Stability and structural properties of vacancy-ordered and -disordered ZrCx

The origin of vacancy ordering in ZrCx is explained considering structure geometry, electronic charge distribution, and atomic bonding features, and linked to stability and volume trends in the vacancy-ordered and -disordered zirconium carbides.

X-ray dynamical diffraction in amino acid crystals: a step towards improving structural resolution of biological moleculesviaphysical phase measurements

In this work, experimental and data analysis procedures were developed and applied for studying amino acid crystals by means of X-ray phase measurements. The results clearly demonstrated the sensitivity of invariant triplet phases to electronic charge distribution in D-alanine crystals, providing useful information for molecular dynamics studies of intermolecular forces. The feasibility of using phase measurements to investigate radiation damage mechanisms is also discussed on experimental and theoretical grounds.

The effect of alkali metal ions on the electronic structure ofp-anisic acid1

FT-IR (in solid state and solution), FT-Raman, UV and1H,13C NMR spectra of p-methoxybenzoic (p-anisic) acid and lithium, sodium, potassium, rubidium and caesiump-methoxybenzoates (p-anisates) were registered, assigned and analyzed. The structures of anisic acid and Li, Na and Kp-anisates were optimised at the B3LYP/6-311++G** level. The IR spectra and NPA, ChelpG and MK atomic charges were calculated. The effect of metal ions on the electronic charge distribution in ligand was discussed.