This review deals with electrostatic potentials within solid/electrolyte interfaces. The electrostatic potentials of several planes are defined and discussed: the inner surface potential affecting the state of charged surface species due to interactions with potential determining ions (Ψ0), the potential affecting the state of associated counterions (Ψβ), the potential at the onset of diffuse l...

A simple method is presented for estimating the molecular electrostatic potential in and around molecules using systematic molecular fragmentation. This approach estimates the potential directly from the electron density. The accuracy of the method is established for a set of organic molecules and ions. The utility of the approach is demonstrated by estimating the binding energy of a water mole...

BACKGROUND The V3 loop of the glycoprotein gp120 of HIV-1 plays an important role in viral entry into cells by utilizing as coreceptor CCR5 or CXCR4, and is implicated in the phenotypic tropisms of HIV viruses. It has been hypothesized that the interaction between the V3 loop and CCR5 or CXCR4 is mediated by electrostatics. We have performed hierarchical clustering analysis of the spatial distr...

Recent advances in the understanding of the properties of supernova remnant shocks have been precipitated by the Chandra and XMM X-ray Observatories, and the HESS Atmospheric Čerenkov Telescope in the TeV band. A critical problem for this field is the understanding of the relative degree of dissipative heating/energization of electrons and ions in the shock layer. This impacts the interpretatio...

The influence of hydrogen bonding on the electrostatic potentials and sensitivity selected energetic molecules was studied by quantum chemical calculations.

A review of the literature on the calculation of electrostatic potentials, fields, and field gradients in systems consisting of charges and dipoles using the Ewald summation technique is presented. Discrepancies between the previous formulas are highlighted, and an error in the derivation of the reciprocal contributions to the electrostatic field and field gradient is corrected. The new formula...