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