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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-RotllantJournal 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-RotllantJournal 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-RotllantJournal 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 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.The 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-RotllantPageof 12