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Molecules (Basel, Switzerland)|February 26, 2025
Computational Analysis of the Kinetic Requirements for Coupled Reaction SystemsSara Incarbone, Luca De GioiaMolecules (Basel, Switzerland)|May 4, 2026
Recent Advancements in Information Ratchet DesignSara Incarbone, Luca De GioiaInorganic Chemistry|July 7, 2011
A theoretical study on the enhancement of functionally relevant electron transfers in biomimetic models of [FeFe]-hydrogenasesClaudio Greco, Luca De GioiaJournal of Chemical Theory and Computation|December 4, 2015
Effects of Calcium Binding on Structure and Autolysis Regulation in Trypsins. A Molecular Dynamics InvestigationElena Papaleo, Piercarlo Fantucci, Luca De GioiaInorganic Chemistry|July 23, 2003
Density functional theory investigation of the active site of [Fe]-hydrogenases: effects of redox state and ligand characteristics on structural, electronic, and reactivity properties of complexes related to the [2Fe]H subclusterMaurizio Bruschi, Piercarlo Fantucci, Luca De GioiaChemical Communications (Cambridge, England)|October 19, 2010
DFT characterization of the reaction pathways for terminal- to μ-hydride isomerisation in synthetic models of the [FeFe]-hydrogenase active siteGiuseppe Zampella, Piercarlo Fantucci, Luca De GioiaInorganic Chemistry|March 19, 2002
DFT investigation of structural, electronic, and catalytic properties of diiron complexes related to the [2Fe](H) subcluster of Fe-only hydrogenasesMaurizio Bruschi, Piercarlo Fantucci, Luca De GioiaBMC Bioinformatics|December 15, 2005
In silico functional characterization of a double histone fold domain from the Heliothis zea virus 1Claudio Greco, Piercarlo Fantucci, Luca De GioiaJournal of the American Chemical Society|July 23, 2009
Unveiling how stereoelectronic factors affect kinetics and thermodynamics of protonation regiochemistry in [FeFe] hydrogenase synthetic models: a DFT investigationGiuseppe Zampella, Piercarlo Fantucci, Luca De GioiaChemical Communications (Cambridge, England)|November 15, 2013
Bromoperoxidase activity of amavadin dissected: a DFT investigationGiuseppe Zampella, Luca Bertini, Luca De GioiaPageof 18