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"The proposal aims at the development of a generally applicable semiempirical approach that goes beyond the current standard model by including explicit orthogonalization and dispersion terms into the semiempirical Hamiltonian. We have recently shown in preliminary work on organic molecules that such orthogonalization models (OMx = OM1, OM2, OM3) are significantly more accurate than standard semie ...

The present project is aimed to the development of a multi-step process for the production of second-generation biofuels from lignocellulosic biomass in a cost-efficient way through the use of tailored nanostructured catalysts. The proposed process is based on the cascade combination of three catalytic transformations: catalytic pyrolysis, intermediate deoxygenation and hydrodeoxygenation. The seq ...