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Luca De Gioia

University of Milano-Bicocca
University of Milan

218

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6758

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The Photochemistry of Fe2(S2C3H6)(CO)6(µ-CO) and its Oxidized Form, Two Simple [FeFe]-Hydrogenase CO-Inhibited Models. A DFT and TDDFT Investigation

2021
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Proton Shuttle Mediated by (SCH2)2P= O Moiety in [FeFe]-Hydrogenase Mimics: Electrochemical and DFT Studies

2021 ACS Catalysis
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Adaptation of the endemic coronaviruses HCoV-OC43 and HCoV-229E to the human host.

2021 Virus Evolution
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Insights into the two‐electron reductive process of [FeFe]H2ase biomimetics. Cyclic voltammetry and DFT investigation on chelates control of redox properties of [Fe2(CO)4(κ2‐chelate)(µ‐dithiolate)].

2020 Chemistry: A European Journal
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First-Principles Calculations on Ni,Fe-Containing Carbon Monoxide Dehydrogenases Reveal Key Stereoelectronic Features for Binding and Release of CO2 to/from the C-Cluster

2020 Inorganic Chemistry
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Author Correction: The oxidative inactivation of FeFe hydrogenase reveals the flexibility of the H-cluster

2019 Nature Chemistry
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FeMo Heterobimetallic Dithiolate Complexes: Investigation of Their Electron Transfer Chemistry and Reactivity toward Acids, a Density Functional Theory Rationalization

2019 Inorganic Chemistry
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Redox Potentials of Small Inorganic Radicals and Hexa-Aquo Complexes of First-Row Transition Metals in Water: A DFT Study Based on the Grand Canonical Ensemble

2019 Journal of Physical Chemistry A
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Copper reduction and dioxygen activation in Cu-amyloid beta peptide complexes: insight from molecular modelling

2018 Metallomics
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On the photochemistry of Fe2(edt)(CO)4(PMe3)2, a [FeFe]‐hydrogenase model: A DFT/TDDFT investigation

2018 International Journal of Quantum Chemistry
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