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FRANCESCO FERRANTE

Curriculum and Research

FERRANTE FRANCESCO

FRANCESCO FERRANTE

 (CHEM-02/A)

Fisica e Chimica - Emilio Segrè

Contacts

+3909123897979

francesco.ferrante@unipa.it

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Subjects

Academic Year Subject identification code Subject name ECTS Course of study
2024/2025 01788 CHIMICA 6 SCIENZE FISICHE
2024/2025 09553 CHIMICA FISICA III (MODULO) 6 CHIMICA
2024/2025 16581 CHIMICA TEORICA E COMPUTAZIONALE 8 CHIMICA

Publications

Date Title Type Record
2024 DFT study on zeolites’ intrinsic Brønsted acidity: The case of BEA Articolo in rivista Go to
2024 CO-PROX on MnO2 catalysts: DFT-based microkinetic and experimental macrokinetic approaches Articolo in rivista Go to
2024 Synthesis, structural and computational study, DNA binding and cytotoxic activity of Cu(II) complexes of 6- and 7-chloro-2-oxo-1,2-dihydroquinoline-3-carbaldehyde-2-furoyl-hydrazones Articolo in rivista Go to
2024 Advancing SeNP synthesis: Innovative confined environments for enhanced stability and size control Articolo in rivista Go to
2024 Modified Halloysite as Catalyst for the Conversion of Hydroxymethylfurfural to Furandicarboxylic Acid: A DFT Investigation Articolo in rivista Go to
2024 Computational investigation of isoeugenol transformations on a platinum cluster—II: Deoxygenation through hydrogenation to propylcyclohexane Articolo in rivista Go to
2023 A computational and experimental investigation of the anchoring of organosilanes on the halloysite silicic surface Articolo in rivista Go to
2023 Butene Isomerization on Palladium Surfaces: Time-Dependent Monte Carlo Studies Articolo in rivista Go to
2023 A computational and experimental investigation of halloysite silicic surface modifications after alkaline treatment Articolo in rivista Go to
2023 DFT Study of Pt Particle Growth inside β-Zeolite Cages Articolo in rivista Go to
2023 Computational Chemistry Tools for Atomic Level Investigation of Clay Composites Capitolo o Saggio Go to
2023 DFT insights into competing mechanisms of guaiacol hydrodeoxygenation on a platinum cluster Articolo in rivista Go to
2022 Computational investigation of isoeugenol transformations on a platinum cluster – I: Direct deoxygenation to propylcyclohexane Articolo in rivista Go to
2022 Empathes: A general code for nudged elastic band transition states search Articolo in rivista Go to
2021 Biogenic selenium nanoparticles: A fine characterization to unveil their thermodynamic stability Articolo in rivista Go to
2021 Disclosing the emissive surface traps in green-emitting carbon nanodots Articolo in rivista Go to
2021 Structural, energetic and kinetic database of catalytic reactions: Benzyl alcohol to benzaldehyde oxidation on MnOx clusters Articolo in rivista Go to
2021 Ultrafast Interface Charge Separation in Carbon Nanodot-Nanotube Hybrids Articolo in rivista Go to
2021 Benzyl alcohol to benzaldehyde oxidation on MnOx clusters: Unraveling atomistic features Articolo in rivista Go to
2021 DFT and kinetic evidences of the preferential CO oxidation pattern of manganese dioxide catalysts in hydrogen stream (PROX) Articolo in rivista Go to
2020 Tributyltin(IV) ferulate, a novel synthetic ferulic acid derivative, induces autophagic cell death in colon cancer cells: From chemical synthesis to biochemical effects Articolo in rivista Go to
2020 H2 transformations on graphene supported palladium cluster: Dft-md simulations and neb calculations Articolo in rivista Go to
2020 Computational study of water adsorption on halloysite nanotube in different pH environments Articolo in rivista Go to
2020 DFT insights into the oxygen-assisted selective oxidation of benzyl alcohol on manganese dioxide catalysts Articolo in rivista Go to
2019 Halloysite Nanotubes and Metal Corrosion Inhibitors: A Computational and Experimental Study Articolo in rivista Go to
2018 In situ ATR-IR studies in aqueous phase reforming of hydroxyacetone on Pt/ZrO2and Pt/AlO(OH) catalysts: The role of aldol condensation Articolo in rivista Go to
2017 The complete basis set Full-CI roto-vibrational spectroscopic constants of AlH, AlH+ and AlH - Articolo in rivista Go to
2017 H2 hitting on graphene supported palladium cluster: molecular dynamics simulations Articolo in rivista Go to
2017 A Combined Theoretical and Experimental Approach for Platinum Catalyzed 1,2-Propanediol Aqueous Phase Reforming Articolo in rivista Go to
2017 Graph-Based Analysis of Ethylene Glycol Decomposition on a Palladium Cluster Articolo in rivista Go to
2017 Supramolecular complexes formed by dimethoxypillar[5]arenes and imidazolium salts: A joint experimental and computational investigation Articolo in rivista Go to
2017 Adsorption Studies of Molecules on the Halloysite Surfaces: A Computational and Experimental Investigation Articolo in rivista Go to
2016 Growth of sub-nanometric palladium clusters on boron nitride nanotubes: A DFT study Articolo in rivista Go to
2016 α-d-Glucopyranose Adsorption on a Pd30 Cluster Supported on Boron Nitride Nanotube Articolo in rivista Go to
2016 Density Functional Theory Investigation on the Nucleation of Homo- and Heteronuclear Metal Clusters on Defective Graphene Articolo in rivista Go to
2016 DFT calculation of NMR delta(Cd-113) in cadmium complexes Articolo in rivista Go to
2015 Computational Investigation of Palladium Supported Boron Nitride Nanotube Catalysts Proceedings Go to
2015 Symmetric naphthalenediimidequaterthiophenes for electropolymerized electrochromic thin films Articolo in rivista Go to
2015 NAOs and vdW‐DF for simulating co‐adsorption of water and polyols on metal surfaces Poster pubblicato in volume Go to
2015 Palladium clusters on BNNT as catalysts for biomass conversion Poster pubblicato in volume Go to
2015 Growth of Palladium Clusters on a Boron Nitride Nanotube Support Poster pubblicato in volume Go to
2015 Computational study of metal-free N-doped carbon networks as hydrogenation catalysts Poster pubblicato in volume Go to
2015 pi-Conjugated diimidazolium salts: rigid structure to obtain organized materials Articolo in rivista Go to
2015 Modeling of the Halloysite Spiral Nanotube Articolo in rivista Go to
2015 Theoretical Investigation of Aqueous Phase Reforming of 1,2 Propanediol over a Pt catalyst Poster pubblicato in volume Go to
2015 Synthesis, chemical characterization, computational studies and biological activity of organotin(IV) compounds interacting with enzymes involoved in epigenetic regulation. New and potential methodologies for studying molecular interactions Poster pubblicato in volume Go to
2015 Synthesis, chemical characterization, computational studies and biological activity of new DNA methyltransferases (DNMTs) specific inhibitor. Epigenetic regulation as a new and potential approach to cancer therapy. Articolo in rivista Go to
2015 DFT investigation of polyalcohols reforming on palladium cluster Poster pubblicato in volume Go to
2015 N-Doped Carbon Networks: Alternative Materials Tracing New Routes for Activating Molecular Hydrogen Articolo in rivista Go to
2015 Investigation of Polyol Adsorption on Ru, Pd, and Re Using vdW Density Functionals Articolo in rivista Go to
2014 Computational Investigation of Alkynols and alkyndiols Hydrogenation on a Palladium Cluster Articolo in rivista Go to
2014 Computation of adsorbate IR spectrum by means of ab initio molecular dynamics Proceedings Go to
2014 Symmetric Naphthalenediimidethiophene Systems for Electrochromic Devices Proceedings Go to
2014 Studio della reazione di Grignard su derivati dell'acido ursolico Proceedings Go to
2014 RADICAL CYCLIZATION AND 1,5-HYDROGEN TRANSFER IN SELECTED AROMATIC DIAZONIUM SALTS Articolo in rivista Go to
2014 The IR spectrum of adsorbates from ab initio molecular dynamics simulations Proceedings Go to
2014 Density Functional Theory Investigation on the Nucleation and Growth of Small Palladium Clusters on a Hyper-Cross-Linked Polystyrene Matrix Articolo in rivista Go to
2014 Structure Sensitivity of 2‐Methyl--butyn-2-ol Hydrogenation on Pd: Computational and Experimental Modeling Articolo in rivista Go to
2014 Hydrogen activation on N‐doped carbon networks Proceedings Go to
2013 Hydrogenation of but-2-yne-1,4-diol on a palladium cluster: a computational study Proceedings Go to
2013 MODELING OF SPIRAL HALLOYSITE NANOTUBES Proceedings Go to
2013 The Gelling Ability of Some Diimidazolium Salts: Effect of Isomeric Substitution of the Cation and Anion Articolo in rivista Go to
2013 ELECTRODEPOSITION OF NOVEL POLY(NAPHTHALENEDIIMIDE-QUATERTHIOPHENE) THIN FILMS AND APPLICATIONS IN PLASTIC OPTOELECTRONICS DEVICES Proceedings Go to
2013 Selective hydrogenation of 2-methyl-butyn-2-ol on Pd catalysts Proceedings Go to
2013 COMPUTATIONAL APPROACHES EMPLOYED IN THE SusFuelCat PROJECT Proceedings Go to
2013 Oxygen-Assisted Hydroxymatairesinol Dehydrogenation: A Selective Secondary-Alcohol Oxidation over a Gold Catalyst Articolo in rivista Go to
2013 Clay nanotubes for designing eco-compatible smart materials Proceedings Go to
2013 Poly(naphthalenediimidequaterthiophene):Poly(hexyilthiophene) Heterojunctions. Efficient Polymer-to-Polymer Electron Transfer Interfaces Proceedings Go to
2013 A DFT study of the vicinal 3J(119Sn,13C) and 3J(119Sn,1H) coupling constants in trimethyl- and chlorodimethylstannyl propanoates Articolo in rivista Go to
2012 Computational approaches used in the POLYCAT EU project Proceedings Go to
2012 Relativistic coupled cluster calculations ofhe electronic structure of KrH+, XeH+ and RnH+ Articolo in rivista Go to
2012 Construction and characterization of models of hypercrosslinked polystyrene Articolo in rivista Go to
2012 HPS-based catalysts: a computational study Proceedings Go to
2011 Synthesis, chemical characterization and preliminary in vitro antitumor activity evaluation of new ruthenium(II) complexes with sugar derivatives Articolo in rivista Go to
2011 Factors Controlling the Energy of Nitrogen Monolayer Coverage on High Surface Area Catalyst Oxide Carriers Articolo in rivista Go to
2011 ORGANOBORON POLYMERS FOR HIGH-EFFICIENCY FLEXIBLE SOLAR CELLS Proceedings Go to
2011 studio della reattività del bromuro di 2-piridilmagnesio Proceedings Go to
2011 The chemistry of acetone at extreme conditions by density functional molecular dynamics simulations Articolo in rivista Go to
2011 Theoretical investigation of magnetic properties in Cu(II) complexes with bridging azide ions Proceedings Go to
2011 Butene Isomerization and Double-Bond Migration on the H-ZSM-5 Outer Surface: A Density Functional Theory Study Articolo in rivista Go to
2010 A DFT study of the Karplus-type dependence of vicinal 3J(Sn–C-X-C), X=N,O,S, in organotin(IV) compounds: application to conformationally flexible systems Articolo in rivista Go to
2010 Matrix isolation studies on the co-condensation reactions of molecular SiO and GeO: the characterisation of the novel cyclic species SiGeO2, Si2GeO3 and SiGe2O3 Articolo in rivista Go to
2010 DFT studies on catalytic properties of isolated and carbon nanotube supported Pd9 cluster. Part II. Hydro-isomerization of butene isomers Articolo in rivista Go to
2010 Synthesis and structural characterisation of germanium(II) halide complexes with neutral N-donor ligands Articolo in rivista Go to
2010 CASSCF/CASPT2 analysis of the fragmentation of H2 on a Pd4 cluster Articolo in rivista Go to
2010 Organoboron Polymers for Photovoltaic Bulk Heterojunctions Articolo in rivista Go to
2009 Bulk heterojunctions by boramers for plastic photovoltaics Proceedings Go to
2009 Molecular-Level Characterization of Heterogeneous Catalytic Systems by Algorithmic Time Dependent Monte Carlo Articolo in rivista Go to
2009 Karplus-type dependence of vicinal 119Sn-13C and 119Sn-1H spin-spin couplings in organotin(IV) derivatives: a DFT study Articolo in rivista Go to
2009 Eterogiunzioni bulk a base di polimeri di borani per celle fotovoltaiche flessibili Proceedings Go to
2009 Structural and kinetic DFT characterization of materials to rationalize catalytic performances Articolo in rivista Go to
2009 Theoretical modeling of IRMOF-3: a computational approach on a heterogeneous Basic catalyst Proceedings Go to
2009 Flexible solar cells by organoboron polymers Proceedings Go to
2009 Geminal Ionic Liquids: A Combined Approach to Investigate their Tridimensional Structure Articolo in rivista Go to
2009 DFT Studies on Catalytic Properties of Isolated and Carbon Nanotube Supported Pd9 Cluster – I: Adsorption, Fragmentation and Diffusion of Hydrogen Articolo in rivista Go to
2009 Matrix Isolation Studies and DFT Calculations on Molecular Alkali Metal Bromates Articolo in rivista Go to
2008 DFT calculation of 1J(119Sn,13C) and 2J(119Sn,1H) coupling constants in di- and trimethyltin(IV) compounds Articolo in rivista Go to
2008 Synthesis, Structures and DFT Calculations on Alkaline-Earth Metal Azide-Crown Ether Complexes Articolo in rivista Go to
2008 Studio teorico sul confinamento delle azidi di metalli alcalino-terrosi nella cavità di un aggregato tubolare ciclopeptidico Proceedings Go to
2008 Study of percolation and clustering in supercritical water-CO2 mixtures Articolo in rivista Go to
2008 Fragmentations and reactions of protonated O,O-dimethyl ethylphosphonate and some isotopomers produced by electrospray ionisation in an ion trap mass spectrometer Articolo in rivista Go to
2008 Computational study on cesium azide trapped in a cyclopeptidic tubular structure Articolo in rivista Go to
2008 Studio teorico della reazione di idroisomerizzazione del cis-butene su cluster di palladio supportato Proceedings Go to
2007 DFT study of reduction reactions on a palladium cluster supported on a carbon nanotube Proceedings Go to
2007 Catalytic Supported System Modelled by Computational Approaches Proceedings Go to
2007 Modeling of catalytic materials: advances in studying different supports Proceedings Go to
2007 Adsorption and reaction of small molecules on palladium clusters: DFT studies Proceedings Go to
2007 Solution structure of R2Sn(IV)-β-N-Acetyl-Neuraminate (R=Me, Bu) complexes in D2O and DMSO-d6: experimental NMR and DFT computational study. Articolo in rivista Go to
2007 Hydrogen on palladium clusters: a quantum chemical study Proceedings Go to
2007 Recent results on DFT calculation of 119Sn NMR parameters for organotin(IV) derivatives in coordinating solvents Proceedings Go to
2007 Theoretical study of the interaction between sodium ion and a cyclopeptidic tubular structure Articolo in rivista Go to
2006 Unexpected structural diversity in alkaly-metal azide-crown ether complexes: synthesis, X-ray structures and quantum chemical calculations Articolo in rivista Go to
2006 Theoretical study of a palladium cluster on carbonaceous supports Proceedings Go to
2006 Studio teorico dell’interazione host-guest fra un sistema tubolare ciclopeptidico e la cesio azide Proceedings Go to
2006 Microscopic structure of H2O–CO2 mixtures in supercritical conditions Proceedings Go to
2006 Characterisation and reactions of molecular cesium azide Proceedings Go to
2006 Investigation of the aqueous transmetalation of pi-allylpalladium with indium: some theoretical and experimental evidence about the nature of allylindium intermediates Articolo in rivista Go to
2006 The characterization of molecular alkaly metal azides Articolo in rivista Go to
2005 Theoretical study of the interaction between an organic tubular structure and the Na+ ion Proceedings Go to
2005 Investigation of the acqueous transmetalation of pi-allylpalladium with indium: some theoretical and experimental evidence about the nature of allylindium intermediates Proceedings Go to
2005 Theoretical study of the insertion of sodium ion into organic tubular structures Proceedings Go to
2005 Fragmentations and reactions of some isotopically labelled dimethyl methylphosphono and trimethyl phosphoro thiolates and thionates studied by Electrospray Ionisation/Ion Trap Mass Spectrometry Articolo in rivista Go to
2005 Fragmentation and reactions of the organophosphate insecticide Diazinon and its oxygen analogue Diaxonon studied by electrospray ionisation ion trap spectrometry Articolo in rivista Go to
2005 Time evolution of size and polydispersity of an ensemble of nanoparticles growing in the confined space of AOT reversed micelles by computer simulations Articolo in rivista Go to
2005 Synthesis and characterization of some new ruthenium complexes with ligands of biological interest Proceedings Go to
2005 A Multiconfigurational Theoretical Study of the Octamethyldimetalates of Cr(II), Mo(II), and Re(III): Revisiting the Correlation Between M-M Bond Length and the delta-delta* Transition Energy Articolo in rivista Go to
2004 A new suggested class of organic tubular structures Articolo in rivista Go to
2004 Theoretical designing of new organic tubular structures Articolo in rivista Go to
2004 Simulazione del trasporto dello ione Na+ attraverso un aggregato tubolare ciclopeptidico Proceedings Go to
2004 119Sn NMR Ccomputational study of Dimethyltin(IV) - D-ribonic Acid and Dimethyltin(IV) - N-Acetylneuraminic acid complexes Proceedings Go to
2004 An ab-initio and DFT study of the fragmentation and isomerisation of MeP(O)(OMe)+ Articolo in rivista Go to