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DARIO DUCA

Curriculum and Research

DUCA DARIO

DARIO DUCA

 (CHEM-03/A)

Fisica e Chimica - Emilio Segrè

Contacts

+3909123897975

dario.duca@unipa.it

Download the curriculum in pdf file

Subjects

Academic Year Subject identification code Subject name ECTS Course of study
2024/2025 00133 CHIMICA GENERALE ED INORGANICA 10 CHIMICA
2024/2025 01925 CHIMICA INORGANICA SUPERIORE 8 CHIMICA

Publications

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