| 2025 |
Decomposition of guaiacol on a subnanometric platinum cluster: a DFT investigation followed by microkinetic analysis |
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| 2025 |
Molecular dynamics and kinetic modelling of the CO and H2 oxidation pattern of a composite MnCeOx catalyst |
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| 2024 |
Computational investigation of isoeugenol transformations on a platinum cluster—II: Deoxygenation through hydrogenation to propylcyclohexane |
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| 2024 |
Quantum extreme learning of molecular potential energy surfaces and force fields |
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| 2024 |
CO-PROX on MnO2 catalysts: DFT-based microkinetic and experimental macrokinetic approaches |
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| 2024 |
DFT study on zeolites’ intrinsic Brønsted acidity: The case of BEA |
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| 2024 |
Modified Halloysite as Catalyst for the Conversion of Hydroxymethylfurfural to Furandicarboxylic Acid: A DFT Investigation |
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| 2023 |
A computational and experimental investigation of halloysite silicic surface modifications after alkaline treatment |
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| 2023 |
DFT insights into competing mechanisms of guaiacol hydrodeoxygenation on a platinum cluster |
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| 2023 |
Butene Isomerization on Palladium Surfaces: Time-Dependent Monte Carlo Studies |
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| 2023 |
DFT Study of Pt Particle Growth inside β-Zeolite Cages |
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| 2023 |
A computational and experimental investigation of the anchoring of organosilanes on the halloysite silicic surface |
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| 2022 |
Empathes: A general code for nudged elastic band transition states search |
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| 2020 |
H2 transformations on graphene supported palladium cluster: Dft-md simulations and neb calculations |
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