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Piercarlo Fantucci

University of Milan
University of Milano-Bicocca
Free University of Berlin

228

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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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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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PEPTIDES AYANT UNE ACTIVITÉ AGONISTE DU RÉCEPTEUR TRKA ET/OU DES PEPTIDES AYANT UNE ACTIVITÉ ANTAGONISTE DU NGF

2018
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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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Theoretical investigation of aerobic and anaerobic oxidative inactivation of the [NiFe]-hydrogenase active site

2018 Physical Chemistry Chemical Physics
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Copper ion interaction with the RNase catalytic site fragment of the angiogenin protein: an experimental and theoretical investigation

2017 Dalton Transactions
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Computational approaches to the prediction of the redox potentials of iron and copper bioinorganic systems

2016 International Journal of Quantum Chemistry
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TDDFT modeling of the CO‐photolysis of Fe2(S2C3H6)(CO)6, a model of the [FeFe]‐hydrogenase catalytic site

2014 International Journal of Quantum Chemistry
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Functional effects on the TDDFT investigations in organometallic photochemistry

2013
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DFT investigation of binding and redox properties of the Hox state of [FeFe]-hydrogenases

2013
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