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Journal of Chemical Theory and Computation|December 20, 2024
Efficient Polarizable QM/MM Using the Direct Reaction Field Hamiltonian with Electrostatic Potential Fitted Multipole OperatorsThomas P Fay, Nicolas Ferré, Miquel Huix-RotllantJournal of Chemical Theory and Computation|September 12, 2025
Analytic Gradients and Periodic Boundary Conditions for Direct Reaction Field Polarizable QM/MM with Electrostatic Potential FittingThomas P Fay, Miquel Huix-Rotllant, Nicolas FerréJournal of Chemical Theory and Computation|December 7, 2020
Analytic Energy, Gradient, and Hessian of Electrostatic Embedding QM/MM Based on Electrostatic Potential-Fitted Atomic Charges Scaling Linearly with the MM Subsystem SizeMiquel Huix-Rotllant, Nicolas FerréJournal of Chemical Theory and Computation|September 20, 2016
An Effective Procedure for Analyzing Molecular Vibrations in Terms of Local Fragment ModesMiquel Huix-Rotllant, Nicolas FerréThe Journal of Chemical Physics|April 10, 2014
Triplet state photochemistry and the three-state crossing of acetophenone within time-dependent density-functional theoryMiquel Huix-Rotllant, Nicolas FerréThe Journal of Physical Chemistry. A|June 13, 2014
Theoretical study of the photochemical initiation in nitroxide-mediated photopolymerizationMiquel Huix-Rotllant, Nicolas FerréThe Journal of Chemical Physics|August 3, 2019
Analytic QM/MM atomic charge derivatives avoiding the scaling of coupled perturbed equations with the MM subsystem sizeKarno Schwinn, Nicolas Ferré, Miquel Huix-RotllantPhysical Chemistry Chemical Physics : PCCP|October 12, 2013
Theoretical study of the photochemical generation of triplet acetophenoneMiquel Huix-Rotllant, Didier Siri, Nicolas FerréPhysical Chemistry Chemical Physics : PCCP|January 8, 2021
Infrared spectroscopy from electrostatic embedding QM/MM: local normal mode analysis of infrared spectra of arabidopsis thaliana plant cryptochromeMiquel Huix-Rotllant, Karno Schwinn, Nicolas FerréPhysical Chemistry Chemical Physics : PCCP|May 28, 2020
UV-visible absorption spectrum of FAD and its reduced forms embedded in a cryptochrome proteinKarno Schwinn, Nicolas Ferré, Miquel Huix-RotllantPageof 14