643 citations · 1.2k across the 8 of their papers we have counts for
8 papers
The PAH emission characteristics of the reflection nebula NGC2023
Els Peeters, Charles W. Bauschlicher, Louis J. Allamandola +3
We present 5-20 micron spectral maps of the reflection nebula NGC2023 obtained with the Infrared Spectrograph SL and SH modes on board the Spitzer Space Telescope which reveal emis…
The Infrared Spectra of Very Large Irregular Polycyclic Aromatic Hydrocarbons (PAHs): Observational Probes of Astronomical PAH Geometry, Size and Charge
Charles W. Bauschlicher, Els Peeters, Louis J. Allamandola
The mid-IR spectra of six large, irregular PAHs with formulae (C84H24 - C120H36) have been computed using Density Functional Theory (DFT). Trends in the dominant band positions and…
The 5.25 & 5.7 m Astronomical Polycyclic Aromatic Hydrocarbon Emission Features
C. Boersma, A. L. Mattioda, C. W. Bauschlicher +3
Astronomical mid-IR spectra show two minor PAH features at 5.25 and 5.7 m (1905 and 1754 cm) that hitherto have been little studied, but contain information about th…
Current-voltage curves for molecular junctions: the effect of substituents
Charles W. Bauschlicher, John W. Lawson
We present current-voltage (I-V) curves for phenylene ethynylene oligomers between two Au surfaces computed using a Density Functional Theory/Green's Function approach. In addition…
Current-Voltage Curves for Molecular Junctions Computed Using All-Electron Basis Sets
Charles W. Bauschlicher, John W. Lawson
We present current-voltage (I-V) curves computed using all-electron basis sets on the conducting molecule. The all-electron results are very similar to previous results obtained us…
Transport in Molecular Junctions with Different Metallic Contacts
John W. Lawson, Charles W. Bauschlicher
Ab initio calculations of phenyl dithiol connected to Au, Ag, Pd, and Pt electrodes are performed using non-equilibrium Green's functions and density functional theory. For each me…