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