The mechanical properties of oxalic acid dihydrate and anhydrous oxalic acid (α and β
polymorphic forms) were obtained by using rigorous theoretical solid-state methods based …

A detailed study of the behavior under pressure of four important organic acids using the first-
principles solid-state methodology is presented. These organic acids are the L-(+)-lactic …

The structure and Raman spectrum of schoepite mineral,[(UO2) 8O2 (OH) 12]· 12H2O, was
studied by means of theoretical calculations. The computations were carried out by using …

Titanium tetra hydride is considered for hydrogen storage purposes. Firstly, formation
energy, hydrogen desorption temperature and gravimetric hydrogen density of TiH 4 is …

The design of a safe spent nuclear fuel repository requires the knowledge of the stability of
the secondary phases which precipitate when water reaches the fuel surface. Studtite is …

The structural, elastic, optical and electronic behavior of CaSiO 3 monoclinic polymorph are
estimated utilizing ultrasoft pseudo-potential technique operated in CASTEP code. The …

Gamma uranium trioxide, γ-UO3, is one of the most important polymorphs in uranium
trioxide system, which is common throughout the nuclear fuel cycle and used industrially in …

The structure, thermodynamic and mechanical properties of becquerelite mineral, Ca (UO2)
6O4 (OH) 6· 8H2O, were studied by means of theoretical solid-state calculations based on …

The stability, elastic moduli and deformation behavior of graphene-based diamond-like
phases are examined by molecular dynamics simulations. Three important criteria are …

The thermodynamic and mechanical properties of rutherfordine, a uranyl carbonate mineral,
were studied by means of first principles calculations based on density functional theory …