We have developed a numerical device model that consistently describes the current-voltage characteristics of polymer:fullerene bulk heterojunction solar cells. Bimolecular recombination and a temperatureand fielddependent generation mechanism of free charges are incorporated. It is demonstrated that in poly 2-methoxy53 ,7 -dimethyloctyloxy -p-phenylene vinylene OC1C10-PPVand 6,6 -phenyl C61-bu...

■ Abstract DNA secondary structure plays an important role in biology, genotyping diagnostics, a variety of molecular biology techniques, in vitro–selected DNA catalysts, nanotechnology, and DNA-based computing. Accurate prediction of DNA secondary structure and hybridization using dynamic programming algorithms requires a database of thermodynamic parameters for several motifs including Watson...

Motivated by the necessity to understand the pyrolysis of alkylated amines, unimolecular decomposition of acetamide is investigated herein as a model compound. Standard heats of formation, entropies, and heat capacities, are calculated for all products and transition structures using several accurate theoretical levels. The potential energy surface is mapped out for all possible channels encoun...

Unambiguous evidence for the formation of excited ions upon ultrafast bimolecular photoinduced charge separation is found using a combination of femtosecond time-resolved fluorescence up-conversion, infrared and visible transient absorption spectroscopy. The reaction pathways are tracked by monitoring the vibrational energy redistribution in the product after charge separation and subsequent ch...