Now showing items 1-5 of 5
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 ...
Quantum-chemical investigation of second-order nonlinear optical chromophores: Comparison of strong nitrile-based acceptor end groups and role of auxiliary donors and acceptors
(Georgia Institute of Technology, 2006-01)
We report a detailed quantum-chemical investigation of donor-acceptor substituted dipolar nonlinear optical chromophores incorporating the 4-(dimethylamino)phenyl donor end group and a variety of strong heterocyclic acceptor ...
Structure-property relationships for three-photon absorption in stilbene-based dipolar and quadrupolar chromophores
(Georgia Institute of Technology, 2006-07)
Based on essential-state models for three-photon absorption (3PA), we have investigated the structure-property relationships for stilbene-based dipolar and quadrupolar chromophores. The emphasis lies on the evolution of ...
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 ...
Hybrid correlation models based on active-space partitioning: Seeking accurate O(N ⁵) ab initio methods for bond breaking
(Georgia Institute of Technology, 2006-08)
Møller-Plesset second-order (MP2) perturbation theory remains the least expensive standard ab initio method that includes electron correlation, scaling as O(N ⁵) with the number of molecular orbitals N. Unfortunately, when ...