Publications by authors named "Simone Bonfrate"

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Efficient Free Energies from a Simplified Electrostatic Embedding QM/MM Approach Based on Electrostatic Potential Fitted Operators.
Simone Bonfrate, Nicolas Ferré, Miquel Huix-Rotllant

J Chem Inf Model· September 2025

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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, Nicolas Ferré, Cheol Ho Choi

J Comput Chem· April 2025

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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

J Chem Theory Comput· May 2024

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Solvent Effects and pH Dependence of the X-ray Absorption Spectra of Proline from Electrostatic Embedding Quantum Mechanics/Molecular Mechanics and Mixed-Reference Spin-Flip Time-dependent Density-Functional Theory.
Marc Alías-Rodríguez, Simone Bonfrate, Woojin Park, Nicolas Ferré, Cheol Ho Choi

J Phys Chem A· December 2023

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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

J Chem Phys· January 2023

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