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Simone Bonfrate

4PUBLICATIONS

2CO-AUTHORS

Statistical mechanics, physical combinatorics and mathematical aspects of condensed matterTheoretical quantum chemistryChemical thermodynamics and energetics

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Publications (4)

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|Aug 26, 2025

Efficient Free Energies from a Simplified Electrostatic Embedding QM/MM Approach Based on Electrostatic Potential Fitted Operators.

Simone Bonfrate, Nicolas Ferré, Miquel Huix-Rotllant

|Apr 22, 2025

Assessment of Free Energies From Electrostatic Embedding Density Functional Tight Binding-Based/Molecular Mechanics in Periodic Boundary Conditions.

Simone Bonfrate, Woojin Park, Dulce Trejo-Zamora

|May 07, 2024

Analytic Gradients for the Electrostatic Embedding QM/MM Model in Periodic Boundary Conditions Using Particle-Mesh Ewald Sums and Electrostatic Potential Fitted Charge Operators.

Simone Bonfrate, Nicolas Ferré, Miquel Huix-Rotllant

|Jan 14, 2023

An efficient electrostatic embedding QM/MM method using periodic boundary conditions based on particle-mesh Ewald sums and electrostatic potential fitted charge operators.

Simone Bonfrate, Nicolas Ferré, Miquel Huix-Rotllant

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Frequent Collaborators

4 joint publications

Miquel Huix-Rotllant

3 joint publications

Nicolas Ferré

Frequent Collaborators

4 joint publications

Miquel Huix-Rotllant

3 joint publications

Nicolas Ferré

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