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the use of excited-state methods (TD-DFT, ADC(2), etc.) to explore the relationships between the molecular structures, photoinduced electron transfer (PeT), and chirality in strong connexion with
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liquid environment. 1) Molecular Modeling - Study of interactions between MnO₂ and ionic liquids using Density Functional Theory (DFT) and Reactive Molecular Dynamics (ReaxFF). - Analysis of oxidation
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(DFT) and Energy Decomposition Analysis will be applied to model dissociation processes and reaction mechanisms, allowing for direct comparison with experimental data. Kinetic modeling using RRKM theory
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(DFT) and Energy Decomposition Analysis will be applied to model dissociation processes and reaction mechanisms, allowing for direct comparison with experimental data. Kinetic modeling using RRKM theory
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advanced structural analyses methods and DFT calculations the H-bonding networks involving water molecules and SbW6 units, responsible of PL quenching effects. - to optimize the recycling procedures