name |
institute |
WG |
metals |
techniques |
resources |
expt/comp |
Wesley Browne |
Univ. Groningen |
WG 4 |
Mn,
Fe,
Ni,
Ru,
Pd
|
Raman, Synthesis, Time-resolved Spectroscopy, Catalysis, Electrochemistry
|
Raman Spectroscopy, Raman Microscopy, Nanosecond time-resolved Spectroscopy, Electrochemistry
|
Exp. |
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.
|
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. |
Balazs Pinter |
Free University Brussels |
WG 3 |
Fe,
Ti,
V,
Ru,
Co,
Ni,
Pd,
Cu,
Ag,
Pt,
Au
|
DFT, NCI method, NOCV analysis, Energy Decomposition Analysis
|
Gaussian09, ORCA, ADF2013, molpro, Hydra supercomputer VUB/ULB
|
Comp. |