CM1305: ECOSTBio

Fe: Iron

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.
Paola Belanzoni	Univ. of Perugia	WG 3, WG 4	Fe, Cu, Mn, Ir, Au	TS local., MECP, DFT	CPUs	Comp.
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.
George Britovsek	Imperial College London	WG 3, WG 4	Fe, Co, Mn	Paramagnetic NMR, UV-vis, Evans' NMR	Paramagnetic NMR, UV-vis, Evans' NMR	Exp.
Ewa Broclawik	Jerzy Haber Institute of Catalysis, Polish Academy of Sciences	WG 2	Fe, Co, Cu	DFT, WF techniques, active site modeling	local cluster, access to supercomputers at CYFRONET	Comp.
Sally Brooker	Univ. of Otago	WG 3	Fe, Co	Synthesis, Structure determination, Magnetic measurements	Agilent diffractometer, Versalab magnetometer (50-400 K), Mossbauer Spec. (4.6-298 K)	Exp.
Eric Collet	Institut de Physique de Rennes and Universite de Rennes 1	WG 3	Fe	Photo-crystallography, Ultrafast X-ray, Femtosecond optical Spect.	Photocrystallography 4 circles diffractometer, Femtosecond laser 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.
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.
Rob Deeth	Univ. Warwick	WG 3	Fe, Co, Cu, Zn, Pt	DFT, MM, MD, KinMC, LFT	CPUs	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.
Malcolm Halcrow	Univ. of Leeds	WG 3	Fe, Co, Cu	Synthesis, Crystallography, Magn. Measures, EPR, Elect.	Synthesis lab., NMR, Single crystal and X-ray, SQUID magnetometer,EPR, Voltam., DSC/TGA, UV/vis/NIR	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.
Christelle Hureau	LLC du CNRS	WG 2, WG 4	Cu, Fe, Zn, Mn, Ru, Pt	-	-	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
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.
Giovanni La Penna	National research council	WG 2	Zn, Fe, Cu	Molecular modeling	High-performance computer infrastructures	Comp.
Christian Limberg	Humboldt-Univ. Berlin	WG 4	Fe^II, Fe^III, Ni^I, Ni^II, Cr^II-Cr^VI, Cu^I, Cu^II, Mo^IV-Mo^VI	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.
Karsten Meyer	Friedrich-Alexander University Erlangen - Nürnberg	WG 3	U, Mn, Fe, Co	EPR, Magnetism, Mössbauer	Low temp. X-ray, NMR, EPR, Mössbauer Spect., VT-VF SQUID magnetometer	Exp.
Maylis Orio	Aix Marseille Université	WG 2, WG 4	Fe, V, Mn, Co, Ni, Cu	DFT, CASSCF, MRCI / EPR	CPUs, Supercomp.	Comp.
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.
Patrina Paraskevopoulou	Univ. of Athens	WG 3, WG 4	Fe, Mn, Co, Cu, W, Mo, Re	Inert atmosphere techniques, UV-Vis, IR, NMR, Electro.	Glove box, Vacuum lines, NMR, UV-Vis, FT-IR, Fluorescence, GC, TGA, Electro., Viscometer	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.
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.
Jalila Simaan	CNRS / Aix Marseille University	WG 2, WG 4	Cu, Fe	Inorganic synthesis, Metal containing biological systems, Reactivity, Kinetics, EPR	Chemistry and Biology lab., FPLC, HPLC, GC, GC-MS, Fluorimeter, Stopped-flow, Cryo-stopped flow	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.
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.
Marcel Swart	Univ. Girona & ICREA	WG 4	Fe, Mn, Co, Ni, Cu, Zn	DFT, MM	CPUs, Supercomp.	Comp.
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.