相关论文: A Classification Scheme for Toroidal Molecules
The tilings of the 2-dimensional sphere by congruent triangles have been extensively studied, and the edge-to-edge tilings have been completely classified. However, not much is known about the tilings by other congruent polygons. In this…
We implement molecular dynamics simulations in canonical ensemble to study the effect of confinement on a $2d$ crystal of point particles interacting with an inverse power law potential proportional to $r^{-12}$ in a narrow channel. This…
Choosing a basis set is the first step of a quantum chemistry calculation and it sets its maximum accuracy. This choice of orbitals is limited by strong technical constraints as one must be able to compute a large number of six dimensional…
An outstanding challenge in chemical computation is the many-electron problem where computational methodologies scale prohibitively with system size. The energy of any molecule can be expressed as a weighted sum of the energies of…
Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…
Topology is a central concept of mathematics, which allows us to distinguish two isolated rings with linked ones. In material science, researchers discovered topologically different carbon allotropes in a form of a cage, a tube, and a…
A semi-regular tiling of the hyperbolic plane is a tessellation by regular geodesic polygons with the property that each vertex has the same vertex-type, which is a cyclic tuple of integers that determine the number of sides of the polygons…
The molecular polarizability describes the tendency of a molecule to deform or polarize in response to an applied electric field. As such, this quantity governs key intra- and inter-molecular interactions such as induction and dispersion,…
We aim to better understand how the spatial structure of molecular clouds is governed by turbulence. For that, we study the large-scale spatial distribution of low density molecular gas and search for characteristic length scales. We employ…
Three types of geometric structure---grid triangulations, rectangular subdivisions, and orthogonal polyhedra---can each be described combinatorially by a regular labeling: an assignment of colors and orientations to the edges of an…
We classify edge-to-edge tilings of the sphere by congruent pentagons with the edge combination $a^4b$ and with any irrational angle in degree: they are three $1$-parameter families of pentagonal subdivisions of the Platonic solids, with…
Nuclear clustering describes the appearance of structures resembling smaller nuclei such as alpha particles (4He nuclei) within the interior of a larger nucleus. While clustering is important for several well-known examples, much remains to…
We determine the topology of the moduli space of periodic tilings of the plane by parallelograms. To each such tiling, we associate combinatorial data via the zone curves of the tiling. We show that all tilings with the same combinatorial…
The possible existence of shape-coexisting nuclear configurations with tetrahedral symmetry is receiving an increasing attention due to unprecedented nuclear structure properties, in particular in terms of the exotic 4-fold nucleonic level…
We construct a new order parameter from the normal modes of vibration, based on the consideration of energy equipartition, to quantify the structural heterogeneity in disordered solids. The order parameter exhibits strong spatial…
When a system which contains a dipole, and whose dimensionality is less than three, is studied in a code which imposes periodic boundary conditions in all three dimensions, an artificial electric field arises which keeps the potential…
The most energetically favourable arrangement of low-density electrons in an infinite two-dimensional plane is the ordered triangular Wigner lattice. However, in most instances of contemporary interest one deals instead with finite clusters…
We theoretically and numerically studied ordering of "colloidal ionic clusters" on periodic substrate potentials as those generated by optical trapping. Each cluster consists of three charged spherical colloids: two negatively and one…
The two-nucleon density distributions in states with isospin $T=0$, spin $S$=1 and projection $M_S$=0 and $\pm$1 are studied in $^2$H, $^{3,4}$He, $^{6,7}$Li and $^{16}$O. The equidensity surfaces for $M_S$=0 distributions are found to be…
Molecules with an odd number of electrons typically display paramagnetic behaviour in a uniform magnetic field. Single-molecule toroics -- a family of open shell lanthanide complexes -- instead display an unprecedented vanishing…