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Simone Bonfrate

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The Journal of Chemical Physics|January 14, 2023
An efficient electrostatic embedding QM/MM method using periodic boundary conditions based on particle-mesh Ewald sums and electrostatic potential fitted charge operatorsSimone Bonfrate, Nicolas Ferré, Miquel Huix-Rotllant
Journal of Chemical Information and Modeling|August 26, 2025
Efficient Free Energies from a Simplified Electrostatic Embedding QM/MM Approach Based on Electrostatic Potential Fitted OperatorsSimone Bonfrate, Nicolas Ferré, Miquel Huix-Rotllant
Journal of Chemical Theory and Computation|May 7, 2024
Analytic Gradients for the Electrostatic Embedding QM/MM Model in Periodic Boundary Conditions Using Particle-Mesh Ewald Sums and Electrostatic Potential Fitted Charge OperatorsSimone Bonfrate, Nicolas Ferré, Miquel Huix-Rotllant
The Journal of Physical Chemistry. A|November 29, 2023
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 TheoryMarc Alías-Rodríguez, Simone Bonfrate, Woojin Park, et al.
Journal of Computational Chemistry|April 22, 2025
Assessment of Free Energies From Electrostatic Embedding Density Functional Tight Binding-Based/Molecular Mechanics in Periodic Boundary ConditionsSimone Bonfrate, Woojin Park, Dulce Trejo-Zamora, et al.
Pageof 1

Showing results (1-10 of 5) with videos related to

Sort By:
Pageof 1
The Journal of Chemical Physics|January 14, 2023
An efficient electrostatic embedding QM/MM method using periodic boundary conditions based on particle-mesh Ewald sums and electrostatic potential fitted charge operatorsSimone Bonfrate, Nicolas Ferré, Miquel Huix-Rotllant
Journal of Chemical Information and Modeling|August 26, 2025
Efficient Free Energies from a Simplified Electrostatic Embedding QM/MM Approach Based on Electrostatic Potential Fitted OperatorsSimone Bonfrate, Nicolas Ferré, Miquel Huix-Rotllant
Journal of Chemical Theory and Computation|May 7, 2024
Analytic Gradients for the Electrostatic Embedding QM/MM Model in Periodic Boundary Conditions Using Particle-Mesh Ewald Sums and Electrostatic Potential Fitted Charge OperatorsSimone Bonfrate, Nicolas Ferré, Miquel Huix-Rotllant
The Journal of Physical Chemistry. A|November 29, 2023
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 TheoryMarc Alías-Rodríguez, Simone Bonfrate, Woojin Park, et al.
Journal of Computational Chemistry|April 22, 2025
Assessment of Free Energies From Electrostatic Embedding Density Functional Tight Binding-Based/Molecular Mechanics in Periodic Boundary ConditionsSimone Bonfrate, Woojin Park, Dulce Trejo-Zamora, et al.
Pageof 1