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DARIO DUCA

Pubblicazioni

Data Titolo Tipologia Scheda
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
2020 Alkane dehydrogenation on defective BN quasi-molecular nanoflakes: DFT studies 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 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 H2 hitting on graphene supported palladium cluster: molecular dynamics simulations 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 study of metal-free N-doped carbon networks as hydrogenation catalysts Proceedings (TIPOLOGIA NON ATTIVA) Vai
2015 DFT investigation of polyalcohols reforming on palladium cluster Proceedings (TIPOLOGIA NON ATTIVA) Vai
2015 Palladium clusters on BNNT as catalysts for biomass conversion Proceedings (TIPOLOGIA NON ATTIVA) Vai
2015 Computational Investigation of Palladium Supported Boron Nitride Nanotube Catalysts Proceedings (TIPOLOGIA NON ATTIVA) Vai
2015 NAOs and vdW‐DF for simulating co‐adsorption of water and polyols on metal surfaces Proceedings (TIPOLOGIA NON ATTIVA) Vai
2015 Shape-Dependence of Pd Nanocrystal Carburization during Acetylene Hydrogenation Articolo in rivista 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 Proceedings (TIPOLOGIA NON ATTIVA) Vai
2015 Growth of Palladium Clusters on a Boron Nitride Nanotube Support Proceedings (TIPOLOGIA NON ATTIVA) Vai
2015 Modeled Catalytic Properties of MOF-Based Compounds” in “Metal-Organic Frameworks: Materials Modeling Towards Potential Engineering Applications Capitolo o Saggio Vai
2015 Investigation of Polyol Adsorption on Ru, Pd, and Re Using vdW Density Functionals Articolo in rivista Vai
2014 Computation of adsorbate IR spectrum by means of ab initio molecular dynamics Proceedings (TIPOLOGIA NON ATTIVA) Vai
2014 Computational Investigation of Alkynols and alkyndiols Hydrogenation on a Palladium Cluster Articolo in rivista Vai
2014 The IR spectrum of adsorbates from ab initio molecular dynamics simulations Proceedings (TIPOLOGIA NON ATTIVA) Vai
2014 A computational approach to study Aqueous Phase Reforming Proceedings (TIPOLOGIA NON ATTIVA) Vai
2014 INSIGHTS WITHIN APR PROCESS USING VDW-DF FUNCTIONAL Proceedings (TIPOLOGIA NON ATTIVA) 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 (TIPOLOGIA NON ATTIVA) Vai
2014 The SIESTA method applied to the study of renewable fuel synthesis Proceedings (TIPOLOGIA NON ATTIVA) Vai
2013 Selective hydrogenation of 2-methyl-butyn-2-ol on Pd catalysts Proceedings (TIPOLOGIA NON ATTIVA) 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 (TIPOLOGIA NON ATTIVA) Vai
2013 COMPUTATIONAL APPROACHES EMPLOYED IN THE SusFuelCat PROJECT Proceedings (TIPOLOGIA NON ATTIVA) Vai
2013 Oxygen-Assisted Hydroxymatairesinol Dehydrogenation: A Selective Secondary-Alcohol Oxidation over a Gold Catalyst Articolo in rivista Vai
2012 Computational approaches used in the POLYCAT EU project Proceedings (TIPOLOGIA NON ATTIVA) Vai
2012 L-arabinose adsorption on hydrogenated and hydrated ruthenium catalyst Proceedings (TIPOLOGIA NON ATTIVA) Vai
2012 MOF derivatives as cage for alkali-metal azides: a DFT study Proceedings (TIPOLOGIA NON ATTIVA) Vai
2012 Propan-2-ol dehydration on H-ZSM-5 and H-Y zeolite: a DFT study Articolo in rivista Vai
2012 Construction and characterization of models of hypercrosslinked polystyrene Articolo in rivista Vai
2012 Relativistic coupled cluster calculations ofhe electronic structure of KrH+, XeH+ and RnH+ Articolo in rivista Vai
2012 Y:BaZrO3 Perovskite Compounds I: DFT Study on the Unprotonated and Protonated Local Structures Articolo in rivista Vai
2012 Y:BaZrO3 Perovskite Compounds II: Designing Protonic Conduction by Using MD Models Articolo in rivista Vai
2012 MOF DERIVATIVES AS MOLECULAR TOOLS TO TRAP METAL AZIDES Proceedings (TIPOLOGIA NON ATTIVA) Vai
2012 l-Arabinose Conformers Adsorption on Ruthenium Surfaces: A DFT Study Articolo in rivista Vai
2012 HPS-based catalysts: a computational study Proceedings (TIPOLOGIA NON ATTIVA) Vai
2011 IRMOF-3 Zn4O Vertices: Role in Knoevenagel Condensation Proceedings (TIPOLOGIA NON ATTIVA) Vai
2011 IRMOF-3 and Knoevenagel condensation: a computational study Proceedings (TIPOLOGIA NON ATTIVA) Vai
2011 Factors Controlling the Energy of Nitrogen Monolayer Coverage on High Surface Area Catalyst Oxide Carriers Articolo in rivista Vai
2011 A DFT study of IRMOF-3 catalysed Knoevenagel condensation 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
2011 Chimica Inorganica Curatela Vai
2011 L-Arabinose adsorption on a Ru cluster Proceedings (TIPOLOGIA NON ATTIVA) Vai
2011 Synthesis, characterization and conformational analysis of chloro-bis(glycylglycinate)germanium(IV) chloride Articolo in rivista Vai
2010 Systematic conformational search analysis of the SRR and RRR epimers of 7-hydroxymatairesinol 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
2009 Structural and kinetic DFT characterization of materials to rationalize catalytic performances Articolo in rivista Vai
2009 Cation Environment in BaCeO3-Based Protonic Conductors: a Computational Study Articolo in rivista 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 (TIPOLOGIA NON ATTIVA) Vai
2009 Adsorbed CO on group 10 metal fragments: A DFT study 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 Confined But-2-ene catalytic isomerization inside H-ZSM-5 models: A DFT 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 Studio teorico della reazione di idroisomerizzazione del cis-butene su cluster di palladio supportato Proceedings (TIPOLOGIA NON ATTIVA) Vai
2008 Propan-2-ol dehydration on acidic zeolite fragments: a DFT study Proceedings (TIPOLOGIA NON ATTIVA) Vai
2007 IDEA: interface dynamics and energetics algorithm Articolo in rivista Vai
2007 Grid time dependent Monte Carlo simulations of nano catalytic systems Proceedings (TIPOLOGIA NON ATTIVA) Vai
2007 Quantum chemical models of acidic sites in H-ZSM-5 zeolites Proceedings (TIPOLOGIA NON ATTIVA) Vai
2007 H-ZSM-5 Modified Zeolite: Quantum Chemical Models of Acidic Sites Articolo in rivista Vai
2007 Catalysis in confined spaces: computational study of H-ZSM5 zeolite reactivity Proceedings (TIPOLOGIA NON ATTIVA) Vai
2007 Modeling of catalytic materials: advances in studying different supports Proceedings (TIPOLOGIA NON ATTIVA) Vai
2007 Adsorption and reaction of small molecules on palladium clusters: DFT studies Proceedings (TIPOLOGIA NON ATTIVA) Vai
2007 DFT study of reduction reactions on a palladium cluster supported on a carbon nanotube Proceedings (TIPOLOGIA NON ATTIVA) Vai
2006 Computational Aspects in heterogeneous nano-catalysis Capitolo o Saggio Vai
2006 Studi computazionali di proprietà catalitiche di zeoliti acide Proceedings (TIPOLOGIA NON ATTIVA) Vai
2006 CO on Nickel: some computational insights about steric hindrance in loaded surfaces Proceedings (TIPOLOGIA NON ATTIVA) Vai
2006 Theoretical study of a palladium cluster on carbonaceous supports Proceedings (TIPOLOGIA NON ATTIVA) Vai
2006 DFT study of but-2-ene isomerization on H-ZSM-5 modified catalyst Proceedings (TIPOLOGIA NON ATTIVA) Vai
2006 Information science and computational methods in the modern chemistry education Proceedings (TIPOLOGIA NON ATTIVA) Vai
2006 Catalytic activity of T22 H-ZSM-5 zeolite on the trans–cis 2-butene isomerization Proceedings (TIPOLOGIA NON ATTIVA) Vai
2005 Hydro-dimerization of PtCl2(C2H4)2 : model reaction to capture details on catalytic mechanisms Articolo in rivista Vai
2005 BUTENE/H-ZSM-5:STUDIO COMPUTAZIONALE DI MODELLI DI SUPERFICIE E CATALITICI. Proceedings (TIPOLOGIA NON ATTIVA) Vai
2005 Metodi quantomeccanici e Monte Carlo applicati a sistemi nanostrutturati Proceedings (TIPOLOGIA NON ATTIVA) Vai
2005 Curriculum didattico del Chimico Moderno: Discipline Informatiche e Computazionali Proceedings (TIPOLOGIA NON ATTIVA) 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 CO on Ni group metals: a theoretical study Proceedings (TIPOLOGIA NON ATTIVA) Vai
2005 Conformational analysis and DFT calculations of 8 alpha-hydroxy-germacradiene-6,12-olide derivatives Articolo in rivista Vai
2004 A new algorithm to explain adsorption-desorption processes on metal surfaces Proceedings (TIPOLOGIA NON ATTIVA) Vai
2004 Helicopter rotation of CO on metal surfaces: a quantum mechanichs study Proceedings (TIPOLOGIA NON ATTIVA) 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