Simone Bonfrate

Publication Activity (10 Years)

Years Active: 2023-2024
Publications (10 Years): 4

Top Topics

Hydrogen Peroxide

Molecular Dynamics Simulations

Energy Transfer

Arabidopsis Thaliana

Top Venues

The Journal of chemical physics

Journal of chemical theory and computation

This page only lists publications with an associated author ORCID identifier.

Publications

Simone Bonfrate, Nicolas Ferré, Miquel Huix-Rotllant
Analytic Gradients for the Electrostatic Embedding QM/MM Model in Periodic Boundary Conditions Using Particle-Mesh Ewald Sums and Electrostatic Potential Fitted Charge Operators. Journal of chemical theory and computation (2024)
Simone Bonfrate, Nicolas Ferré, Miquel Huix-Rotllant
Analytic Gradients for the Electrostatic Embedding QM/MM Model in Periodic Boundary Conditions Using Particle-Mesh Ewald Sums and Electrostatic Potential Fitted Charge Operators. Journal of chemical theory and computation 20 (10) (2024)
Simone Bonfrate, Nicolas Ferré, Miquel Huix-Rotllant
An efficient electrostatic embedding QM/MM method using periodic boundary conditions based on particle-mesh Ewald sums and electrostatic potential fitted charge operators. The Journal of chemical physics 158 (2) (2023)
Simone Bonfrate, Nicolas Ferré, Miquel Huix-Rotllant
An efficient electrostatic embedding QM/MM method using periodic boundary conditions based on particle-mesh Ewald sums and electrostatic potential fitted charge operators. The Journal of chemical physics 158 (2) (2023)