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. |
Peter Comba |
Univ. of Heidelberg |
WG 3,
WG 4
|
Cr,
Mn,
Fe,
Co,
Ni,
Cu
|
Synthesis, structures, UV-vis-NIR, EPR, NMR, IR, Raman, Kinetics, LFT
|
Preparative labs, UV-vis-NIR, EPR, NMR, Computational Chemistry
|
Exp. |
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. |
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. |
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. |
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.
|
Radovan Herchel |
Palacky Univ. |
WG 3 |
Mn,
Fe,
Co,
Ni,
Cu
|
Magnetic data measurement (DC/AC data), Theoretical analysis of magnetic data with spin Hamiltonian, DFT/CASSCF calculations
|
MPMS XL7 SQUID magnetometer, PPMS Dynacool system (VSM+Heat capacity+electric properties)
|
Comp.,
Exp.
|
Kasper Kepp |
Techn. Univ. Denmark |
WG 2,
WG 3
|
Mn,
Fe,
Co,
Ni,
Cu,
Zn
|
DFT,
QM/MM, MD, bioinformatics, phylogenetics
|
CPUs,
coffee
|
Comp.
|
Vladimir Kokozay |
Taras Shevchenko National Univ. of Kyiv |
WG 4
|
V,
Cr,
Mn,
Fe,
Co,
Ni,
Cu,
Zn,
Cd, Pb
|
Coordination Chemistry, Inorganic synthesis, Spectroscopic methods
|
Synthetic Lab, UV-Vis, IR, NMR, EPR (X-band), Fluores./phosphores. Spec., powder X-ray diffractometer
|
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.
|
Panayotis Kyritsis |
Univ. of Athens |
WG 2,
WG 4
|
Cu,
Fe,
Mn,
Ni,
Co
|
Inorganic Synthesis, NMR, EPR, Elect.
|
NMR, Potentiostats, Glove Box, Vacuum Lines
|
Exp.
|
Christian Limberg |
Humboldt-Univ. Berlin |
WG 4 |
FeII, FeIII,
NiI, NiII,
CrII-CrVI,
CuI, CuII,
MoIV-MoVI
|
Modeling metal-oxygen systems; Biomimetic O2 activation and oxidation; Activation of N2, H2 and CO2; Functional materials
|
GC/MS, ESI/MS, UV-Vis, Raman Spectrometer, closed cycle cooled 57Fe-Mössbauer
|
Exp.
|
Aidan McDonald |
Univ. of Dublin, Trinity College |
WG 4
|
Fe,
Ni,
Cu
|
Synthesis, High-valent oxidants, UV-Vis, EPR, Raman, NMR, XPS, FT-IR |
NMR, low temperature UV-vis, Raman |
Exp. |
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. |
Maylis Orio |
Aix Marseille Université |
WG 2,
WG 4
|
Fe,
V,
Mn,
Co,
Ni,
Cu
|
DFT, CASSCF, MRCI / EPR
|
CPUs, Supercomp. |
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. |
Vincent Robert |
Univ. Strasbourg |
WG 3 |
Fe,
Ni,
Co
|
CASSCF + PT2, DDCI, localization approaches, model Hamiltonians
|
MOLCAS, CIPSI
|
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.
|
Ulf Ryde |
Univ. of Lund |
WG 2,
WG 4
|
Fe,
Co,
Ni,
Cu,
Zn,
Mn,
Mo, W, Ca, Mg
|
DFT, QM/MM, Quantum refinement, QM/MM+EXAFS, Free-energy perturbations
|
Computers
|
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,
Cu,
Zn
|
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.
|
Olga Vassilyeva |
Taras Shevchenko National Univ. of Kyiv |
WG 4
|
Cr,
Mn,
Fe,
Co,
Ni,
Cu,
Zn,
Cd, Pb
|
Inorganic synthesis, Spectroscopic methods, X-ray, Photoluminescence
|
Synthetic Lab, UV-Vis, IR, NMR, EPR (X-band), fluores./phosphores. spectr., powder X-ray diffractometer
|
Exp.
|
Sergi Vela |
Univ. Strasbourg |
WG 3 |
Fe,
Cu,
Ni
|
CASSCF, (TD-)DFT
|
-
|
Comp.
|
Dijana Zilic |
Rudjer Boskovic Institute |
WG 3
|
Cu,
Cr,
Co,
Mn,
Ni,
Fe
|
ESR/EPR spectroscopy (X-band and high field) |
Croatian Science Foundation |
Exp. |