the density functional theory (dft) and the natural bond orbital (nbo) calculations basedmethod b3lyp/6-31g* were carried out to study the interaction of carbon nanotube (8,0) withnitrobenzene in two situations perpendicular and parallel. formation energies of compounds,charges, the highest occupied molecular orbital (homo) and the lowest unoccupied molecular'orbital (lumo) and the homo-lumo ba...

asiatic citrus canker is a devastating disease resulting in drastic economic losses in citriculture worldwide. amongst three different types of the disease, i.e. a, a* and aw, the a* type is genetically less known. in order to comprehend the behavior of the asiatic citrus canker a*-type strain (xanthomonas citri subsp. citri) in the vicinity of the host cells, a targeted semi-quantitative trans...

We present a theoretical study of wetting phenomena and interactions between liquid–vapor interfaces based on the density functional theory. The focus is mostly on the impact of long-range van der Waals interactions both within the fluid and between the fluid and substrate. For the latter, we consider two models – hard wall and soft wall approximations – differing by the role of steric effects ...

Adsorption of NH3 and H2O molecules on pristine and B–doped Al12N12 nano–cage was investigated using density functional theory, by means of B3LYP and X3LYP functionals. Both NH3 and H2O molecules were found to bind to an Al atom of Al12N12 via chemisorption, releasing energies ranging from –1.48 to –1.53 and –1.16 to –1.22 eV, respectively. The binding energies of X3LYP functional are somewhat ...