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Nuclear Quadrupole Hyperfine Structure in HC14N/H14NC and DC15N/D15NC Isomerization: A Diagnostic Tool for Characterizing Vibrational Localization
Bryan M. Wong
Large-amplitude molecular motions which occur during isomerization can cause significant changes in electronic structure. These variations in electronic properties can be used to i…
Optoelectronic and Excitonic Properties of Oligoacenes: Substantial Improvements from Range-Separated Time-Dependent Density Functional Theory
Bryan M. Wong, Timothy H. Hsieh
The optoelectronic and excitonic properties in a series of linear acenes (naphthalene up to heptacene) are investigated using range-separated methods within time-dependent density…
Enhanced Photocurrent Efficiency of a Carbon Nanotube Electromagnetically Coupled to a Photonic Structure
Bryan M. Wong, Alfredo M. Morales
We present photocurrent power-enhancement calculations of a carbon nanotube p-n junction electromagnetically coupled to a highly-efficient photonic structure. Particular attention…
Noncovalent Interactions in Supramolecular Complexes: A Study on Corannulene and the Double Concave Buckycatcher
Bryan M. Wong
Stimulated by the recent observation of π-π interactions between C60 and corannulene subunits in a molecular tweezer arrangement (J. Am. Chem. Soc. 2007, 129, 3842), a density func…
Coumarin Dyes for Dye-Sensitized Solar Cells - A Long-Range-Corrected Density Functional Study
Bryan M. Wong, Joseph G. Cordaro
The excited-state properties in a series of coumarin solar cell dyes are investigated with a long-range-corrected (LC) functional which asymptotically incorporates Hartree-Fock exc…