the storage capacity of hydrogen on na-decorated born nitride nanotubes (bnnts) is investigated by using density functional theory within quantum espresso and gaussian 09. the results obtained predict that a single na atom tends to occupy above the central region of the hexagonal rings in (5,0) and (3,3) bnnt structures with a binding energy of -2.67 and -4.28 ev/na-atom respectively. when a si...

in this study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (bnnt) has been investigated by quantum calculations. in order to find the preferred adsorption site, different positions and orientations were considered. the impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of ...

background: systemic lupus erythematosus is a systemic autoimmune disorder with unclear etiology. the importance of some genes in the development of systemic lupus erythematosus has been implicated. the gene polymorphism in codon 72 has attracted a lot of attention and its role in the occurrence or progression of many cancers and autoimmune diseases especially systemic lupus erythematosus has b...

An approach to generalize any kind of collinear functional in density theory noncollinear functionals is proposed. This satisfies the correct limit for functional, guaranteeing that exact after generalization still spins. Besides, it has well-defined and numerically stable derivatives, a desired feature spin-flip time-dependent theory. Furthermore, provides local torque, hinting at its applicat...

The original derivation of Power Functional Theory, Schmidt and Brader, JCP 138, 214101 (2013), is reworked in some detail with a view to clarifying simplifying the logic making explicit various functional dependencies. We note issues development suggest modification that allows us avoid them. In process we also an alternative interpretation our results bears surprising similarities classical D...