This paper is intended to give a review on relativistic atomic structure calculations [1] with emphasis on the Multiconfigurational-Dirac-Foek method, Dr Crossley has summarized in his preeeeding paper most of the non-relativistic methods whieh lead to good binding energies and transition probabilities. Both quantities are espeeially important in astrophysies and plasma physies. Sinee relativis...

the molecular geometry of complex of adenine with 8 water molecules was calculated with hartree-fock (hf). the standard 6-31g(d) basis set has been employed. the existence of c-h…o hydrogen bonds between the water molecules and the hydrophobic part of nucleobase is stablished. we optimized structures and computed interaction energies of all complexes of adenine with water molecules step by step...

Powder diffraction is a major component of any condensed matter scientist’s arsenal, providing the investigator a way to directly map the location of atoms inside of a material. The most common diffraction experiments provide insights into the average atomic structure of materials, which can break down when materials have lowered local symmetry, or are disordered. Analysis of the pair distribut...