Related papers: A Classification Scheme for Toroidal Molecules
Understanding the geometry and topology of configuration or conformational spaces of molecules has relevant applications in chemistry and biology such as the proteins folding problem, drug design and the structure activity relationship…
A geometrical model for tri-nuclear molecules is presented. An analytical solution is obtained provided the nuclei, which are taken to be prolately deformed, are connected in line to each other. Furthermore, the tri-nuclear molecule is…
One of the molecular properties most intuitive to the human perception is the geometrical shape. However, when exploring a large chemical space the determination of shape needs to be automated. We present a fast and simple approach to…
We present a scheme to categorize the structure of different layered phosphorene allotropes by mapping their non-planar atomic structure onto a two-color 2D triangular tiling pattern. In the buckled structure of a phosphorene monolayer, we…
Colloidal membranes, self assembled monolayers of aligned rod like molecules, offer a template for designing membranes with definite shapes and curvature, and possibly new functionalities in the future. Often the constituent rods, due to…
We use density functional theory to describe the phase behaviors of rigid molecules. The construction of kernel function G(x, P, x, P) is discussed. Excluded-volume potential is calculated for two types of molecules with C_{2v} symmetry.…
The relation between high-harmonic spectra and the geometry of the molecular orbitals in position and momentum space is investigated. In particular we choose two isoelectronic pairs of homonuclear and heteronuclear molecules, such that the…
We propose a predictive building-up of tetrahedral molecules, based on a previously derived chirality index, which characterizes a tetrahedral molecule, with n chiral centers, as achiral, diastereoisomer, or enantiomer as a function of the…
We classify all edge-to-edge spherical isohedral 4-gonal tilings such that the skeletons are pseudo-double wheels. For this, we characterize these spherical tilings by a quadratic equation for the cosine of an edge-length. By the…
A tiling of the sphere by triangles, squares, or hexagons is convex if every vertex has at most 6, 4, or 3 polygons adjacent to it, respectively. Assigning an appropriate weight to any tiling, our main result is explicit formulas for the…
On the basis of empirical Fischer projections, we developed an algebraic approach to central molecular chirality of tetrahedral molecules. The elements of such an algebra are obtained from the 24 projections which a single chiral…
Crystalline assemblages of identical sub-units packed together and elastically bent in the form of a torus have been found in the past ten years in a variety of systems of surprisingly different nature, such as viral capsids, self-assembled…
Transversal structures (also known as regular edge labelings) are combinatorial structures defined over 4-connected plane triangulations with quadrangular outer-face. They have been intensively studied and used for many applications…
Periodic tilings play a role in the decorative arts, in construction and in crystal structures. Combinatorial tiling theory allows the systematic generation, visualization and exploration of such tilings of the plane, sphere and hyperbolic…
A proof-of-concept framework for identifying molecules of unknown elemental composition and structure using experimental rotational data and probabilistic deep learning is presented. Using a minimal set of input data determined…
Coordination geometries describe how the neighbours of a central particle are arranged around it. Such geometries can be thought to lie in an abstract topological space; a model of this space could provide a mathematical basis for…
Toroidal templates such as vesicles with hexatic bond orientational order are discussed. The total energy including disclination charges is explicitly computed for hexatic order embedded in a toroidal geometry. Related results apply for…
Molecular magnetic toroidal moments are molecule-based structures of quantum spins that are expected to boost magnetic storage technology and quantum computing. We study selected fictitious but typical examples of single-molecule toroidal…
The edge-to-edge tilings of the sphere by congruent quadrilaterals of Type $a^2bc$ are classified as $3$ classes: a sequence of two-parameter families of $2$-layer earth map tilings with $2n$ $(n\ge3)$ tiles, a one-parameter family of…
The algebraic structure of central molecular chirality can be achieved starting from the geometrical representation of bonds of tetrahedral molecules, as complex numbers in polar form, and the empirical Fischer projections used in organic…