Roberto Car

TL;DR: The process yields a wrinkled sheet structure resulting from reaction sites involved in oxidation and reduction processes, and functionalized graphene produced by this method is electrically conducting.

TL;DR: In this article, a detailed analysis of the thermal expansion mechanism of graphite oxide to produce functionalized graphene sheets is provided, where it is shown that the decomposition rate of the epoxy and hydroxyl sites exceeds the diffusion rate of evolved gases, yielding pressures that exceed the van der Waals forces holding the graphene sheets together.

TL;DR: Quantum ESPRESSO as discussed by the authors is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density functional theory, density functional perturbation theory, and many-body perturbations theory, within the plane-wave pseudo-potential and projector-augmented-wave approaches.

TL;DR: It is shown that the screening and the many-body vdW energy play a significant role even for rather small molecules, becoming crucial for an accurate treatment of conformational energies for biomolecules and binding of molecular crystals.

TL;DR: It is shown how the ultrasoft pseudopotentials which have recently been proposed by Vanderbilt can be implemented efficiently in the context of Car-Parrinello molecular-dynamics simulations.