30 citations · 31 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2022★ 1 cited
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…
physics.chem-ph2020★ 30 cited
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…