Of Chemical Theory And Computation, 16, 5, 2941 – 2951.

– X. Qi, S. Pillet, C. de Graaf, M. Magott, E. Bendeif, P. Guionneau, M. Rouzieres, V. Marvaud, O. Stefanczyk, D. Pinkowicz, C. Mathoniere 2020, ‘Photoinduced Mo-CN Bond Breakage in Octacyanomolybdate Leading to Spin Triplet Trapping’, Angew. Chem. Int. Ed. 59, 3117-3121.

– J. Wu, M. Alias & C. de Graaf 2020, ‘Controlling the Lifetime of the Triplet MLCT State in Fe(II) Polypyridyl Complexes through Ligand Modification‘, Inorganics 8 (2), 16.

– Wang, Fei; Gao, Heng; de Graaf, Coen; Poblet, Josep M.; Campbell, Branton J.; Stroppa, Alessandro 2020, ‘Switchable Rashba anisotropy in layered hybrid organic-inorganic perovskite by hybrid improper ferroelectricity’, Npj Computational Materials, 6, 1, 183.

Selected research activities

Invited lectures: Non-orthogonal CI in GronOR, interfaced to OpenMolcas, 8th Molcas developers meeting, on-line, organized by the Max Planck Institute Stuttgart, Germany; Theoretical study of reverse-LIESST in Fe(II) complexes, 5th Bordeaux Olivier Kahn Discussions, on-line, organized by ICMCB, Bordeaux, France; Staircase conductivity of polyoxo-vanadates adsorbed on Au(111) – a computational study, Spanish network of supercomputers user meeting, on-line, organized by the Barcelona Supercomputer Centre.