ECOSTBio A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
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.
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