Roberto Car

TL;DR: The authors' analysis shows distinct spectral features associated with the dithiol-bridging NH mode for compounds having a DTN bridge, which, however, would have been obscured by the H2O vibrations in existing measurements, but if indeed nitrogen is present, a combination of selective deuteration and chemical inactivation with CO would create a unique signature in an accessible region of the infrared spectrum, whose position and intensity are predicted.

TL;DR: In this article, an alternative formulation that can be seen as a generalization of the Boltzmann transport equation (BTE) to the fully quantum mechanical case is presented. But it cannot be directly applied to systems with a finite current, because such devices are out of equilibrium.

TL;DR: In this paper, the effect of Te vacancies and Te adatoms on the electronic properties of topological insulators was investigated and it was shown that the Te vacancies have a formation energy of 2.21 eV, while the formation energy for the Te adats is much lower with 0.72 eV.

TL;DR: In this article, a first-principles approach was used to study Si 2p core-level shifts at water and hydrogen covered Si(001)2×1 surfaces.

TL;DR: By using “natural spin-orbitals” to describe the motion of individual electrons, solving for them together with their joint and individual probabilities of occurrence within the system, this work is able to account better for electron correlation when strong while avoiding self-interaction and maintaining the growth of computation cost at the level of Hartree–Fock theory.