Nicéphore Arthur François Bonnet

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Understanding the thermodynamics of adsorbates on surfaces is central to many (electro)catalysis applications. In first-principles calculations, additional challenges arise when considering charged adsorbates owing to long-range electrostatic interactions ...

The exposure of graphene to O-3 results in functionalization of its lattice with epoxy, even at room temperature. This reaction is of fundamental interest for precise lattice patterning, however, is not well understood. Herein, using van der Waals density ...

A first-principles approach for calculating ion separation in solution through two-dimensional (2D) membranes is proposed and applied. Ionic energy profiles across the membrane are obtained first, where solvation effects are simulated explicitly with machi ...

Infancy is a key period for bone growth, determining bone strength later in life. Studies have provided early insights into the role that human milk oligosaccharides (HMOs) may play in growth, potentially through their effects on the microbiome. However, f ...

Nicéphore Arthur François Bonnet

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Charged Adsorbates on Metallic Surfaces from Periodic to Open Boundary Conditions

Mechanistic Insights on Functionalization of Graphene with Ozone

Ion Sieving in Two-Dimensional Membranes from First Principles

Intake of Neutral Core Human Milk Oligosaccharides (hmos) During Early Life Improves Long-term Bone Quality