Selected publications
– Arcisauskaite V, Fijan D, Spivak M, de Graaf C &McGrady JE 2016, ‘Biradical character in the ground state of [Mn@Si-12](+): a DFT and CASPT2 study’, Physical Chemistry Chemical Physics, 18, 34, 24006 – 24014.
– Chenggang C, Carbo JJ, Neumann R, de Graaf C & Poblet JM 2016, ‘Photoreduction Mechanism of CO2 to CO Catalyzed by a Rhenium(I)- Polyoxometalate Hybrid Compound’, Acs Catalysis, 6, 10, 6422 – 6428.
– Maxim C, Saureu S, de Graaf C, Ferlay S, Hosseini MW, Robert, Vincent; Train, Cyrille 2016, ‘Amidinium-Containing 2D [MnCr] Dimetallic Oxalate-Based Networks – The Influence on Structure and Magnetism Explored by Combining Experience and Theory’, European Journal Of Inorganic Chemistry, 26, 4185 – 4193.
– de Graaf C & Sousa C 2016, ‘Ab Initio Wavefunction Approaches to Spin States’, in: Spin States in Biochemistry and Inorganic Chemistry, Edited by Swart M & Costas M, Wiley, Chichester UK.
– Saureu S & de Graaf C 2016, ‘TD-DFT study of the light-induced spin crossover of Fe(III) complexes’, Physical Chemistry Chemical Physics, 18, 2, 1233 – 1244.
– Alcover-Fortuny G, Caballol R, Pierloot K & de Graaf C 2016, ‘Role of the Imide Axial Ligand in the Spin and Oxidation State of Manganese Corrole and Corrolazine Complexes’, Inorganic Chemistry, 55, 11, 5274 – 5280.