| Titolo |
Pubblicato in |
Anno |
| Simulations of γ-Valerolactone Solvents and Electrolytes for Lithium Batteries Using Polarizable Molecular Dynamics |
MOLECULES |
2025 |
| Amino Acid‐Mediated Enantioselective Synthesis of a Bicyclic Ketocarbaldehyde: Theoretical and Experimental Insights into a Key Intermediate for Some Polycyclic Diterpene Synthesis |
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY |
2025 |
| Oxime Metathesis: Tuneable and Versatile Chemistry for Dynamic Networks |
CHEMICAL SCIENCE |
2024 |
| Solvation of Model Biomolecules in Choline-Aminoate Ionic Liquids: A Computational Simulation Using Polarizable Force Fields |
MOLECULES |
2024 |
| Understanding the Role of Imide‐Based Salts and Borate‐Based Additives for Safe and High‐Performance Glyoxal‐Based Electrolytes in Ni‐Rich NMC811 Cathodes for Li‐Ion Batteries |
SMALL |
2024 |
| Superionicity by design: High Proton Conductivity in a Fluorine-free Protic Ionic Liquid |
JOURNAL OF MATERIALS CHEMISTRY. A |
2024 |
| Lithium‐Ion Transport Properties in DMSO and TEGDME: Exploring the Influence of Solvation through Molecular Dynamics and Experiments |
CHEMSUSCHEM |
2024 |
| A Polarizable Forcefields for Glyoxal Acetals as Electrolyte Components for Lithium‐Ion Batteries |
CHEMISTRYOPEN |
2024 |
| Mechanisms in the Synthesis of S-Alcohols with 1,4-NADH Biomimetic Co-factor N-Benzyl-1,4-dihydronicotinamide using Horse Liver Alcohol Dehydrogenase: A Hybrid Computational Study |
CHEMBIOCHEM |
2024 |
| Applying Computational Spectroscopy Methods to Raman Spectra of Dicationic, Imidazolium-Based, Ionic Liquids |
JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL |
2024 |
| Modelling Lithium‐ion Transport Properties in Sulfoxides and Sulfones with Polarizable Molecular Dynamics and NMR Spectroscopy |
CHEMPLUSCHEM |
2024 |
| Aprotic electrolytes beyond organic carbonates: transport properties of LiTFSI solutions in sulphur based solvents |
CHEMSUSCHEM |
2024 |
| About the Formation of NH2OH+ from Gas Phase Reactions under Astrochemical Conditions |
MOLECULES |
2023 |
| Bioactivity of the cannabigerol cannabinoid and its analogues – the role of 3-dimensional conformation |
ORGANIC & BIOMOLECULAR CHEMISTRY |
2023 |
| A Computational Study on Halogen/Halide Redox Mediators and Their Role in 1O2 Release in Aprotic Li–O2 Batteries |
JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY |
2023 |
| Insights into the LiI Redox Mediation in Aprotic Li–O2 Batteries: Solvation Effects and Singlet Oxygen Evolution |
ACS APPLIED MATERIALS & INTERFACES |
2023 |
| Assessing the Propensity Toward Ionization in Nanosized Clusters of Protic Ionic Liquids by Ab-initio Methods |
CHEMICAL PHYSICS |
2022 |
| Perspectives in the Computational Modeling of New Generation, Biocompatible Ionic Liquids |
JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL |
2022 |
| Excited state dynamics of Zn–salophen complexes |
PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES |
2022 |
| A Computational Analysis of the Reaction of {SO}2 with Amino Acid Anions: Implications for Its Chemisorption in Biobased Ionic Liquids |
MOLECULES |
2022 |
