name |
institute |
WG |
metals |
techniques |
resources |
expt/comp |
Chantal Daniel |
Univ. Strasbourg |
WG 3 |
Fe,
Cr,
Mn,
Ni,
Co,
Cu,
Zn,
Ru,
Pd,
Re, Pt, Ir, Os
|
CASSCF/MS-CASPT2; MRCI; EOM-CCSD ; DFT/TD-DFT
|
ADF; MOLCAS, MOLPRO; DALTON ; ACESII
|
Comp.
|
Claude Daul |
Univ. of Fribourg |
WG 3,
WG 4
|
All d- and f-elements
|
LFT, DFT, Numerical Math |
High Performance Computer |
Comp. |
Serena DeBeer |
Max Planck Institute CEC, Mülheim |
WG 2,
WG 4
|
Fe,
Mn
|
- |
- |
Exp. |
Bas de Bruin |
Univ. of Amsterdam |
WG 4
|
Fe,
Co,
Ni,
Pd,
Ru,
Rh, Ir
|
EPR, DFT, NMR, IR, UV-vis, Elec., Magn. Susceptibility |
X-band EPR, DFT (ADF, Orca, Turbomole), NMR, IR,
UV-vis, Elec., RT Magn. Susceptibility |
Exp.,
Comp. |
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. |
Rob Deeth |
Univ. Warwick |
WG 3 |
Fe,
Co,
Cu,
Zn,
Pt
|
DFT,
MM,
MD,
KinMC,
LFT
|
CPUs
|
Comp. |
Alex Domingo |
KU Leuven |
WG 4 |
Cr,
Mn,
Fe,
Co,
Ni,
Cu
|
CASSCF/CASPT2, NEVPT2, DDCI, Orbital Localization, CPMD
|
-
|
Comp. |
Carole Duboc |
Univ. Grenoble & CNRS |
WG 4 |
Mn,
V,
Co,
Ni,
Fe,
Cu
|
EPR, Inorganic syn., Catalysis, Electro.
|
EPR, NMR, Electro., UV-vis, IR, ORCA
|
Exp.
|