119 citations · 1.1k across the 41 of their papers we have counts for
8 papers · 1 filter
Calculation of the graphene C 1 core level binding energy
Toma Susi, Duncan J. Mowbray, Mathias P. Ljungberg +1
X-ray photoelectron spectroscopy (XPS) combined with first principles modeling is a powerful tool for determining the chemical composition and electronic structure of novel materia…
PFO-BPy Solubilizers for SWNTs: Modelling of Polymers from Oligomers
Livia N. Glanzmann, Duncan J. Mowbray, Angel Rubio
Due to their exeptional physical properties, single walled carbon nanotubes (SWNTs) embedded in organic polymers (polymer-SWNT hybrid systems) are promising materials for organic p…
Theoretical electron energy loss spectroscopy of isolated graphene
Duncan J. Mowbray
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…
Time-Dependent Density-Functional Theory of Strong-Field Ionization of Atoms under Soft X-Rays
Alison Crawford-Uranga, Umberto De Giovannini, Esa Räsänen +8
We demonstrate the capabilities of time-dependent density functional theory (TDDFT) for strong-field, short wavelength (soft X-ray) physics, as compared to a formalism based on rat…
Using surface plasmonics to turn on fullerene's dark excitons
V. Despoja, D. J. Mowbray
Using our recently proposed Bethe-Salpeter formulation, we explore the optical absorption spectra of fullerene (C) near coinage metal surfaces (Cu, Ag, and Au). We…
Quasiparticle level alignment for photocatalytic interfaces
Annapaoala Migani, Duncan J. Mowbray, Jin Zhao +2
Electronic level alignment at the interface between an adsorbed molecular layer and a semiconducting substrate determines the activity and efficiency of many photocatalytic materia…