Coen de Graaf
Contact
Dr. Coen de Graaf
Univ. of Rovira i Virgili and ICREA
Campus Sescelades
43007 Tarragona
Spain
ICREA,
website,
mail
Expertise
Metals: Mn,
Fe,
Ni
Techniques: CASPT2, DDCI, CPMD, calculation of intersystem crossing rates
Resources: Quantum Chemistry programs, medium-sized computer cluster
Recent publications
G. Alcover-Fortuny, C. de Graaf, and R. Caballol
"Spin-crossover in phenylazopyridine-functionalized Ni–porphyrin: trans–cis isomerization triggered by π–π interactions"
Phys. Chem. Chem. Phys. 2015, 17, 217-225
[abstract]
DOI: 10.1039/c4cp04402a
M. Álvarez-Moreno, C. de Graaf, N. López, F. Maseras, J.M. Poblet, and C. Bo
"Managing the Computational Chemistry Big Data Problem: TheioChem-BD Platform"
J. Chem. Inf. Model. 2015, 55, 95-103
[abstract]
DOI: 10.1021/ci500593j
J.P. Malrieu, R. Caballol, C.J. Calzado, C. de Graaf, and N. Guihéry
"Magnetic Interactions in Molecules and Highly Correlated Materials: Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamiltonians"
Chem. Rev. 2014, 114, 429-492
[abstract]
DOI: 10.1021/cr300500z
A. Domingo, C. Sousa, and C. de Graaf
"The effect of thermal motion on the electron localization in metal-to-ligand charge transfer excitations in [Fe(bpy)3 ]2+ "
Dalton Trans. 2014, 43, 17838-17846
[abstract]
DOI: 10.1039/c4dt02294g
C. Sousa, C. de Graaf, A. Rudavskyi, R. Broer, J. Tatchen, M. Etinski, and C.M. Marian
"Ultrafast Deactivation Mechanism of the Excited Singlet in the Light-Induced Spin Crossover of [Fe(2,2′-bipyridine)3 ]2+ "
Chem. Eur. J. 2013, 19, 17541-17551
[abstract]
DOI: 10.1002/chem.201302992
