Michel Rafat

Bart Van Gheluwe1
Paul Popelier1
1Bart Van Gheluwe
1Paul Popelier
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Molecular aromaticity in the linear polyacenes is investigated using an atoms in molecules based six center index (SCI-AIM) which measures the electron delocalization. SCI-AIM values for the linear polyacenes indicate decreasing aromaticity going from outer to inner rings in the polyacene series. The SCI-AIM approach is compared to a Mulliken-like approach,(More)
We present a novel algorithm to integrate property densities over the volume of a quantum topological atom. Atoms are grown outward, starting from a sphere centered on the nucleus, by means of a finite element meshing algorithm. Bond critical points and ring critical points require special treatment. The overall philosophy as well as intricate features of(More)
Classical force fields describe the interaction between atoms that are bonded or nonbonded via simple potential energy expressions. Their parameters are often determined by fitting to ab initio energies and electrostatic potentials. A direct quantum chemical guide to constructing a force field would be the atom-atom partitioning of the energy of molecules(More)
The construction of a high-rank multipolar force field (for peptides) is a complex task, leading to several intermediate questions in need of a clear answer. Here we focus on the convergence of the (electrostatic) multipolar expansion at medium and long range. Using molecular electron densities, quantum chemical topology (QCT) defines the atoms as finite(More)
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