119 citations · 1.1k across the 41 of their papers we have counts for
5 papers · 1 filter
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…
Channeling of protons through carbon nanotubes
Duško Borka, Srdjan Petrović, Nebojša Nešković
This book contains a thorough theoretical consideration of the process of proton channeling through carbon nanotubes. We begin with a very brief summary of the theoretical and expe…
Tuning MgB_2(0001) surface states
V. Despoja, D. J. Mowbray, V. M. Silkin
Surface state localization and hybridization on B, Mg, and Li terminated MgB_2(0001) surfaces are studied within density functional theory (DFT). For the B terminated surface we fi…
Theoretical spectroscopy techniques applied to graphene EELS and optics
D. J. Mowbray, P. Ayala, V. Despoja +2
A thorough understanding of the electronic structure is a necessary first step for the design of nanoelectronics, chemical/bio-sensors, electrocatalysts, and nanoplasmonics using g…
Anomalous insulator metal transition in boron nitride-graphene hybrid atomic layers
Li Song, Luis Balicas, Duncan J. Mowbray +8
The study of two-dimensional (2D) electronic systems is of great fundamental significance in physics. Atomic layers containing hybridized domains of graphene and hexagonal boron ni…