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Wanda Andreoni

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CO2 Capture and Release in Amine Solutions: To What Extent Can Molecular Simulations Help Understand the Trends?

How natural materials remove heavy metals from water: mechanistic insights from molecular dynamics simulations

Mechanical signatures of degradation of the photovoltaic perovskite CH3NH3PbI3 upon water vapor exposure

Reaction dynamics of in aqueous amines from ab initio molecular dynamics: 2-amino-2-methyl-1,3-propanediol (AMPD) compared to monoethanolamine (MEA)

The response of single-walled carbon nanotubes to NO2 and the search for a long-living adsorbed species

CO2 capture in amine solutions: modelling and simulations with non-empirical methods

Capture and Release of CO2 in Monoethanolamine Aqueous Solutions: New Insights from First-Principles Reaction Dynamics

Atom Vacancies on a Carbon Nanotube: To What Extent Can We Simulate their Effects?

DFT-Derived Reactive Potentials for the Simulation of Activated Processes: the Case of CdTe and CdTe:S

Capturing CO2 in Monoethanolamine (MEA) Aqueous Solutions: Fingerprints of Carbamate Formation Assessed with First-Principles Simulations