name |
institute |
WG |
metals |
techniques |
resources |
expt/comp |
Frédéric Banse |
Univ. Paris Sud |
WG 4
|
Fe,
Mn,
Ru,
Ni,
Co
|
Coordination chemistry, UV-vis, Spectroelectrochemistry, cyclic voltammetry, EPR, stopped flow
|
UV-vis, Fluorimeter, Potentiostat, EPR, Stopped flow, Glovebox, X-ray, Mass Spect.
|
Exp. |
Sylvestre Bonnet |
Leiden University |
WG 3,
WG 4
|
Fe,
Ru
|
Spin Crossover, Molecular Materials,
Light Activated Anticancer Drugs,
Liposomes
|
Synthetic Lab, SQUID, Mass Spec., UV-vis,
GC, Emission Spec. (300-1500 nm),
and Infrared Spec. (500-2200 cm-1).
|
Exp. |
Benoît Champagne |
Univ. of Namur |
WG 4
|
Ru,
Ag, Au
|
Methods for predicting and interpreting molecular properties |
HPC infrastructures |
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.
|
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. |
Leticia González |
Univ. Vienna |
WG 3 |
Cu,
Ru
|
CASPT2/CASSCF, DMRG, DFT, Dynamics
|
CPUs, Supercomp.
|
Comp. |
Christelle Hureau |
LLC du CNRS |
WG 2,
WG 4 |
Cu,
Fe,
Zn,
Mn,
Ru,
Pt
|
-
|
-
|
Exp.
|
Leeor Kronik |
Univ. Weizmann Institute of Science |
WG 3
|
Cu,
Fe,
Ru,
Mn,
Zn,
Ni,
Sc,
Ti,
V,
Co,
Cr
|
DFT,
Many-body Perturbation Theory
|
Supercomp.
|
Comp.
|
Franc Meyer |
Georg-August-University Göttingen |
WG 3,
WG 4
|
Fe,
Ni,
Cu,
Zn,
Ru
|
Synthesis, Spectroscopy
|
NMR, EPR, UV/vis/NIR, IR, Raman, Mössbauer Spectr.,
Single crystal X-ray diffraction, SQUID magnetometry, Mass Spectr.
|
Exp. |
Edwin Otten |
Univ. of Groningen |
WG 3,
WG 4
|
Fe,
Ti,
Zn,
Ru,
Zr, Nb, Ta
|
Crystallography, NMR, EPR, DFT, Handling air-sensitive compounds
|
X-ray, NMR, Glovebox
|
Exp. |
Quan Phung |
KU Leuven |
WG 2,
WG 4
|
Mn,
Fe,
Ru
|
DFT, CCSD(T), CASSCF/CASPT2, NEVPT2
|
Supercomputing VSC Belgium
|
Comp. |
Kristine Pierloot |
Univ. of Leuven |
WG 2,
WG 4
|
Fe,
Mn,
Ru,
Co,
Mo
|
Multiconfigurational methods (CASPT2, RASPT2), DFT, CC methods
|
Computer cluster, Supercomp., Molcas, Molpro, Gaussian, Turbomole
|
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. |
Mariusz Radoń |
Jagiellonian Univ. Kraków |
WG 2 |
Fe, Mn, Co,
Cu, Ru, Mo
|
Multiconfigurational methods (CASSCF, CASPT2, RASPT2, NEVPT2), DFT, CC methods
|
Local computer cluster and access to supercomputing centers (CYFRONET, WCSS)
|
Comp.
|
Biprajit Sarkar |
Freie Universität Berlin |
WG 3, WG 4 |
Fe,
Co,
Ni,
Cu,
Ru
|
Electrochemistry, UV-vis-NIR Spectroscopy, IR Spectroscopy, EPR Spectroscopy, Spectroelectrochemistry, Synthesis
|
Potentiostats, Spectroelectrochemical Cells, UV-vis-NIR Spectrometer, IR Spectrometer, EPR Spectrometer, NMR Spectrometers, Diffractometers, Mass Spectrometers
|
Exp.
|
Marie Sircoglou |
Univ. Paris Sud |
WG 4
|
Fe,
Mn,
Ru,
Ni,
Co
|
Coordination chemistry, UV-vis, Spectroelectrochemistry, cyclic voltammetry, EPR, stopped flow
|
UV-vis, Fluorimeter, Potentiostat, EPR, Stopped flow, Glovebox, X-ray, Mass Spect.
|
Exp. |
Marcel Swart |
Univ. Girona & ICREA |
WG 4 |
Fe,
Mn,
Co,
Ni
|
DFT,
MM
|
CPUs,
Supercomp.
|
Comp. |
Iztok Turel |
Univ. of Ljubljana |
WG 3,
WG 4
|
Ru,
V,
Mn,
Co,
Ni,
Cu,
Zn,
Mg
|
Synthesis, Spectroscopic methods, X-ray crystal structure analysis
|
SuperNova diffractometer, NMR, UV-Vis, FTIR, ESI-HRMS
|
Exp.
|