Related papers: Elementary conjugated fragments in acyclic polyene…
The study continues the previous development [MATCH, 72 (2014) 39-73] of the perturbative approach to relative stabilities of pi-electron systems of conjugated hydrocarbons modeled as sets of weakly-interacting initially-double (C=C) bonds.…
Minimum total energy calculations, which account for both electron--lattice and electron--electron interactions in conjugated polymers are performed for chains with up to eight carbon atoms. These calculations are motivated in part by…
Fragment properties of hot fragmenting sources of similar sizes produced in central and semi-peripheral collisions are compared in the excitation energy range 5-10 AMeV. For semi-peripheral collisions a method for selecting compact…
In electrochemical systems, the structure of electrical double layers (EDLs) near electrode surfaces is crucial for energy conversion and storage functions. While the electrodes in real-world systems are usually heterogeneous, to date the…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…
Algebraic hyperstructures represent a natural extension of classical algebraic structures. In a classical algebraic structure, the composition of two elements is an element, while in an algebraic hyperstructure, the composition of two…
This work demonstrates that the convex hull of formation energies for solid compounds involving elements from hydrogen to uranium admits a remarkably simple description over the 92-dimensional space of chemical compositions, despite the…
The study is devoted to development of the theory of the heteroatom influence in acyclic polyenes from a local perspective. The charge redistribution due to introduction of heteroatom(s) (X) is decomposed into additive and meaningful…
The study is devoted to elaboration of an alternative image of conjugation in acyclic polyenes as a weak and essentially local delocalization of initially-localized pairs of electrons ascribed to individual double bonds (instead of…
A novel theory of the structure of elementary particles is outlined. The proposed relativistic covariant space-time approach supposes that all massive particles are composite particles formed by massless elementary particles with opposite…
An alternative approach to the Standard Model is outlined, being motivated by the increasing theoretical and experimental difficulties encountered by this model, which furthermore fails to be unitary. In particular, the conceptual…
It is shown that an ensemble of particles with tripolar (colour) charges will necessarily cohere in a hierarchy of structures, from simple clusters and strings to complex aggregates and cyclic molecule-like structures. The basic…
This paper collects some characteristic aspects of the general model-building framework of the mechanics of complex bodies, that are bodies in which the material substructure influences prominently the gross behavior through interactions…
Matrix elements of a two-body interaction between states of the jn configutation (n identical nucleons in the j-orbit) are functions of two-body energies. In some cases, diagonal matrix elements are linear combinations of two-body energies.…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
Let $S$ be a semigroup. The elements $a,b\in S$ are called primarily conjugate if $a=xy$ and $b=yx$ for certain $x,y\in S$. The relation of conjugacy is defined as the transitive closure of the relation of primary conjugacy. In the case…
The geometric, electronic and magnetic properties of silicene-related systems present the diversified phenomena through the first-principles calculations. The critical factors, the group-IV monoelements, buckled/planar structures, stacking…
Carbon is the most important chemical element and the theoretical study of its new allotropes can be of great interest. In this study, regular dodecahedron (dodecahedrane) oligomers (n = 1, 3, 5, 7, 9, 11, 13) by extending the dodecahedrane…
For more than 150 years the structure of the periodic system of the chemical elements has intensively motivated research in different areas of chemistry and physics. However, there is still no unified picture of what a periodic system is.…
A system of two initially homogeneous, physically real fields uniformly attracted to each other is considered as the simplest basis of the self-developing world structure. It is shown that the system is unstable against periodic cycles of…