Nicolas Ferré

31PUBLICATIONS
147CO-AUTHORS
Nonlinear optics and spectroscopyMathematical aspects of general relativityStatistical mechanics, physical combinatorics and mathematical aspects of condensed matterChemical thermodynamics and energeticsMicrobial genetics
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Publications (31)

|Sep 08, 2026
Nonadiabatic Dynamics of Uracil in Aqueous Solution from QM/MM in Periodic Boundary Conditions Combined with Mixed-Reference Spin-Flip TDDFT.

|Sep 12, 2025
Analytic Gradients and Periodic Boundary Conditions for Direct Reaction Field Polarizable QM/MM with Electrostatic Potential Fitting.

Thomas P Fay, Miquel Huix-Rotllant, Nicolas Ferré

|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

|Dec 20, 2024
Efficient Polarizable QM/MM Using the Direct Reaction Field Hamiltonian with Electrostatic Potential Fitted Multipole Operators.

Thomas P Fay, Nicolas Ferré, Miquel Huix-Rotllant

|Dec 10, 2024
Investigating the Origin of Automatic Rhodopsin Modeling Outliers Using the Microbial Gloeobacter Rhodopsin as Testbed.

Darío Barreiro-Lage, Vincent Ledentu, Jacopo D'Ascenzi

|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

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Frequent Collaborators

18 joint publications

Miquel Huix-Rotllant

6 joint publications

Massimo Olivucci

3 joint publications

Cheol Ho Choi

3 joint publications

Simone Bonfrate