Pubblicazioni

Simulations of γ-Valerolactone Solvents and Electrolytes for Lithium Batteries Using Polarizable Molecular Dynamics

2025 - MOLECULES
Pierini, Adriano; Migliorati, Valentina; Gómez-Urbano, Juan Luis; Balducci, Andrea; Brutti, Sergio; Bodo, Enrico

Solvation of Model Biomolecules in Choline-Aminoate Ionic Liquids: A Computational Simulation Using Polarizable Force Fields

2024 - MOLECULES
Russo, Stefano; Bodo, Enrico

Modelling Complex Bimolecular Reactions in a Condensed Phase: The Case of Phosphodiester Hydrolysis

2023 - MOLECULES
Nardi, A. N.; Olivieri, A.; Amadei, A.; Salvio, R.; D'Abramo, M.

Size–Pore-Dependent Methanol Sequestration from Water–Methanol Mixtures by an Embedded Graphene Slit

2023 - MOLECULES
Bellido-Peralta, Roger; Leoni, Fabio; Calero, Carles; Franzese, Giancarlo

Theoretical-Computational Modeling of Gas-State Thermodynamics in Flexible Molecular Systems: Ionic Liquids in the Gas Phase as a Case Study

2022 - MOLECULES
Amadei, Andrea; Ciccioli, Andrea; Filippi, Antonello; Fraschetti, Caterina; Aschi, Massimiliano

Choline Hydrogen Dicarboxylate Ionic Liquids by X-ray Scattering, Vibrational Spectroscopy and Molecular Dynamics: H-Fumarate and H-Maleate and Their Conformations

2020 - MOLECULES
Di Muzio, Simone; Ramondo, Fabio; Gontrani, Lorenzo; Ferella, Francesco; Nardone, Michele; Benassi, Paola

The targeted pesticides as acetylcholinesterase inhibitors: comprehensive cross-organism molecular modelling studies performed to anticipate the pharmacology of harmfulness to humans in vitro

2018 - MOLECULES
Mladenović, Milan; Arsić, Biljana B.; Stanković, Nevena; Mihović, Nezrina; Ragno, Rino; Regan, Andrew; Milićević, Jelena S.; Trtić-Petrović, Tatjana M.; Micić, Ružica

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