Now showing items 1-3 of 3
Long-range corrected hybrid functionals for pi-conjugated systems: Dependence of the range-separation parameter on conjugation length
(Georgia Institute of Technology, 2011-11)
Long-range corrected hybrids represent an increasingly popular class of functionals for density functional theory (DFT) that have proven to be very successful for a wide range of chemical applications. In this Communication, ...
Integrated organic photovoltaic modules with a scalable voltage output
(Georgia Institute of Technology, 2006-12)
Efficient organic photovoltaic modules and cells have been fabricated based on a blend of poly(3-hexylthiophene) (P3HT) and a soluble C₇ ₀ derivative, [6,6]-phenyl C₇ ₁ butyric acid methyl ester (PCBM-70). Power conversion ...
The electronic structure of oxo-Mn(salen): Single-reference and multireference approaches
(Georgia Institute of Technology, 2006-04)
Using single- and multireference approaches we have examined many of the low-lying electronic states of oxo-Mn(salen), several of which have not been explored previously. Large complete-active-space self-consistent-field ...