相关论文: A Classification Scheme for Toroidal Molecules

We study nonlinear vibrational modes of oscillations for tetrahedral configurations of particles. In the case of tetraphosphorus, the interaction of atoms is given by bond stretching and van der Waals forces. Using equivariant gradient…

Cyclocarbon molecules are critical in understanding the carbon structure formation and the nature of the interaction between carbon atoms. In cyclocarbons, light elements such as H, O and N may interplay with rings to form doped cyclocarbon…

Following two recent papers [Phys. Chem. Chem. Phys. 2015, \textbf{17}, 3196; Mol. Phys. 2015, \textbf{113}, 1843], we perform a larger-scale study of chemical structure in one dimension (1D). We identify a wide, and occasionally…

A simple and yet powerful approach for modeling the structure of endohedrally confined diatomic molecules is introduced. The theory, based on a u(4)+u(3) dynamical algebra, combines u(4), the vibron model dynamical algebra, with a u(3)…

We present theoretical study of ordering phenomena in binary $C_{1-x}B_{x}$, $C_{1-x}N_{x}$ and ternary $B_{x}C_{1-x-y}N_{y}$ alloys forming two-dimensional, graphene-like systems. For calculating energy of big systems (20 000 atoms in the…

Given a finite collection of two-dimensional tile types, the field of study concerned with covering the plane with tiles of these types exclusively has a long history, having enjoyed great prominence in the last six to seven decades. Much…

We present a theoretical analysis of magnetic toroidal moments in periodic systems, in the limit in which the toroidal moments are caused by a time and space reversal symmetry breaking arrangement of localized magnetic dipole moments. We…

In the present paper, as we did previously in [7], we investigate the relations between the geometric properties of tilings and the algebraic properties of associated relational structures. Our study is motivated by the existence of…

In the frame of the algebraic Riemann Rotational Model one computes the longitudinal, transverse and toroidal multipoles corresponding to the excitations of low-lying levels in the ground state band of several even-even nuclei by inelastic…

Constraining the physical and chemical evolution of molecular clouds is essential to our understanding of star formation. These investigations often necessitate knowledge of some local representative number density of the gas along the line…

Edge-to-edge tilings of the sphere by congruent quadrilaterals are completely classified in a series of three papers. This second one applies the powerful tool of trigonometric Diophantine equations to classify the case of…

Aperiodic tilings with a small number of prototiles are of particular interest, both theoretically and for applications in crystallography. In this direction, many people have tried to construct aperiodic tilings that are built from a…

For the Hirshfeld-I atom-in-molecule model, associated single-atom energies and interaction energies at the Hartree-Fock level are determined efficiently in one-electron Hilbert space. In contrast to most other approaches, the energy terms…

The structure of the tilted phase of monolayer-protected nanoparticles is investigated by means of a simple Ginzburg-Landau model. The theory contains two dimensionless parameters representing the preferential tilt angle and the ratio…

We consider tiling rectangles of size 4m x 4n by T-shaped tetrominoes. Each tile is assigned a weight that depends on its orientation and position on the lattice. For a particular choice of the weights, the generating function of tilings is…

We detail the application of bounding volume hierarchies to accelerate second-virial evaluations for arbitrary complex particles interacting through hard and soft finite-range potentials. This procedure, based on the construction of…

We consider solutions to the $4$-color problem for the vertices of sphere triangulations with degree sequence $6,...,6,4,4,4,4,4,4$. We sort these solutions into combinatorial types and show that each generic type $\tau$ is parametrized by…

We study the rotational structures of aperiodic tilings in Euclidean space of arbitrary dimension using topological methods. Classical topological approaches to the study of aperiodic patterns have largely concentrated just on translational…

The charge state of a molecule governs its physicochemical properties, such as conformation, reactivity and aromaticity, with implications for on-surface synthesis, catalysis, photo conversion and applications in molecular electronics. On…

We describe a method to classify crystallographic tilings of the Euclidean and hyperbolic planes by tiles whose stabiliser group contains translation isometries or whose topology is not that of a closed disk. We tackle this problem from two…