相关论文: An image of the heteroatom influence in acyclic po…

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…

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.…

The recently proposed Partition Theory (PT) [J.Phys.Chem.A 111, 2229 (2007)] is illustrated on a simple one-dimensional model of a heteronuclear diatomic molecule. It is shown that a sharp definition for the charge of molecular fragments…

Modifications of photoionization arising from resonant electron-electron correlations between neighbouring atoms in an atomic sample are studied. The sample contains atomic species A and B, with the ionization potential of A being smaller…

Hydrogen-bond networks govern molecular structure and function across chemistry, biology and materials science, yet their deterministic control at the atomic scale remains a central challenge (1-9).Here, we directly visualize how an…

The coil-globule transition of hetero-polymer chains is studied here. By means of extensive Molecular Dynamics simulations, we show that the transition is directly linked to the complexity of the chain, which depends on the number of…

An effective Hamiltonian and equations of motion for treating both the resonant dipole-dipole interaction between two-level atoms and the resonant atom-field interaction are derived, which can suitably be used for studying the influence of…

We develop a general theory of electron--hole recombination in organic light emitting diodes that leads to formation of emissive singlet excitons and nonemissive triplet excitons. We briefly review other existing theories and show how our…

Upon hydrogen bond formation, electronic charge density is transferred between the donor and acceptor, impacting processes ranging from hydration to spectroscopy. Here we use ab initio path integral simulations to elucidate the role of…

Interactions between out-of-plane dipoles in bosonic gases enable the long-range propagation of excitons. The lack of direct control over collective dipolar properties has hitherto limited the degrees of tunability and the microscopic…

The long-range forces that act between three atoms are analysed in both atom-diatom and atom-atom-atom representations. Expressions for atom-diatom dispersion coefficients are obtained in terms of 3-body nonadditive coefficients. The…

We investigate the growth of a film of some element B on a substrate made of another substrance A in a model of molecular beam epitaxy. A vertical exchange mechanism allows the A-atoms to stay on the growing surface with a certain…

An effective Hamiltonian is considered for hydrogen bonding between two molecules due to the quantum mechanical interaction between the orbitals of the H-atom and the donor and acceptor atoms in the molecules. The Hamiltonian acts on two…

The effect of external static charging on borophenes - 2D boron crystals - is investigated by using first principles calculations. The influence of the excess negative charge on the stability of the 2D structures is examined using a very…

Based on a consistent quantum microscopic approach, we investigate the peculiarities of collective polyatomic effects in atomic ensembles placed in a waveguide, caused by the presence of evanescent modes of electromagnetic field. We analyze…

Within the framework of quantization of the macroscopic electromagnetic field, equations of motion and an effective Hamiltonian for treating both the resonant dipole-dipole interaction between two-level atoms and the resonant atom-field…

We consider the effect of the long range dipole-dipole interaction on the excitation exchange dynamics of cold two-level atomic gase in the conditions where the size of the atomic cloud is large as compared to the wavelength of the dipole…

Complex oxides exhibit many intriguing phenomena, including metal-insulator transition, ferroelectricity/multiferroicity, colossal magnetoresistance and high transition temperature superconductivity. Advances in epitaxial thin film growth…

We study exciton quantum transfer along a molecular chain whilst accounting for the effects of permanent dipoles that are induced by charge displacements in the molecular orbitals. These effects are typically neglected as they do not arise…

In this work, we report an interesting observation of partial ionic bonding due to charge transfer in homogeneous sodium clusters. The charge transfer causes the electronic charge to accumulate on the surface, and the resulting charges on…