Sergi Vela
Contact
Dr. Sergi Vela
Univ. Strasbourg
Institute of Chemistry, Laboratoire de chimie Quantique
1 Rue Blaise Pascal BP 296/R8
F-67008 Strasbourg
France
website,
mail
Expertise
Metals:
Fe,
Cu,
Ni
Techniques: CASSCF, (TD-)DFT
Resources: -
Recent publications
S. Vela, J.J. Novoa, and J. Ribas-Arino
"Insights into the crystal-packing effects on the spin crossover of [FeII (1-bpp)]2+ -based materials"
Phys. Chem. Chem. Phys. 2014, 16, 27012-27024
[abstract]
DOI: 10.1039/C4CP03971H
S. Vela, M. Fumanal, J. Ribas-Arino, and V. Robert
"Towards an accurate and computationally-efficient modelling of Fe(ii )-based spin crossover materials"
Phys. Chem. Chem. Phys. 2015, 17, 16306-16314
[abstract]
DOI: 10.1039/C5CP02502H
S. Vela, C. Gourlaouen, M. Fumanal, and J. Ribas-Arino
"Disclosing the Ligand- and Solvent-Induced Changes on the Spin Transition and Optical Properties of Fe(II)-Indazolylpyridine Complexes"
Magnetochem. 2016, 2, 6-
[abstract]
DOI: 10.3390/magnetochemistry2010006
S. Vela, M. Fumanal, J. Ribas-Ariño, and V. Robert
"On the zeroth-order hamiltonian for CASPT2 calculations of spin crossover compounds"
J. Comput. Chem. 2016, 37, 947-953
[abstract]
DOI: 10.1002/jcc.24283
