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Journal of the American Chemical Society|March 17, 2010
Quantum refinement of [FeFe] hydrogenase indicates a dithiomethylamine ligandUlf Ryde, Claudio Greco, Luca De GioiaInorganic Chemistry|June 8, 2004
Density functional theory investigation of the active site of Fe-hydrogenases. systematic study of the effects of redox state and ligands hardness on structural and electronic properties of complexes related to the [2Fe](H) subclusterMaurizio Bruschi, Piercarlo Fantucci, Luca De GioiaPhysical Chemistry Chemical Physics : PCCP|June 19, 2012
Paths of long-range communication in the E2 enzymes of family 3: a molecular dynamics investigationElena Papaleo, Kresten Lindorff-Larsen, Luca De GioiaJournal of Molecular Modeling|October 22, 2005
Three-dimensional structure of the catalytic domain of the yeast beta-(1,3)-glucan transferase Gas1: a molecular modeling investigationElena Papaleo, Piercarlo Fantucci, Marina Vai, et al.Inorganic Chemistry|July 3, 2007
A QM/MM investigation of the activation and catalytic mechanism of Fe-only hydrogenasesClaudio Greco, Maurizio Bruschi, Luca De Gioia, et al.Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|December 30, 2015
On the generation of OH(·) radical species from H2O2 by Cu(I) amyloid beta peptide model complexes: a DFT investigationTommaso Prosdocimi, Luca De Gioia, Giuseppe Zampella, et al.The Journal of Physical Chemistry. A|November 28, 2006
Time-dependent density functional theory study of Fe2(CO)9 low-lying electronic excited statesLuca Bertini, Claudio Greco, Luca De Gioia, et al.Inorganic Chemistry|May 9, 2006
Proton reduction and dihydrogen oxidation on models of the [2Fe]H cluster of [Fe] hydrogenases. A density functional theory investigationGiuseppe Zampella, Claudio Greco, Piercarlo Fantucci, et al.The Journal of Physical Chemistry. A|November 9, 2007
Structure and energetics of Fe2(CO)8 singlet and triplet electronic statesLuca Bertini, Maurizio Bruschi, Luca De Gioia, et al.Inorganic Chemistry|June 11, 2008
Structural and electronic properties of the [FeFe] hydrogenase H-cluster in different redox and protonation states. A DFT investigationMaurizio Bruschi, Claudio Greco, Piercarlo Fantucci, et al.Pageof 18