Publications de Nicéphore Arthur François Bonnet

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

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 ...

ELSEVIER SCIENCE INC2025

Charged Adsorbates on Metallic Surfaces from Periodic to Open Boundary Conditions

Nicola Marzari, Nicéphore Arthur François Bonnet

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 ...

American Chemical Society (ACS)2025

Ion Sieving in Two-Dimensional Membranes from First Principles

Nicola Marzari, Nicéphore Arthur François Bonnet

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 ...

2025

Solvation Free Energies from Machine Learning Molecular Dynamics

Nicola Marzari, Nicéphore Arthur François Bonnet

The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...

Amer Chemical Soc2024

Mechanistic Insights on Functionalization of Graphene with Ozone

Nicola Marzari, Kumar Varoon Agrawal, Kuang-Jung Hsu, Nicéphore Arthur François Bonnet, Luc Sébastien Bondaz, Shiqi Huang, Shaoxian Li

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 ...

Amer Chemical Soc2023

Chemisorbed Molecules under Potential Bias: Detailed Insights from First-Principles Vibrational Spectroscopies

Nicola Marzari, Nicéphore Arthur François Bonnet

The electrochemical factors that control the interaction of a chemisorbed molecule under potential bias are identified by considering the vibrational response of carbon monoxide on a platinum electrode from first principles. Using three complementary appro ...

Pergamon-Elsevier Science Ltd2014

Static Dielectric Permittivity of Ice from First Principles

Nicola Marzari, Nicéphore Arthur François Bonnet

The static permittivity of ice is computed from first principles as a function of the electric field, together with the generalized Kirkwood factor. The molecular dipole in ice is unambiguously obtained by an original method combining a slab approach and B ...

Amer Physical Soc2014

First-Principles Prediction of the Equilibrium Shape of Nanoparticles Under Realistic Electrochemical Conditions

Nicola Marzari, Nicéphore Arthur François Bonnet

A first-principles model of the electrochemical double layer is applied to study surface energies and surface coverage under realistic electrochemical conditions and to determine the equilibrium shape of metal nanoparticles as a function of applied potenti ...

American Physical Society2013

Towards first-principles electrochemistry

Nicola Marzari, Oliviero Andreussi, Nicéphore Arthur François Bonnet

Amer Chemical Soc2013