In this report, a molecular Debye-Hückel theory for ionic fluids is developed. Starting from the macroscopic Maxwell equations for bulk systems, the dispersion relation leads to a generalized Debye-Hückel theory which is related to the dressed ion theory in the static case. Due to the multi-pole structure of dielectric function of ionic fluids, the electric potential around a single ion has a m...

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...

Pharmacophore models play an essential role in drug discovery. Generating pharmacophore models which encode accurate molecular recognition features are highly dependent on properly defined annotations. Simplistic or ill-defined pharmacophore annotations which do not capture subtle electronic or geometric effects lead to many inaccuracies. SMARTS patterns which are often used to specify annotati...

A simple set of trimethylene-substituted even, fully-π-bonded, non-alternant monocycles is shown to have several key features in common with acyclic, even alternant polyenes at the Hückel level. These non-alternant molecules provide a bridge between alternant and non-alternant hydrocarbons. This topic might serve as a useful addition to Hückel theory courses targeted at senior undergraduate stu...