相关论文: Quadripartite bond length rule applied to two prot…
This work presents the relations between the carbon to carbon bond lengths in the single, double and triple bonds and in graphite, butadiene and benzene. The Golden ratio, which was shown to divide the Bohr radius into two parts pertaining…
Recently, the bond lengths of the molecular components of nucleic acids and of caffeine and related molecules were shown to be sums of the appropriate covalent radii of the adjacent atoms. Thus, each atom was shown to have its specific…
Synthesis routes of novel piperidine-containing diacetylene are presented. The new molecules are expected to exhibit plant growth stimulation properties. In particular, the yield in a situation of drought is expected to increase. The…
This letter investigates the applications and extensions of the resource theory of quantum superposition within the realm of quantum chemistry. Specifically, we explore aromaticity, a fundamental concept originally developed to elucidate…
The emergence of the first bilayer B48, which has been both theoretically predicted and experimentally observed, as well as the recent experimental synthesis of bilayer borophene on Ag and Cu, has generated tremendous curiosity in the…
It has been shown recently that chemical bond lengths, in general, like those in the components of nucleic acids, caffeine related compounds, all essential amino acids, methane, benzene, graphene and fullerene are sums of the radii of…
The second part of this paper is devoted to the following important question in organic chemistry: given two isomers of a molecule, how to identify them with their structural formulae using only type properties of that molecule? A classical…
A well-known property of aromatic molecules is their highly anisotropic response to the presence of an external magnetic field: the component of their magnetic susceptibility parallel to the field is generally much larger than the remaining…
We consider collisional properties of polyatomic aromatic hydrocarbon molecules immersed into ultracold atomic gases and investigate intermolecular interactions of exemplary benzene, naphthalene, and azulene with alkali-metal (Li, Na, K,…
The "trilobite" type of molecule, predicted in 2000 and observed experimentally in 2015, arises when a Rydberg electron exerts a weak attractive force on a neutral ground state atom. Such molecules have bond lengths exceeding 100 nm. The…
We present numerical studies of one- and two-photon excited states ordering in a number of polycyclic aromatic hydrocarbon molecules: coronene, hexa-peri-hexabenzocoronene and circumcoronene, all possessing $D_{6h}$ point group symmetry…
We investigate the possible existence of the bound state in the system of three bosons interacting with each other via zero-radius potentials in two dimensions (it can be atoms confined in two dimensions or tri-exciton states in…
Positron binding in parabenzoquinone is studied using \textit{ab initio} many-body theory. The effects of electron-positron correlations including polarization, virtual positronium formation and positron-hole repulsion, as well as those of…
Accurate three-body quantal calculations of the system composed of a proton, an antiproton, and an electron are performed in perimetric coordinates with the Lagrange-mesh method, an approximate variational calculation with the simplicity of…
In this paper, we present a study of the electric transport properties of small discrete rings with $3\leq N\leq 6$ sites and $N_{e}<2N$ electrons, which can be seen as a simplified version of real aromatic molecules. In particular, the…
The quadrupole moments of ground state baryons are discussed in the framework of the 1/N(c) expansion of QCD, where N(c) is the number of color charges. Theoretical expressions are first provided assuming an exact SU(3) flavor symmetry, and…
Aromaticity is one of the most widely used chemical concepts. Current definitions are purely phenomenological and relate symmetry, reactive stability and the occurence of molecular diamagnetic response currents. The antithetical concept of…
A binary mixture of oppositely charged components confined to a plane such as cationic and anionic lipid bilayers may exhibit local segregation. The relative strength of the net short range interactions, which favors macroscopic…
The isotropic and anisotropic coefficients $C^{l,m}_n$ of the long-range spherical expansion $\sim 1/R^n$ ($R$ -- the intermolecular distance) of the dispersion and inductions intermolecular energies are calculated using the first…
Accurate representation of the molecular electrostatic potential, which is often expanded in distributed multipole moments, is crucial for an efficient evaluation of intermolecular interactions. Here we introduce a machine learning model…