| name | institute | WG | metals | techniques | resources | expt/comp |
| Paola Belanzoni | Univ. of Perugia | WG 3, WG 4 | Fe, Cu, Mn, Ir, Au | TS local., MECP, DFT | CPUs | Comp. |
| 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. |
| 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. |
| Claude Daul | Univ. of Fribourg | WG 3, WG 4 | All d- and f-elements | LFT, DFT, Numerical Math | High Performance Computer | 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. |
| 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. |
| Leticia González | Univ. Vienna | WG 3 | Cu, Ru | CASPT2/CASSCF, DMRG, DFT, Dynamics | CPUs, Supercomp. | Comp. |
| Maja Gruden-Pavlović | Univ. Belgrade | WG 1, WG 3 | Cr, Mn, Fe, Co, Ni, Cu | DFT, LF-DFT | CPUs | Comp. |
| Jeremy Harvey | Univ. Bristol | WG 2 | Fe, Cu | DFT, CCSD(T), Non-adiabatic rate theory | - | Comp. |
| 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. |
| 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. |
| Giovanni La Penna | National research council | WG 2 | Zn, Fe, Cu | Molecular modeling | High-performance computer infrastructures | Comp. |
| Maylis Orio | Aix Marseille Université | WG 2, WG 4 | Fe, V, Mn, Co, Ni, Cu | DFT, CASSCF, MRCI / EPR | CPUs, Supercomp. | Comp. |
| Dimitrios A. Pantazis | Max Planck Institute for Chemical Energy Conversion | WG 2, WG 4 | Mn, Co, Cu | Theoretical EPR spectroscopy, DFT, CC, LPNO methods | CPUs | Comp. |
| 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. |
| 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. |
| Stephan P. A. Sauer | Univ. of Copenhagen | WG 2, WG 4 | - | DFT, CCSD, EPR, NMR, Mössbauer calculations and PAC parameters | Quantum chemical programs, Computers | Comp. |
| 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. |
| Matthias Stein | Max Planck Institute, Magdeburg | WG 2 | Ni, Fe, Rh, Cu | DFT, MD, Theoretical Spectroscopy (EPR, IR, Raman, NMR, Mössbauer), Protein Design, Brownian Dynamics | CPUs | Comp. |
| Marcel Swart | Univ. Girona & ICREA | WG 4 | Fe, Mn, Co, Ni, Cu, Zn | DFT, MM | CPUs, Supercomp. | Comp. |
| Sergi Vela | Univ. Strasbourg | WG 3 | Fe, Cu, Ni | CASSCF, (TD-)DFT | - | Comp. |
