Alex Domingo

Alex Domingo

Dr. Alex Domingo
KU Leuven
Dept. Quantum Chemistry and Physical Chemistry
Celestijnenlaan 200F
3001 Heverlee
website, mail


Metals: Cr, Mn, Fe, Co, Ni, Cu
Techniques: CASSCF/CASPT2, NEVPT2, DDCI, Orbital Localization, CPMD
Resources: -

Recent publications

A. Domingo, C. Angeli, C. de Graaf, and V. Robert
"Electronic reorganization triggered by electron transfer: The intervalence charge transfer of a Fe3+ /Fe2+ bimetallic complex"
J. Comput. Chem. 2015, 36, 861-869 [abstract]
DOI: 10.1002/jcc.23871

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

A. Domingo, A. Rodríguez-Fortea, M. Swart, C. de Graaf, and R. Broer
"Ab initio absorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field"
Phys. Rev. B 2012, 85 [abstract]
DOI: 10.1103/PhysRevB.85.155143

A. Domingo, M.À. Carvajal, C. de Graaf, K. Sivalingam, F. Neese, and C. Angeli
"Metal-to-metal charge-transfer transitions: reliable excitation energies from ab initio calculations"
Theor Chem Acc 2012, 131 [abstract]
DOI: 10.1007/s00214-012-1264-1

A. Domingo, M. Vérot, F. Mota, C. de Graaf, J.J. Novoa, and V. Robert
"Impact of short and long-range effects on the magnetic interactions in neutral organic radical-based materials"
Phys. Chem. Chem. Phys. 2013, 15, 6982-6989 [abstract]
DOI: 10.1039/c3cp44647f

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