30 citations · 31 across the 3 of their papers we have counts for
4 papers
Efficient polarizable QM/MM using the direct reaction field Hamiltonian with electrostatic potential fitted multipole operators
Thomas P. Fay, Nicolas Ferré, Miquel Huix-Rotllant
Electronic polarization and dispersion are decisive actors in determining interaction energies between molecules. These interactions have a particularly profound effect on excitati…
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 +1
Hybrid quantum mechanics / molecular mechanics (QM/MM) models successfully describe the properties of biological macromolecules. However, most QM/MM methodologies are constrained t…
Analytic energy, gradient, and hessian of electrostatic embedding QM/MM based on electrostatic potential fitted atomic charges scaling linearly with the MM subsystem size
Miquel Huix-Rotllant, Nicolas Ferré
Electrostatic potential fitting method (ESPF) is a powerful way of defining atomic charges derived from quantum density matrices fitted to reproduce a quantum mechanical charge dis…
Coherent vs Thermally Activated Singlet Exciton Fission in Acene Derivatives From First Principles Quantum Dynamics Simulations: Molecular Packing Makes the Difference
Hiroyuki Tamura, Miquel Huix-Rotllant, Irene Burghardt +2
The mechanisms underlying coherent and thermally activated singlet exciton fission in pi-stacked acene crystals are clarified based on quantum dynamics simulations parameterized ag…