topological indices are the numerical value associated with chemical constitution purporting for correlation ofchemical structure with various physical properties, chemical reactivity or biological activity. graph theory is adelightful playground for the exploration of proof techniques in discrete mathematics and its results haveapplications in many areas of sciences. one of the useful indices ...

In this paper, a detailed study of the local aromaticity in a series of cyclopenta-fused linear polyacenes (acenaphthylene derivatives) was performed using several different criteria of aromaticity. Namely, the energy effect (ef), bond resonance energy (BRE), harmonic oscillator model of aromaticity (HOMA) index, multi centre delocalization indices (MCI), electron density at ring critical point...

We study the effect of coherent propagation of two interacting particles in an effective 2-3-d disordered potential. Our numerical data demonstrate that in dimension d > 2, interaction can lead to two–particles delocalization below one–particle delocalization border. We also find that the distance between the two delocalized particles (pair size) grows logarithmically with time. As a result pai...

The optoelectronic properties of conjugated porphyrin arrays render them excellent candidates for use in a variety of molecular electronic devices. Understanding the factors controlling the electron delocalization in these systems is important for further developments in this field. Here, we use transient EPR and ENDOR (Electron Nuclear Double Resonance) to study the extent of electronic deloca...

Carbonyl-carbonyl (C=O···C'=O') interactions are ubiquitous in both small and large molecular systems. This interaction involves delocalization of a lone pair (n) of a donor oxygen into the antibonding orbital (π*) of an acceptor carbonyl group. Analyses of high-resolution protein structures suggest that these carbonyl-carbonyl interactions prefer to occur in pairs, that is, one donor per accep...

This paper examines five different models of electron thermal transport in laser produced spherical implosions. These are classical, classical with a flux limit f , delocalization, beam deposition model, and Fokker-Planck solutions. In small targets, the results are strongly dependent of f for flux limit models, with small f ’s generating very steep temperature gradients. Delocalization models ...

We report on the existence of stable, completely delocalized response regimes in a nonlinear defective periodic structure. In this state of complete delocalization, despite the presence of the defect, the system exhibits in-phase oscillation of all units with the same amplitude. This elimination of defect-borne localization may occur in both the free and forced responses of the system. In the a...

The quark delocalization and color screening model, a quark potential model, is used for a systematic search of dibaryon candidates in the u, d and s three flavor world. Color screening which appears in unquenched lattice gauge calculations and quark delocalization (which is similar to electron delocalization in molecular physics) are both included. Flavor symmetry breaking and channel coupling...

In this work we quantify the local aromaticity of six-membered rings in a series of planar and bowl-shaped polycyclic aromatic hydrocarbons (PAHs) and fullerenes. The evaluation of local aromaticity has been carried out through the use of structurally (HOMA) and magnetically (NICS) based measures, as well as by the use of a new electronically based indicator of aromaticity, the para delocalizat...