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Wanda Andreoni

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

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

Atomic Oxygen Chemisorption on Carbon Nanotubes Revisited with Theory and Experiment

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

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

Exohedral Hydrogen Chemisorption on a Carbon Nanotube: The Clustering Effect

Data mining for materials: Computational experiments with AB compounds

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

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

CdTe surfaces: Characterizing dynamical processes with first-principles metadynamics