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Fabio Pietrucci

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Fabio Pietrucci

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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

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

Structural cluster analysis of chemical reactions in solution

Mapping the Native Conformational Ensemble of Proteins from a Combination of Simulations and Experiments: New Insight into the src-SH3 Domain

Nucleation Process of a Fibril Precursor in the C-Terminal Segment of Amyloid-beta

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