This account presents a summary of recent work describing the control and fabrication of self-
organized molecular adlayers on solid substrates. These results demonstrate that …

SIESTA was developed as an approach to compute the electronic properties and perform
atomistic simulations of complex materials from first principles. Very large systems, with an …

Although monkeys can perceive complex stimuli such as faces, only the higher apes are
capable of recognizing their own face in a mirror. Here we show that in humans the right …

We have used scanning tunneling spectroscopy to spatially map the energy-resolved local
density of states of individual C 60 molecules on the Ag (100) surface. Spectral maps were …

We present a first-principles numerical implementation of Landauer formalism for electrical
transport in nanostructures characterized down to the atomic level. The novelty and interest …

Motivated by the discovery of the superatom states of C60 molecules, we investigate the
factors that influence their energy and wave function hybridization into nearly free electron …

Understanding and controlling molecular orientations in self-assembled organic
nanostructures are crucial to the development of advanced functional nanodevices …

Building upon traditional quantum-chemistry calculations, we have implemented an ab initio
method to study the electrical transport in nanocontacts. We illustrate our technique …