5 citations · 5 across the 3 of their papers we have counts for
3 papers
Polarizable Embedding QM/MM for Periodic Systems
Julian Bessner, Anoop Ajaya Kumar Nair, Magnus Andreas Hilduberg Christiansen +3
A general polarizable embedded (PE) quantum mechanics/molecular mechanics scheme for periodic systems is presented, describing mutual polarization of the two subsystems. The QM sys…
C-Pol: Point charge perturbation scheme for mapping tensor moment surfaces
Anoop Ajaya Kumar Nair, Julian Beßner, Timo Jacob +1
We present an efficient moment-based perturbation scheme for evaluating polarizability tensors of small molecules at a fraction of the computational cost of conventional energy-bas…
QM/MM description of periodic systems
K. Doll, T. Jacob
A QM/MM implementation for periodic systems is reported. This is done for the case of molecules and for systems with two and three-dimensional periodicity, which is suitable to mod…