| 2024 |
GrafeoPlad Palladium: Insight on Structure and Activity of a New Catalyst Series of Broad Scope |
Articolo in rivista |
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| 2024 |
Density functional theory methods applied to homogeneous and heterogeneous catalysis: a short review and a practical user guide |
Review essay (rassegna critica) |
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| 2024 |
Triplet Excited State Mechanistic Study of meso‐Substituted Methylthio Bodipy Derivative: Time‐Resolved Optical and Electron Paramagnetic Resonance Spectral Studies |
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| 2023 |
How the Metal Ion Affects the 1H NMR Chemical Shift Values of Schiff Base Metal Complexes: Rationalization by DFT Calculations |
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| 2023 |
Electron-Poor Acridones and Acridiniums as Super Photooxidants in Molecular Photoelectrochemistry by Unusual Mechanisms |
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| 2023 |
Gallium Nitride-based Materials as Promising Catalysts for CO2 Reduction: A DFT Study on the Effect of CO2 Coverage and the Incorporation of Mg Doping or Substitutional In |
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| 2023 |
Carbon Dioxide Cycloaddition to Epoxides Promoted by Nicotinamidium Halide Catalysts: A DFT Investigation |
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| 2023 |
Elucidation of single atom catalysts for energy and sustainable chemical production: Synthesis, characterization and frontier science |
Review essay (rassegna critica) |
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| 2023 |
Observation of Long-Lived Charge-Separated States in Anthraquinone-Phenothiazine Electron Donor-Acceptor Dyads: Transient Optical and Electron Paramagnetic Resonance Spectroscopic Studies |
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| 2023 |
Insights into the mechanistic CO2 conversion to methanol on single Ru atom anchored on MoS2 monolayer |
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| 2023 |
In-depth DFT insights into the crucial role of hydrogen bonding network in CO2 fixation into propylene oxide promoted by Biomass-Derived deep eutectic solvents |
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| 2022 |
Dinuclear Ruthenium(II)-Pyrrolide Complexes Linked by Different Organic Units as PDT Photosensitizers: Computational Study of the Linker Influence on the Photophysical Properties* |
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| 2022 |
DFT Study of GaN Clusters Decorated with Rh and Pt Nanoparticles for the Photochemical Reduction of CO2 |
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| 2021 |
Photochemical CO2conversion on pristine and Mg-doped gallium nitride (GaN): A comprehensive DFT study based on a cluster model approach |
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| 2021 |
Mechanistic investigation on ethanol-to-butadiene conversion reaction over metal oxide clusters |
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| 2021 |
Hydrogenation of CO2to methanol by the diphosphine-ruthenium(ii) cationic complex: a DFT investigation to shed light on the decisive role of carboxylic acids as promoters |
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| 2021 |
d-Glucose Adsorption on the TiO2 Anatase (100) Surface: A Direct Comparison Between Cluster-Based and Periodic Approaches |
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| 2021 |
Hole-mediated photoredox catalysis: Tris(: P-substituted)biarylaminium radical cations as tunable, precomplexing and potent photooxidants |
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| 2020 |
Cyclic Carbonate Formation from Epoxides and CO2Catalyzed by Sustainable Alkali Halide-Glycol Complexes: A DFT Study to Elucidate Reaction Mechanism and Catalytic Activity |
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| 2019 |
Mechanistic Details on the Conversion of Si–O to Si–C Bonds Using Metal Hydrides: A Density Functional Theory Study |
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| 2018 |
Alkoxysilane production from silica and dimethylcarbonate catalyzed by alkali bases: A quantum chemical investigation of the reaction mechanism |
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| 2017 |
Experimental and Theoretical Investigation on the Catalytic Generation of Environmentally Persistent Free Radicals from Benzene |
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| 2017 |
Practical cluster models for a layered β-NiOOH material |
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| 2016 |
Electronic Properties of Pure and Fe-Doped β-Ni(OH)2: New Insights Using Density Functional Theory with a Cluster Approach |
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| 2016 |
Computational Insight on CO2 Fixation to Produce Styrene Carbonate Assisted by a Single-Center Aluminum(III) Catalyst and Quaternary Ammonium Salts |
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| 2016 |
Three fundamental questions on one of our best water oxidation catalysts: a critical perspective |
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| 2014 |
The role of chelating phosphine rhodium complexes in dehydrocoupling reactions of amine-boranes: A theoretical investigation attempting to rationalize the observed behaviors |
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| 2014 |
Hydrogen release from dialkylamine-boranes promoted by Mg and Ca complexes: A DFT analysis of the reaction mechanism |
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| 2012 |
Charge transport in poly-imidazole membranes: A fresh appraisal of the Grotthuss mechanism |
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| 2011 |
Do rhodium bis(σ-amine-borane) complexes play a role as intermediates in dehydrocoupling reactions of amine-boranes? |
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| 2011 |
Which one among the Pt-containing anticancer drugs more easily forms monoadducts with G and A DNA bases? A comparative study among oxaliplatin, nedaplatin, and carboplatin |
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