Piercarlo Fantucci

University of Milano-Bicocca — Italy

Physics and Astronomy · Physical Sciences

48h-index8.4kcitations220works0.02yr avg
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Research Topics

Advanced Chemical Physics Studies(81), Metalloenzymes and iron-sulfur proteins(43), Electrocatalysts for Energy Conversion(34), Molecular Junctions and Nanostructures(23), Atomic and Molecular Physics(18)

Publications219 total

Interaction of Erdosteine with TrkA Signaling Pathways: Implications for Analgesia
International Journal of Molecular Sciences·2025Open Access
N-Acetylcysteine Antagonizes NGF Activation of TrkA through Disulfide Bridge Interaction, an Effect Which May Contribute to Its Analgesic Activity
International Journal of Molecular Sciences·2023· 5 citedOpen Access
Recent Theoretical Insights into the Oxidative Degradation of Biopolymers and Plastics by Metalloenzymes
International Journal of Molecular Sciences·2023· 25 citedOpen Access
CCDC 2097658: Experimental Crystal Structure Determination
The Cambridge Structural Database·2021Open Access
A ‘donor-free’ chromophore with a silicon-based acceptor group for second order nonlinear optics
Inorganica Chimica Acta·2021· 3 citedOpen Access
Investigations of the electronic-molecular structure of bio-inorganic systems using modern methods of quantum chemistry
Inorganica Chimica Acta·2021· 1 cited
First-Principles Calculations on Ni,Fe-Containing Carbon Monoxide Dehydrogenases Reveal Key Stereoelectronic Features for Binding and Release of CO<sub>2</sub> to/from the C-Cluster
Inorganic Chemistry·2020· 27 citedOpen Access
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
The Journal of Physical Chemistry A·2019· 10 cited
Reactivation of the Ready and Unready Oxidized States of [NiFe]-Hydrogenases: Mechanistic Insights from DFT Calculations
Inorganic Chemistry·2018· 17 cited
Catalytic Mechanism of Fungal Lytic Polysaccharide Monooxygenases Investigated by First-Principles Calculations
Inorganic Chemistry·2017· 104 citedOpen Access
Theoretical investigation of aerobic and anaerobic oxidative inactivation of the [NiFe]-hydrogenase active site
Physical Chemistry Chemical Physics·2017· 14 cited
On the photochemistry of Fe<sub>2</sub>(edt)(CO)<sub>4</sub>(PMe<sub>3</sub>)<sub>2</sub>, a [FeFe]‐hydrogenase model: A DFT/TDDFT investigation
International Journal of Quantum Chemistry·2017· 10 cited
Copper ion interaction with the RNase catalytic site fragment of the angiogenin protein: an experimental and theoretical investigation
Dalton Transactions·2017· 7 cited
Computational approaches to the prediction of the redox potentials of iron and copper bioinorganic systems
International Journal of Quantum Chemistry·2016· 18 citedOpen Access
TDDFT modeling of the CO‐photolysis of Fe<sub>2</sub>(S<sub>2</sub>C<sub>3</sub>H<sub>6</sub>)(CO)<sub>6</sub>, a model of the [FeFe]‐hydrogenase catalytic site
International Journal of Quantum Chemistry·2014· 11 cited
Excited State Properties of Diiron Dithiolate Hydrides: Implications in the Unsensitized Photocatalysis of H<sub>2</sub> Evolution
Inorganic Chemistry·2013· 21 cited
Computational investigation of proton reduction in [Fe-Fe]-hydrogenase bioinspired complexes: μ-H versus t-H
BOA (University of Milano-Bicocca)·2013
Excited state properties and photochemistry in [FeFe] hydrogenase research area. The Time-Dependent Density Functional Theory theoretical picture
BOA (University of Milano-Bicocca)·2013
In-silico Modeling of [FeFe]-hydrogenase chemistry
BOA (University of Milano-Bicocca)·2013
DFT investigation of binding and redox properties of the Hox state of [FeFe]-hydrogenases
BOA (University of Milano-Bicocca)·2013
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Frequent Co-authors

Luca De Gioia(21), Vlasta Bonačić‐Koutecký(15), Maurizio Bruschi(11), Giuseppe Zampella(10), J. Koutecký(7), Jaroslav Koutecký(6), Claudio Greco(6), Elena Papaleo(3), Jiřı́ Pittner(3), Gianfranco Pacchioni(3), Lilia Alberghina(3), Vincent L. Pecoraro(3), Ulf Ryde(3), Roland Mitrić(2), W. Pewestorf(2), L. Češpiva(2), Alessandro Bencini(2), Luca DeGioia(2), Claudia Alquati(2), Gianluca Santarossa(2)