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Gabriele Sclauzero

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Related publications (7)

Please note that this is not a complete list of this person’s publications. It includes only semantically relevant works. For a full list, please refer to Infoscience.

Intercalation of H at the graphene/SiC(0001) interface: Structure and stability from first principles

Alfredo Pasquarello, Gabriele Sclauzero

We investigate the intercalation of hydrogen at the graphene/SiC(0001) interface through atomistic models characterized by very low strains both in the epitaxial graphene and in the SiC substrate. Adsorption of H at the interface is always stable but shows ...

Elsevier2014

Efficient DFT+U calculations of ballistic electron transport: Application to Au monatomic chains with a CO impurity

Gabriele Sclauzero

An efficient method for computing the Landauer-Buttiker conductance of an open quantum system within DFT + U is presented. The Hubbard potential is included in electronic-structure and transport calculations as a simple renormalization of the nonlocal pseu ...

Amer Physical Soc2013

Infrared spectra of jennite and tobermorite from first-principles

Alfredo Pasquarello, Gabriele Sclauzero, Alexandre Vidmer

The infrared absorption spectra of jennite, tobermorite 14 angstrom, anomalous tobermorite 11 angstrom, and normal tobermorite 11 angstrom are simulated within a density-functional-theory scheme. The atomic coordinates and the cell parameters are optimized ...

Pergamon-Elsevier Science Ltd2014