The concept of the equalization of atomic electronegativities accompanying molecule formation is applied to a study of the electronic structure of polyhedral clusters of main-group atoms such as Ge, Sn, Pb, TI, and Bi. Emphasis is placed upon charged clusters such as Sn9-,Pb:-(x =0+9), Sn+,Ge;-, Sn8-= Pb,T15-, Sn,Bii-, SnTei-, etc. The role of the relativistic spin-orbit splitting of an np shel...

We use a layer-by layer electrostatic self-assembly technique to obtain in-plane oriented aggregates of mesogenic dye molecules cast from lyotropic chromonic liquid crystals (LCLCs) on mica substrates. The aqueous solutions of dye used for deposition are in the nematic phase. Atomic force microscopy and X-ray photoelectron spectroscopy of the dried film reveal that the LCLC molecules adsorb at ...

UNLABELLED BACKGROUND The alternative quantum mechanical description of total energy given by Bohmian theory was merged with the concept of the golden ratio and its appearance as the Heisenberg imbalance to provide a new density-based description of the valence atomic state and reactivity charge with the aim of clarifying their features with respect to the so-called DFT ground state and crit...

We use ab initio Quantum Mechanical (QM) calculations to derive a force field that accurately describes the atomic interactions in BaTiO3 allowing, via Molecular Dynamics (MD), the simulation of thousands of atoms. A key feature of the force field (denoted ReaxFF) is that charge transfer and atomic polarization are treated self-consistently. The charge on each atom is separated into a core, des...

PHEPS (pH-dependent Protein Electrostatics Server) is a web service for fast prediction and experiment planning support, as well as for correlation and analysis of experimentally obtained results, reflecting charge-dependent phenomena in globular proteins. Its implementation is based on long-term experience (PHEI package) and the need to explain measured physicochemical characteristics at the l...

We investigate the electrical properties of individual silicon nanocrystals (NCs) by means atomic/electrostatic force microscopy at atmospheric pressure, with sensitivity elementary charge. Using a tip bias close to sample surface potential for topography imaging, NCs reveal charge blinking properties, corresponding multi-state fluctuations their defect states. A transition from NC state chargi...

A recent experimental determination of the weak charge of atomic cesium is used to get implications for possible new physics. The new data imply positive upper and lower bounds on the new physics contribution to the weak charge, δNQW , requiring new physics of a type not severely constrained by the high energy precision data.

A new charge analysis is presented that gives an accurate description of the electrostatic potential from the charge distribution in molecules. This is achieved in three steps: first, the total density is written as a sum of atomic densities; next, from these atomic densities a set of atomic multipoles is defined; finally, these atomic multipoles are reconstructed exactly by distributing charge...

The atomic ground state density at the nucleus is bounded from above by a certain explicitly given positive constant times the third power of the nuclear charge.

The effects of chemical and structural surface heterogeneity on the CH4 adsorption behaviour on microporous carbons have been investigated using a hybrid theoretical approach, including the use of density functional theory (DFT), molecular dynamics (MD), and grand canonical Monte Carlo (GCMC) simulations. Bader charge analysis is first performed to analyze the surface atomic partial charges. Th...