With new ab initio band structure calculations, we show that the Cu x 2 -y 2 and z 2 bands have a symmetry allowed crossing which occurs at the Fermi level for optimally doped La 1.85 Sr 0.15 CuO 4 . This unique characteristic makes formation of inter-band Cooper pairs possible. This new theory is able to explain all of these sometimes bizarre phenomena in terms which are simpler and more far reaching than ever proposed.
More detail appears in the above link and in our publications .
This process is used to boost the octane rating of gasoline and involves a complex catalytic network of reactions. The model is based on thermochemical data derived from ab initio calculations and is simpler than most as a result of a careful lumping strategy. These parameters were fit to experimental data for a C6 feed and the model was tested for robustness against C7 and C8 feeds. Chevron now uses the model to set conditions for its reactor. In addition to other projects for Chevron, we are currently developing a similar model for paraffin hydrocracking.