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Wanda Andreoni

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Publications associées (22)

Fate of a Graphene Flake: A New Route toward Fullerenes Disclosed with Ab Initio Simulations

Wanda Andreoni, Fabio Pietrucci

The top-down formation of a fullerene from a graphene flake is investigated via extensive ab initio molecular dynamics simulations in the range 300-3000 K, accelerated by metadynamics. Topological (SPRINT) coordinates are used to ensure a prejudice-free ex ...

Amer Chemical Soc2014

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

Wanda Andreoni, Fabio Pietrucci, Riccardo Ciaglia

We introduce a new ab initio derived reactive potential for the simulation of CdTe within density functional theory (DFT) and apply it to calculate both static and dynamical properties of a number of systems (bulk solid, defective structures, liquid, surfa ...

Amer Chemical Soc2014

Characterizing and Understanding Divalent Adsorbates on Carbon Nanotubes with Ab Initio and Classical Approaches: Size, Chirality, and Coverage Effects

Wanda Andreoni, Fabio Pietrucci, Alessandro Curioni

The study of oxygen chemisorption on single-walled carbon nanotubes generally relies on simple atomistic models and hence hampers the possibility to understand whether nanotube size or adduct concentration have a role in determining the surface adsorbate i ...

Amer Chemical Soc2014

Atomic Oxygen Chemisorption on Carbon Nanotubes Revisited with Theory and Experiment

Wanda Andreoni, Fabio Pietrucci, Alessandro Curioni

Density-functional-theory based calculations of two single-walled carbon nanotubes of different chirality settle open issues on the sidewall chemisorption of atomic oxygen at low concentrations. Ether groups are the thermodynamically favored configurations ...

Amer Chemical Soc2013

The Fate of a Zwitterion in Water from ab Initio Molecular Dynamics: Monoethanolamine (MEA)-CO2

Wanda Andreoni, Fabio Pietrucci

Understanding the fundamental reactions accompanying the capture of carbon dioxide in amine solutions is critical for the design of high-performance solvents and requires an accurate modeling of the solute-solvent interaction. As a first step toward this g ...

Amer Chemical Soc2013

Data mining for materials: Computational experiments with AB compounds

Wanda Andreoni

Machine learning is a broad discipline that comprises a variety of techniques for extracting meaningful information and patterns from data. It draws on knowledge and "know-how" from various scientific areas such as statistics, graph theory, linear algebra, ...

2012

Bridging Static and Dynamical Descriptions of Chemical Reactions: An ab Initio Study of CO2 Interacting with Water Molecules

Wanda Andreoni, Fabio Pietrucci

Extracting reliable thermochemical parameters from molecular dynamics simulations of chemical reactions, although based on ab initio methods, is generally hampered by difficulties in reproducing the results and controlling the statistical errors. This is a ...

Amer Chemical Soc2012

Exohedral Hydrogen Chemisorption on a Carbon Nanotube: The Clustering Effect

Wanda Andreoni, Fabio Pietrucci, Alessandro Curioni

Density functional theory-based calculations of the (10,0) zigzag single-walled carbon nanotube with hydrogen chemisorbed exohedrally show that electron pairing and strain minimization lead hydrogen atoms to cluster and preferentially sit in axial configur ...

2012

Graph Theory Meets Ab Initio Molecular Dynamics: Atomic Structures and Transformations at the Nanoscale

Wanda Andreoni, Fabio Pietrucci

Social permutation invariant coordinates are introduced describing the bond network around a given atom. They originate from the largest eigenvalue and the corresponding eigenvector of the contact matrix, are invariant under permutation of identical atoms, ...

2011

Large-Scale Simulations of a-Si:H: The Origin of Midgap States Revisited

Wanda Andreoni, Alessandro Curioni

Large-scale classical and quantum simulations are used to generate a-Si: H structures. The bond-resolved density of the occupied electron states discloses the nature of microscopic defects responsible for levels in the gap. Highly strained bonds give rise ...

2011

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Bridging Static and Dynamical Descriptions of Chemical Reactions: An ab Initio Study of CO2 Interacting with Water Molecules

Wanda Andreoni, Fabio Pietrucci

Amer Chemical Soc2012

Exohedral Hydrogen Chemisorption on a Carbon Nanotube: The Clustering Effect

Wanda Andreoni, Fabio Pietrucci, Alessandro Curioni

2012

Graph Theory Meets Ab Initio Molecular Dynamics: Atomic Structures and Transformations at the Nanoscale

Wanda Andreoni, Fabio Pietrucci

2011

Characterizing and Understanding Divalent Adsorbates on Carbon Nanotubes with Ab Initio and Classical Approaches: Size, Chirality, and Coverage Effects

Wanda Andreoni, Fabio Pietrucci, Alessandro Curioni

Amer Chemical Soc2014