This is a collection of protocols of QC calculations for the paper "Impact of Edge Oxidation State on Red-Ox Barriers during Hydrocarbon Oxydehydrogenation over Carbon Nanotube Catalysts: a Theoretica
Coordinates of special configurations that have HOMO and LUMO most close to the the VBM and CBM of the average DOS. These confgurations were used to compute the DOS and dielectric functions. Formats:
Clays have been used in several technological areas. One of the most usual applications is their incorporation into organic materials. Nonetheless, natural clays are hydrophobic being incompatible wit
