Decreasing the sensitivity towards detonation of high-energy materials (HEMs) is ultimate goal numerous theoretical and experimental studies. It known that positive electrostatic potential above central areas molecular surface related to high molecules. Coordination compounds offer additional structural features can be used for adjustment values this class HEM compounds. By a careful combinatio...

We report investigations of hair surface potential under wetting at the nanometric scale by atomic force microscopy (AFM). Surface potential imaging was used to characterize the electrostatic properties of the hair samples. We found that the surface potential noticeably increases along the edges of the cuticles. These results are correlated with wetting behavior of different liquids performed u...

Elegant expressions are derived for the computation of dipole and quadrupole moments of molecules using the electrostatic potential and electric field evaluated on an oriented molecular surface. These expressions are implemented for Hirshfeld surfaces, applied to various molecular crystals, and compared with the results from the quantum theory of atoms in molecules. The effect of intermolecular...

A phase-field variational implicit-solvent approach is developed for the solvation of charged molecules. The starting point of such an approach is the representation of a solute-solvent interface by a phase field that takes one value in the solute region and another in the solvent region, with a smooth transition from one to the other on a small transition layer. The minimization of an effectiv...

We present a treecode-accelerated boundary integral (TABI) solver for electrostatics of solvated biomolecules described by the linear Poisson-Boltzmann equation. The method employs a wellconditioned boundary integral formulation for the electrostatic potential and its normal derivative on the molecular surface. The surface is triangulated and the integral equations are discretized by centroid c...

This study employs a comprehensive computational analysis of the 2-benzyloxy-1,2,4-triazolo[1,5-a] quinazolin-5(4H)-one (ID code: CCDC 834498) to explore its intermolecular interactions, surface characteristics, and crystal structure. Utilizing Hirshfeld technique Crystal Explorer 17.5, maps surfaces for detailed understanding atom pair close contacts interaction types. The also investigates co...

In this research, the effects of B, O and B&O−doped on the SO2 gas adsorption on the surface of the (4, 4) armchair AlNNTs are investigated by using DFT method. From optimized structures the geometrical and electrical properties, adsorption energy, gap energy, global hardness, electrical potential, HOMO−LUMO orbitals, density of states (DOS) plots, electrostatic potential (ESP) plots and NMR pa...

The antiserotoninergic activity at the serotonin receptor subtype 2 (5-HT2) of seven new 2-aminoethylbenzocyclanones was determined with respect to serotonin-induced contractions in rat aorta and compared with that of ketanserine (pA2 = 8.87). Competitive antagonism was observed in six compounds (6.72 < or = pA2 < or = 8.12). Three-dimensional structures and molecular electrostatic potential di...