In this chapter, we review our recent theoretical work on the formation of polyelectrolyte multilayers. The first layer is obtained by polyelectrolyte adsorption on a surface with an opposite charge. The adsorbed polyelectrolyte charge is sufficient to invert the charge of the surface. Each subsequent layer is bound to the previous one by the formation of a polyelectrolyte complex. Using a Deby...

Predicting retro-Brook reaction success or failure with simple MM2-Hückel models enables streamlined strategies towards previously inaccessible functionalized aryne and bisaryne precursors.

in the present study an alternative model allows the extension of the debye-hückel theory (dht) considering time dependence explicitly. from the electro-quasistatic approach (eqs) done in earlier studies time dependent potentials are suitable to describe several phenomena especially conducting media as well as the behaviour of charged particles in arbitrary solutions acting as electrolytes.this...

the solubility of kno3 in the mixed solvent (water 85%+methanol 15%) were determined by using solvent evaporating method at different temperatures (25, 30, 40, 50, 60 ;c). in addition the equilibrium constant of ion pair formation, kip, for k+no3 – ion-pair on the basis of fuoss contact ion pair model was calculated. upon choosing the extended debye-hückel model for estimating the mean activity...

Recently we introduced a nonlinear partial differential equation (nPDE) of the third order for the first time. This new model equation allows the extension of the Debye-Hückel Theory (DHT) considering time dependence explicitly. This also leads to a new formulation in the meaning of the nonlinear Poisson-Boltzmann Equation (nPBE) and therefore we call it the modified PoissonBoltzmann Equation (...

Abstract The equilibrium carbon-carbon (C-C) bond lengths in π -electron hydrocarbons are very sensitive to the electronic ground-state characteristic. In recent two papers by Stolarczyk and Krygowski (J Phys Org Chem, 34:e4154,e4153, 2021) a simple quantum approach, Augmented Hückel Molecular Orbital (AugHMO) model, is proposed for qualitative, as well quantitative, study of this phenomenon. s...

Large scale chemical reaction networks are a ubiquitous phenomenon, from the metabolism of living cells to processes in planetary atmospheres and chemical technology. At least some of these networks exhibit distinctive global features such as the "small world" behavior. The systematic study of such properties, however, suffers from substantial sampling biases in the few networks that are known ...

We present a full analytical solution of the multiconfigurational strongly correlated mixed-valence problem corresponding to the N-Hubbard ring filled with N-1 electrons, and infinite on-site repulsion. While the eigenvalues and the eigenstates of the model are known already, analytical determination of their degeneracy is presented here for the first time. The full solution, including degenera...