245 citations · 247 across the 2 of their papers we have counts for
3 papers
Computational design of chemical nanosensors: Transition metal doped single-walled carbon nanotubes
Duncan J. Mowbray, Juan María García-Lastra, Iker Larraza Arocena +3
We present a general approach to the computational design of nanostructured chemical sensors. The scheme is based on identification and calculation of microscopic descriptors (desi…
Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces
J. M. Garcia-Lastra, C. Rostgaard, A. Rubio +1
On the basis of first-principles G0W0 calculations we study systematically how the electronic levels of a benzene molecule are renormalized by substrate polarization when physisorb…
Electronic structure of polychiral carbon nanotubes
Ph. Lambin, V. Meunier, A. Rubio
Most of the works devoted so far to the electronic band structure of multiwall nanotubes have been restricted to the case where the individual layers have the same helicity. By com…