The cover picture symbolically shows formation of three pnictogen bonds by the antimony triiodide molecule, which is depicted as three-headed dragon Zmey Gorynych. heads represent iodine atoms and tails – positively charged regions atom. Neighboring “bite” all to form at one antimone center. coloring Gorynych corresponds electrostatic potential (ESP) mapped on molecular surface, ranging from re...

In this investigation, two methods for characterizing membrane surface potential are investigated. Results from atomic force microscopy (AFM) analyses are compared with streaming potential measurements. In calculating surface potential from AFM force measurements, assumptions of constant charge and constant potential were both considered for modeling electrostatic interactions. For a ceramic mi...

Present work describes the UV–Visible and FT-IR spectral behavior of highly functionalized diarylmethanes via theoretical investigations. Analyses both experimental UV data were in good agreement with assigned bands. In addition, calculations pertaining to natural bond orbitals (NBOs) mapped molecular electrostatic potential surface (MEPS) also performed, revealing that strongest hyperconjugati...

A simple statistical mechanical approach is applied to calculate the profile of the density of the number of particles and the profile of the electrostatic potential of an electric double layer formed by a charged cylindrical surface in contact with electrolyte solution. The finite size of particles constituting the electrolyte solution is considered by including the excluded volume effect with...

We investigate the interfacial structure of ionic solutions consisting of alkali halide ions in water at concentrations in the range 0.2-1.0 molal and at 300 K. Combining molecular dynamics simulations of point charge ion models and a recently introduced computational approach that removes the averaging effect of interfacial capillary waves, we compute the intrinsic structure of the aqueous int...

This communication reports experimental and theoretical evidences of ?-hole interactions in adducts between nitrogen or oxygen nucleophiles tetroxides osmium other group 8 elements. Cocrystals pyridine N-oxide derivatives tetroxide are characterized through various techniques rationalized as using DFT calculations several computational tools. We propose the term “osme bond” (OmB, Om=Fe, Ru, Os,...

Tools that compute and visualize biomolecular electrostatic surface potential have been used extensively for studying biomolecular function. However, determining the surface potential for large biomolecules on a typical desktop computer can take days or longer using currently available tools and methods. Two commonly used techniques to speed-up these types of electrostatic computations are appr...