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Inorganic Chemistry|December 15, 2020
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-ClusterRaffaella Breglia, Federica Arrigoni, Matteo Sensi, et al.
Protein Engineering, Design & Selection : PEDS|December 22, 2016
A theoretical study on the reactivity of the Mo/Cu-containing carbon monoxide dehydrogenase with dihydrogenRaffaella Breglia, Maurizio Bruschi, Ugo Cosentino, et al.
Methods in Molecular Biology (Clifton, N.J.)|March 19, 2014
Quantum mechanical methods for the investigation of metalloproteins and related bioinorganic compoundsLuca Bertini, Maurizio Bruschi, Ugo Cosentino, et al.
Physical Chemistry Chemical Physics : PCCP|December 5, 2025
Toward a mechanistic understanding of bioluminescence: a theoretical study of furimazine oxidation and luminescenceAlessandro Bonardi, Michele Turelli, Anna Ranaudo, et al.
Inorganic Chemistry|June 14, 2026
QM/MM Modeling of the Electronic Structure and Properties of the Fe-S Clusters in <i>Desulfovibrio desulfuricans</i> [FeFe]-HydrogenaseAnna Rovaletti, Meritxell Wu-Lu, Federica Arrigoni, et al.
Dalton Transactions (Cambridge, England : 2003)|July 2, 2010
Electrocatalytic dihydrogen evolution mechanism of [Fe2(CO)4(kappa(2)-Ph2PCH2CH2PPh2)(mu-S(CH2)3S)] and related models of the [FeFe]-hydrogenases active site: a DFT investigationClaudio Greco, Piercarlo Fantucci, Luca De Gioia, et al.
Journal of the American Chemical Society|January 2, 2014
Redox non-innocence of a N-heterocyclic nitrenium cation bound to a nickel-cyclam coreFlorian Heims, Florian Felix Pfaff, Sarah-Luise Abram, et al.
International Journal of Molecular Sciences|April 13, 2023
Recent Theoretical Insights into the Oxidative Degradation of Biopolymers and Plastics by MetalloenzymesAnna Rovaletti, Luca De Gioia, Piercarlo Fantucci, et al.
Cellular Microbiology|February 19, 2020
The tetrameric pheromone module SteC-MkkB-MpkB-SteD regulates asexual sporulation, sclerotia formation and aflatoxin production in Aspergillus flavusDean Frawley, Claudio Greco, Berl Oakley, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|August 21, 2020
Rational Design of Fe<sub>2</sub> (μ-PR<sub>2</sub> )<sub>2</sub> (L)<sub>6</sub> Coordination Compounds Featuring Tailored Potential InversionFederica Arrigoni, Fabio Rizza, Jacopo Vertemara, et al.
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