| 2025 |
Molecular dynamics and kinetic modelling of the CO and H2 oxidation pattern of a composite MnCeOx catalyst |
Articolo in rivista |
Vai |
| 2025 |
Decomposition of guaiacol on a subnanometric platinum cluster: a DFT investigation followed by microkinetic analysis |
Articolo in rivista |
Vai |
| 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 |
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 |
| 2024 |
Halloysite Clay Nanotubes for Catalytic Conversion of Biomass: Synergy between Computational Modeling and Experimental Studies |
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 |
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 |
Benzyl alcohol to benzaldehyde oxidation on MnOx clusters: Unraveling atomistic features |
Articolo in rivista |
Vai |
| 2021 |
Ultrafast Interface Charge Separation in Carbon Nanodot-Nanotube Hybrids |
Articolo in rivista |
Vai |
| 2021 |
Disclosing the emissive surface traps in green-emitting carbon nanodots |
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 |
DFT and kinetic evidences of the preferential CO oxidation pattern of manganese dioxide catalysts in hydrogen stream (PROX) |
Articolo in rivista |
Vai |
| 2020 |
Alkane dehydrogenation on defective BN quasi-molecular nanoflakes: DFT studies |
Articolo in rivista |
Vai |
| 2020 |
H2 transformations on graphene supported palladium cluster: Dft-md simulations and neb calculations |
Articolo in rivista |
Vai |
| 2020 |
DFT insights into the oxygen-assisted selective oxidation of benzyl alcohol on manganese dioxide catalysts |
Articolo in rivista |
Vai |
| 2019 |
Hydrogen Arrangements on Defective Quasi-Molecular BN Fragments |
Articolo in rivista |
Vai |
| 2018 |
DFT calculations on subnanometric metal catalysts: a short review on new supported materials |
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 |
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 |
Boron Nitride‐supported Sub‐nanometer Pd6 Clusters for Formic Acid Decomposition: A DFT Study |
Articolo in rivista |
Vai |
| 2017 |
Graph-Based Analysis of Ethylene Glycol Decomposition on a Palladium Cluster |
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 |
| 2015 |
Computational Investigation of Palladium Supported Boron Nitride Nanotube Catalysts |
Proceedings |
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 |
N-Doped Carbon Networks: Alternative Materials Tracing New Routes for Activating Molecular Hydrogen |
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 |
Shape-Dependence of Pd Nanocrystal Carburization during Acetylene Hydrogenation |
Articolo in rivista |
Vai |
| 2015 |
Modeled Catalytic Properties of MOF-Based Compounds” in “Metal-Organic Frameworks: Materials Modeling Towards Potential Engineering Applications |
Capitolo o Saggio |
Vai |
| 2015 |
DFT investigation of polyalcohols reforming on palladium cluster |
Poster pubblicato in volume |
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 |
A computational approach to study Aqueous
Phase Reforming |
Proceedings |
Vai |
| 2014 |
Hydrogen activation on N‐doped carbon networks |
Proceedings |
Vai |
| 2014 |
Structure Sensitivity of 2‐Methyl--butyn-2-ol Hydrogenation on Pd: Computational and Experimental Modeling |
Articolo in rivista |
Vai |
| 2014 |
INSIGHTS WITHIN APR PROCESS USING VDW-DF FUNCTIONAL |
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 |
The SIESTA method applied to the study of renewable fuel synthesis |
Proceedings |
Vai |
| 2014 |
The IR spectrum of adsorbates from ab initio molecular dynamics simulations |
Proceedings |
Vai |
| 2013 |
Alkali-Metal Azides Interacting with Metal–Organic Frameworks |
Articolo in rivista |
Vai |
| 2013 |
Hydrogenation of but-2-yne-1,4-diol on a palladium cluster: a computational study |
Proceedings |
Vai |
| 2013 |
Selective hydrogenation of 2-methyl-butyn-2-ol on Pd catalysts |
Proceedings |
Vai |
| 2013 |
Oxygen-Assisted Hydroxymatairesinol Dehydrogenation: A Selective Secondary-Alcohol Oxidation over a Gold Catalyst |
Articolo in rivista |
Vai |
| 2013 |
COMPUTATIONAL APPROACHES EMPLOYED IN THE SusFuelCat PROJECT |
Proceedings |
Vai |
| 2012 |
Computational approaches used in the POLYCAT EU project |
Proceedings |
Vai |
| 2012 |
Y:BaZrO3 Perovskite Compounds II: Designing Protonic Conduction by Using MD Models |
Articolo in rivista |
Vai |
| 2012 |
Propan-2-ol dehydration on H-ZSM-5 and H-Y zeolite: a DFT study |
Articolo in rivista |
Vai |
| 2012 |
MOF derivatives as cage for alkali-metal azides: a DFT study |
Proceedings |
Vai |
| 2012 |
l-Arabinose Conformers Adsorption on Ruthenium Surfaces: A DFT Study |
Articolo in rivista |
Vai |
| 2012 |
L-arabinose adsorption
on hydrogenated and hydrated ruthenium catalyst |
Proceedings |
Vai |
| 2012 |
HPS-based catalysts: a computational study |
Proceedings |
Vai |
| 2012 |
Y:BaZrO3 Perovskite Compounds I: DFT Study on the Unprotonated and Protonated Local Structures |
Articolo in rivista |
Vai |
| 2012 |
MOF DERIVATIVES AS MOLECULAR TOOLS TO TRAP METAL AZIDES |
Proceedings |
Vai |
| 2012 |
Relativistic coupled cluster calculations ofhe electronic structure of KrH+, XeH+ and RnH+ |
Articolo in rivista |
Vai |
| 2012 |
Construction and characterization of models of hypercrosslinked polystyrene |
Articolo in rivista |
Vai |
| 2011 |
IRMOF-3 Zn4O Vertices: Role in Knoevenagel Condensation |
Proceedings |
Vai |
| 2011 |
Chimica Inorganica |
Curatela |
Vai |
| 2011 |
IRMOF-3 and Knoevenagel condensation: a computational study |
Proceedings |
Vai |
| 2011 |
A DFT study of IRMOF-3 catalysed Knoevenagel condensation |
Articolo in rivista |
Vai |
| 2011 |
Synthesis, characterization and conformational analysis of
chloro-bis(glycylglycinate)germanium(IV) chloride |
Articolo in rivista |
Vai |
| 2011 |
L-Arabinose adsorption on a Ru cluster |
Proceedings |
Vai |
| 2011 |
Factors Controlling the Energy of Nitrogen Monolayer Coverage on High Surface Area Catalyst Oxide Carriers |
Articolo in rivista |
Vai |
| 2011 |
Cation Environment of BaCeO3-Based Protonic Conductors II: New Computational Models |
Articolo in rivista |
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 |
CASSCF/CASPT2 analysis of the fragmentation of H2 on a Pd4 cluster |
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 |
Computational studies on systems derived from barium zirconate perovskite structure |
Capitolo o Saggio |
Vai |
| 2010 |
Hydrogenolysis of hydroxymatairesinol on Y derived catalysts: a computational study |
Articolo in rivista |
Vai |
| 2010 |
Systematic conformational search analysis of the SRR and RRR epimers of 7-hydroxymatairesinol |
Articolo in rivista |
Vai |
| 2009 |
Confined But-2-ene catalytic isomerization inside H-ZSM-5 models: A DFT study |
Articolo in rivista |
Vai |
| 2009 |
Structural and kinetic DFT characterization of materials to rationalize catalytic performances |
Articolo in rivista |
Vai |
| 2009 |
Theoretical modeling of IRMOF-3: a computational approach on a heterogeneous Basic catalyst |
Proceedings |
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 |
Molecular-Level Characterization of Heterogeneous Catalytic Systems by Algorithmic Time Dependent Monte Carlo |
Articolo in rivista |
Vai |
| 2009 |
Adsorbed CO on group 10 metal fragments: A DFT study |
Articolo in rivista |
Vai |
| 2009 |
Cation Environment in BaCeO3-Based Protonic Conductors: a Computational Study |
Articolo in rivista |
Vai |
| 2008 |
Tailored nanosized metal catalysts for improving activity and selectivity via engineering of their structure and local environment - NANOCAT PUBLISHABLE REPORT |
Monografia |
Vai |
| 2008 |
Propan-2-ol dehydration on acidic zeolite fragments: a DFT study |
Proceedings |
Vai |
| 2008 |
Studio teorico della reazione di idroisomerizzazione del cis-butene su cluster di palladio supportato |
Proceedings |
Vai |
| 2007 |
IDEA: interface dynamics and energetics algorithm |
Articolo in rivista |
Vai |
| 2007 |
H-ZSM-5 Modified Zeolite: Quantum Chemical Models of Acidic Sites |
Articolo in rivista |
Vai |
| 2007 |
Grid time dependent Monte Carlo simulations of nano catalytic systems |
Proceedings |
Vai |
| 2007 |
Quantum chemical models of acidic sites in H-ZSM-5 zeolites |
Proceedings |
Vai |
| 2007 |
Adsorption and reaction of small molecules on palladium clusters: DFT studies |
Proceedings |
Vai |
| 2007 |
DFT study of reduction reactions on a palladium cluster supported on a carbon nanotube |
Proceedings |
Vai |
| 2007 |
Catalysis in confined spaces: computational study of H-ZSM5 zeolite reactivity |
Proceedings |
Vai |
| 2007 |
Modeling of catalytic materials: advances in studying different supports |
Proceedings |
Vai |
| 2006 |
Theoretical study of a palladium cluster on carbonaceous supports |
Proceedings |
Vai |
| 2006 |
Catalytic activity of T22 H-ZSM-5 zeolite on the trans–cis 2-butene isomerization |
Proceedings |
Vai |
| 2006 |
CO on Nickel: some computational insights about steric hindrance in loaded surfaces |
Proceedings |
Vai |
| 2006 |
Computational Aspects in heterogeneous nano-catalysis |
Capitolo o Saggio |
Vai |
| 2006 |
Information science and computational methods in the modern chemistry education |
Proceedings |
Vai |
| 2006 |
DFT study of but-2-ene isomerization on H-ZSM-5 modified catalyst |
Proceedings |
Vai |
| 2006 |
Studi computazionali di proprietà catalitiche di zeoliti acide |
Proceedings |
Vai |
| 2005 |
Curriculum didattico del Chimico Moderno: Discipline Informatiche e Computazionali |
Proceedings |
Vai |
| 2005 |
BUTENE/H-ZSM-5:STUDIO COMPUTAZIONALE DI MODELLI DI SUPERFICIE E CATALITICI. |
Proceedings |
Vai |
| 2005 |
Conformational analysis and DFT calculations of 8 alpha-hydroxy-germacradiene-6,12-olide derivatives |
Articolo in rivista |
Vai |
| 2005 |
CO on Ni group metals: a theoretical study |
Proceedings |
Vai |
| 2005 |
Metodi quantomeccanici e Monte Carlo applicati a sistemi nanostrutturati |
Proceedings |
Vai |
| 2005 |
X-ray absorption spectra of Cu(II)- and Cu(III)- complexes of N,N’-1,2-phenylenebis(2-mercapto-2-methyl-propionamide) |
Articolo in rivista |
Vai |
| 2005 |
Hydro-dimerization of PtCl2(C2H4)2 : model reaction to capture details on catalytic mechanisms |
Articolo in rivista |
Vai |
| 2004 |
A new algorithm to explain adsorption-desorption processes on metal surfaces |
Proceedings |
Vai |
| 2004 |
Comparison of different theory models and basis sets in the calculation of 13C NMR chemical shifts natural products |
Articolo in rivista |
Vai |
| 2004 |
SCSA Code: Applications on the Cyclopeptide Renieramide |
Articolo in rivista |
Vai |
| 2004 |
Helicopter rotation of CO on metal surfaces: a quantum mechanichs study |
Proceedings |
Vai |
| 2001 |
Computational study of dimethyl- and trimethyl-tin(IV) complexes of porphyrin derivatives |
Articolo in rivista |
Vai |
