de Graaf, Coen – ICREA Memoir 2021

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

– Li, X; Rosello, Y; Yao, YR; Zhuang, J; Zhang, X; Rodriguez-Fortea, A; de Graaf, C; Echegoyen, L; Poblet, JM; Chen, N 2021, ‘U2N@I-h(7)-C-80: fullerene cage encapsulating an unsymmetrical U(IV)=N=U(v) cluster’, Chemical Science, 12, 1, 282 – 292.

– Wang, F; Neumann, R; de Graaf, C; Poblet, JM 2021, ‘Photoreduction Mechanism of CO2 to CO Catalyzed by a Three-Component Hybrid Construct with a Bimetallic Rhenium Catalyst’, ACS Catalysis, 11, 3, 1495 – 1504.

– Wang, F; Lang, Z; Yan, L; Stroppa, A; Poblet, JM; de Graaf, C 2021, ‘Density functional theory study of single-molecule ferroelectricity in Preyssler-type polyoxometalates’, APL Materials, 9, 2, 021109.

– Notario-Estevez, A; Lopez, X; de Graaf, C 2021, ‘Computational study of the staircase molecular conductivity of polyoxovanadates adsorbed on Au(111)’, Dalton Transactions, 50, 5540

– Zhuang, J; Morales-Martinez, R; Zhang, J; Wang, Y; Yao, YR; Pei, C; Rodriguez-Fortea, A; Wang, S; Echegoyen, L; de Graaf, C; Poblet, JM; Chen, N 2021, ‘Characterization of a strong covalent Th3+-Th3+ bond inside an I-h(7)-C-80 fullerene cage’, Nature Communications, 12, 1, 2372.

– Aguilar Suarez, LE; de Graaf, C; Faraji, S 2021, ‘Influence of the crystal packing in singlet fission: one step beyond the gas phase approximation’, Physical Chemistry Chemical Physics, 23 14164

– Spivak, M; de Graaf, C; Arcisauskaite, V; Lopez, X 2021, ‘Gating the conductance of extended metal atom chains: a computational analysis of Ru-3(dpa)(4)(NCS)(2) and [Ru-3(npa)(4)(NCS)(2)]’, Physical Chemistry Chemical Physics, 23, 14836

– Moors, M; Warneke, J; Lopez, X; de Graaf, C; Abel, B; Monakhov, KY 2021, ‘Insights from Adsorption and Electron Modification Studies of Polyoxometalates on Surfaces for Molecular Memory Applications’, Accounts Of Chemical Research, 54, 17, 3377 – 3389.

Selected research activities

INCITE and PRACE grants awarded for computer time on Summit (world’s fastest computer for open science) and Juwels-Booster (Europe’s fastest computer).