name |
institute |
WG |
metals |
techniques |
resources |
expt/comp |
Anna Company |
Univ. Girona |
WG 4
|
Cu,
Fe,
Ni,
Co
|
Synthesis, Kinetics, Dioxygen activation, Metal-oxo |
UV-Vis fitted with a cryostat, CSI-MS |
Exp. |
Miquel Costas |
Univ. Girona |
WG 4 |
-
|
-
|
-
|
Exp.
|
Coen de Graaf |
Univ. of Rovira i Virgili and ICREA |
WG 3,
WG 4
|
Mn,
Fe,
Ni
|
CASPT2, DDCI, CPMD, calculation of intersystem crossing rates |
Quantum Chemistry programs, medium-sized computer cluster |
Comp. |
Arjan Kleij |
Inst. Chemical Research (ICIQ) & ICREA |
WG 3 |
-
|
-
|
-
|
Exp.
|
Carme Rovira |
Univ. Barcelona & ICREA |
WG 2 |
-
|
-
|
-
|
Comp.
|
Daniel Ruiz-Molina |
Institut Català de Nanociència I Nanotecnologia |
WG 3,
WG 4
|
Co,
Fe,
Ni,
Mn,
Zn
|
Nanostructuration, Spin transition, Redox-active ligands
|
Chemical lab and scale-up capabilities, Spectroscopies, Optical and electron microscopy, TEM, X-ray, TG-DSC, SQUID, XPS
|
Exp.
|
Mariona Sodupe |
Univ. Autònoma de Barcelona |
WG 4 |
Cu,
Fe
|
DFT and post-Hartree-Fock methods (CASSCF, CCSD(T))
|
58 calculation nodes for a total of 1664 cores
|
Comp.
|
Carmen Sousa |
Univ. Barcelona |
WG 3 |
-
|
-
|
-
|
Comp.
|
Marcel Swart |
Univ. Girona & ICREA |
WG 4 |
Fe,
Mn,
Co,
Ni
|
DFT,
MM
|
CPUs,
Supercomp.
|
Comp. |