– Spivak M, Arcisauskaite V, López X, McGrady JE & de Graaf C 2017, ‘A multiconfigurational approach to the electronic structure of trichromium extended metal atom chains’, Dalton Trans. 46, 6202–6211.
– Spivak M, Vogiatzis KD, Cramer CJ, de Graaf C & Gagliardi L 2017, ‘Quantum Chemical Characterization of Single Molecule Magnets Based on Uranium’, Journal Of Physical Chemistry A, 121, 8, 1727 – 1734.
– Casellas J, Alcover-Fortuny G, de Graaf C & Reguero M 2017, ‘Phenylazopyridine as switch in photo- chemical reactions. A detailed computational description of the mechanism of its photoisomerization’, Materials 10, 1342.
– Kozlowski P, Notario-Estévez A, de Graaf C, López X & Monakhov KY 2017, ‘Reconciling the valence state with magnetism in mixed-valent polyoxometalates: the case of a VO2F2@V22O54 cluster‘, Phys. Chem. Chem. Phys. 19, 29 767–29 771 (2017).
– Sousa C, de Graaf C, Rudavskyi A & Broer R 2017, ‘Theoretical Study of the Light-Induced Spin Crossover Mechanism in [Fe(mtz)6]2+ and [Fe(phen)3]2+, J. Phys. Chem. 121, 51, 9720 – 9727.
– Spivak M, Arcisauskaite V, López X & de Graaf C 2017, ‘Backbone flexibility of extended metal atom chains. Ab initio molecular dynamics for Cr3(dpa)4X2 (X = NCS, CN, NO3) in gas and crystalline phases‘, Dalton Trans. 46, 15 487–15 493 (2017)