List of works - Piercarlo Fantucci

A theoretical study of spin states in Ni-S4 complexes and models of the [NiFe] hydrogenase active site

article

DFT Investigation of H2 activation by [M(NHPnPr3)('S3')] (M = Ni, Pd). Insight into key factors relevant to the design of hydrogenase functional models

scientific article published on 01 September 2005

DFT characterization of key intermediates in thiols oxidation catalyzed by amavadin

scientific article published on 31 May 2011

DFT/TDDFT exploration of the potential energy surfaces of the ground state and excited states of Fe2(S2C3H6)(CO)6: a simple functional model of the [FeFe] hydrogenase active site

scientific article published in May 2009

Dissecting the intimate mechanism of cyanation of {2Fe3S} complexes related to the active site of all-iron hydrogenases by DFT analysis of energetics, transition states, intermediates and products in the carbonyl substitution pathway.

scientific article published in January 2005

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 investigation

scientific article published on 01 July 2010

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

scientific article published on 15 December 2020

Functionally relevant interplay between the Fe(4)S(4) cluster and CN(-) ligands in the active site of [FeFe]-hydrogenases.

scientific article

Insights into the mechanism of electrocatalytic hydrogen evolution mediated by Fe2(S2C3H6)(CO)6: the simplest functional model of the Fe-hydrogenase active site

scientific article published on 01 January 2007

Isocyanide in biochemistry? A theoretical investigation of the electronic effects and energetics of cyanide ligand protonation in [FeFe]-hydrogenases

scientific article published on 12 January 2011

Mutations in the "lid" region affect chain length specificity and thermostability of a Pseudomonas fragi lipase

scientific article published in April 2005

Probing the effects of one-electron reduction and protonation on the electronic properties of the Fe-S clusters in the active-ready form of [FeFe]-hydrogenases. A QM/MM investigation

scientific article published on 14 November 2011

Proton reduction and dihydrogen oxidation on models of the [2Fe]H cluster of [Fe] hydrogenases. A density functional theory investigation

scientific article published on 01 May 2006

Reactivation of the Ready and Unready Oxidized States of [NiFe]-Hydrogenases: Mechanistic Insights from DFT Calculations

scientific article published on 21 December 2018

Speciation of copper-peptide complexes in water solution using DFTB and DFT approaches: case of the [Cu(HGGG)(Py)] complex

scientific article published on 23 May 2012

Structural and electronic properties of the [FeFe] hydrogenase H-cluster in different redox and protonation states. A DFT investigation

scientific article published on 10 June 2008

Structural insights into the active-ready form of [FeFe]-hydrogenase and mechanistic details of its inhibition by carbon monoxide

scientific article published on 04 August 2007

Structure and energetics of Fe2(CO)8 singlet and triplet electronic states

scientific article published on 08 November 2007

The cold-active lipase ofPseudomonas fragi

scientific article published on 01 July 2002

Time-dependent density functional theory study of Fe2(CO)9 low-lying electronic excited states

scientific article published on 01 November 2006

List of works by Piercarlo Fantucci