Related papers: A local perspective on conjugation of double bonds…
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…
Conjugated polymers are experiencing a surge of renewed interest due to their promising applications in various organic electronic devices. These include organic light-emitting diodes (OLEDs), field-effect transistors (FETs), and organic…
Localized orbitals are important for modeling and interpreting complicated electronic structures of atoms and molecules in a chemically meaningful way. Here, we present the parameter-free procedure for transforming delocalized molecular…
The study is aimed at revealing the most important substructures (fragments) of polyenes with heteroatoms determining the alteration in the conjugation energy of the whole compound due to substitution and the relevant charge redistribution.…
Analytic expressions have been derived for the interaction potential between dipolar bright solitons and the binding energy of a two-soliton molecule. The properties of these localized structures are explored with a focus on their behavior…
The quantum mechanical description of the chemical bond is generally given in terms of delocalized bonding orbitals, or, alternatively, in terms of correlations of occupations of localised orbitals. However, in the latter case, multiorbital…
The charge, bonding, and optical properties of the calcium-doped boron cluster B$_7$Ca$_2$ have been systematically investigated using density functional theory calculations. Extensive global basin-hopping searches identify a single-ring…
The precise nature of chemical-bonding interactions in amorphous, and crystalline, chalcogenides is still unclear due to the complexity arising from the delocalization of bonding, and non-bonding, electrons. Although an increasing degree of…
We investigate, within a local density functional theory formalism, the interactions between like-charged polyions immersed in a confined electrolyte. We obtain a simple condition for a repulsive effective pair potential, that can be…
The binding energy of A3C60, a conductor, is described well by an ionic solid type calculation. This succeeds because there is little overlap between molecular wave functions on neighbouring sites, so that electrons are practically…
Studies of the thermodynamics of complex coacervation of pairs of symmetric, strongly ionizable, oppositely charged polyelectrolyte chains are abundant. To generalize such understanding to asymmetric chain lengths and variable ionizability…
We developed a new physical model to predict macroscopic properties of inorganic molten systems using a realistic description of inter-atomic interactions. Unlike the conventional approach, which tends to overestimate viscosity by several…
We consider a mathematical model for the weak decay of the intermediate boson $Z^0$ into neutrinos and antineutrinos. We prove that the total Hamiltonian has a unique ground state in Fock space and we establish a limiting absorption…
Bose polarons, quasi-particles composed of mobile impurities surrounded by cold Bose gas, can experience strong interactions mediated by the many-body environment and form bipolaron bound states. Here we present a detailed study of heavy…
Superconductivity in the two component model of coexisting local electron pairs (hard-core charged bosons) and itinerant fermions coupled via charge exchange mechanism is discussed. The cases of isotropic s-wave and anisotropic pairing of…
Conjugated polymers are observed to aggregate in solution. To account for this observation we propose a inter-chain binding mechanism based on the intermolecular tunneling of the delocalized $\pi$-electrons occurring at points where the…
Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbitals than in a parent set of canonical orbitals. However, many…
We present a similarity transformation theory based on a polynomial form of a particle-hole pair excitation operator. In the weakly correlated limit, this polynomial becomes an exponential, leading to coupled cluster doubles. In the…
We show that in anharmonic one-dimensional crystal lattices pairing of electrons or holes in a localized bisolectron state is possible due to coupling between the charges and the lattice deformation that can overcompensate the Coulomb…
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.…