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- Patrick Bultinck, Michel Rafat, Robert Ponec, Bart Van Gheluwe, Ramon Carbó-Dorca, Paul Popelier
- The journal of physical chemistry. A
- 2006

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)

- M. Z. Rafat, M. S. Wheatland, T. R. Bedding
- 2008

We investigate a variation of the simple double pendulum in which the two point masses are replaced by square plates. The double square pendulum exhibits richer behavior than the simple double pendulum and provides a convenient demonstration of nonlinear dynamics and chaos. It is also an example of an asymmetric compound double pendulum, which has not been… (More)

- D B Melrose, M Z Rafat, Q Luo
- 2009

Australia Received ; accepted – 2 – ABSTRACT We consider the motion of a charge in a large amplitude electrostatic wave with a triangular wave form relevant to an oscillating model of a pulsar magneto-sphere. The (one-dimensional) orbit of a particle in such a wave is found exactly in terms of Weierstrass functions. The result is used to discuss linear… (More)

- Michel Rafat, Paul L. A. Popelier
- Journal of Computational Chemistry
- 2007

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)

- Michel Rafat, Paul L. A. Popelier
- Journal of Computational Chemistry
- 2007

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)

- Michel Rafat, Paul L. A. Popelier
- Journal of Computational Chemistry
- 2007

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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