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The hydrogen molecule contains the basic ingredients to understand the chemical bond, i.e, a pair of electrons. We show a step to understand The Correspondence Principle for chaotic system in the Chemical World. The hydrogen molecule is…
Clusters of polycyclic aromatic hydrocarbon (PAH) molecules are modelled using explicit all-atom potentials using a rigid body approximation. The PAH's considered range from pyrene (C10H8) to circumcoronene (C54H18), and clusters containing…
A hexagonal patch is a plane graph in which inner faces have length 6, inner vertices have degree 3, and boundary vertices have degree 2 or 3. We consider the following counting problem: given a sequence of twos and threes, how many…
A bi-Hamiltonian structure is a pair of Poisson structures $\mathcal P$, $\mathcal Q$ which are compatible, meaning that any linear combination $\alpha \mathcal P + \beta \mathcal Q$ is again a Poisson structure. A bi-Hamiltonian structure…
Compact polyhedra of cubic point symmetry Oh, exhibit surfaces of planar sections (facets) characterized by normal vector families {abc} with up to 48 members each, compatible with Oh symmetry. We focus first on polyhedra confined by facets…
A polygonal complex in euclidean 3-space is a discrete polyhedron-like structure with finite or infinite polygons as faces and finite graphs as vertex-figures, such that a fixed number r of faces surround each edge. It is said to be regular…
We investigated binding of hydrogen atoms to small Polycyclic Aromatic Hydrocarbons (PAHs) - i.e. graphene dots with hydrogen-terminated edges - using density functional theory and correlated wavefunction techniques. We considered a number…
Hexagon relations are combinatorial or algebraic realizations of four-dimensional Pachner moves. We introduce some simple set-theoretic hexagon relations and then `quantize' them using what we call `polynomial hexagon cohomologies'. Based…
Fullerenes are hollow carbon molecules where each atom is connected to exactly three other atoms, arranged in pentagonal and hexagonal rings. Mathematically, they can be combinatorially modeled as planar, 3-regular graphs with facets…
Given an $n$-gon, the poset of all collections of pairwise non-crossing diagonals is isomorphic to the face poset of some convex polytope called \textit{associahedron}. We replace in this setting the $n$-gon (viewed as a disc with $n$…
The finite-basis, pair formulation of the Spectral Theory of chemical bonding is briefly surveyed. Solutions of the Born-Oppenheimer polyatomic Hamiltonian totally antisymmetric in electron exchange are obtained from diagonalization of an…
We consider facet-Hamiltonian cycles of polytopes, defined as cycles in their skeleton such that every facet is visited exactly once. These cycles can be understood as optimal watchman routes that guard the facets of a polytope. We consider…
A construction of hexagon relations - algebraic realizations of four-dimensional Pachner moves - is proposed. It goes in terms of "permitted colorings" of 3-faces of pentachora (4-simplices), and its main feature is that the set of…
Based on numerical simulations that we have carried out, we provide evidence that for regular polygons with $\sigma= 6j$ sides (with $j=2,3,\dots$), $N(k)=3 k (k+1)+1$ (with $k=1,2,\dots$) congruent disks of appropriate size can be nicely…
Simple rectilinear polygons (i.e. rectilinear polygons without holes or cutpoints) can be regarded as finite rectangular cell complexes coordinatized by two finite dendrons. The intrinsic $l_1$-metric is thus inherited from the product of…
We prove that any finite collection of polygons of equal area has a common hinged dissection. That is, for any such collection of polygons there exists a chain of polygons hinged at vertices that can be folded in the plane continuously…
The advent of graphene has renewed the interest in other 2D carbon-based materials. Bhattacharya and Jana have proposed a new carbon allotrope, composed of different polygonal carbon rings containing 4, 5, 6, and 10 atoms, named…
Methane is the simplest hydrocarbon, yet it exhibits an extraordinarily complicated series of crystal phases. Notably, the non-plastic phases have large unit cells with nearly, but not quite cubic symmetry. Furthermore, although non-polar…
Concealed non-Kekul\'e polybenzenoid hydrocarbons have no sublattice imbalance yet cannot be assigned a classical Kekul\'e structure, leading to an open-shell ground state with potential application in organic spintronics. They constitute…
Fullerenes are an allotrope of carbon having hollow, cage-like structure. Atoms in the molecule are arranged in pentagonal and hexagonal rings, such that each atom is connected to three other atoms. Simple polyhedra having only pentagonal…