41 citations · 44 across the 2 of their papers we have counts for
3 papers
Development of the Quantum Inspired SIBFA Many-Body Polarizable Force Field: Enabling Condensed Phase Molecular Dynamics Simulations
Sehr Naseem-Khan, Louis Lagardère, Christophe Narth +4
We present the extension of the SIBFA (Sum of Interactions Between Fragments Ab initio Computed many-body polarizable force field to condensed phase Molecular Dynamics (MD) simulat…
Development and Application of QM/MM Methods with Advanced Polarizable Potentials
Jorge Nochebuena, Sehr Naseem-Khan, G. Andrés Cisneros
Quantum Mechanics/Molecular Mechanics (QM/MM) simulations are a popular approach to study various features of large systems. A common application of QM/MM calculations is in the in…
Assessment of SAPT and Supermolecular EDAs Approaches for the Development of Separable and Polarizable force fields
Sehr Naseem-Khan, Nohad Gresh, Alston Misquitta +1
What is the best reference quantum chemical approach to decipher the energycomponents of the total interaction energy : Symmetry-Adapted Perturbation Theory(SAPT) or Supermolecular…