for Seminar on 10 April 2015 Engineering electron transfer among bacteria for improved bioenergy and biofuels. Nikhil S. Malvankar. Burroughs Wellcome Fund CASI Fellow, Departments of Physics and Microbiology, University of Massachusetts, Amherst. Living cells are required to get rid of a large number of electrons left behind in metabolism when nutrients convert into energy. Aerobic organisms i...

Many people in the materials science and solid-state community are familiar with the acronym "DFT+U." For those less familiar, this technique uses ideas from model Hamiltonians that permit the description of both metals and insulators to address problems of electron over-delocalization in practical implementations of density functional theory (DFT). Exchange-correlation functionals in DFT are o...

Insulated polythiophenes with a polyrotaxane-like 3D architecture have shown excellent intrawire hole mobility, allowing their use in interesting optoelectronic applications. This is due to the isolation of ?-conjugated backbones that warrants for stabilization quasi-planar conformation polythiophene core and prevents electronic communication between adjacent chains. Thus, polythiophene-based i...

Exciton delocalization and singlet excitation energy transfer have been systematically studied for the complete set of 16 DNA nucleobase dimers in their ideal, single-strand stacked B-DNA conformation, at the MS-CASPT2 level of theory. The extent of exciton delocalization in the two lowest (π,π(*)) states of the dimers is determined using the symmetrized one-electron transition density matrices...

The block-localized wave function (BLW) method, which can derive optimal electron-localized state with intramolecular electron delocalization completely deactivated, has been combined with the polarizable continuum model (PCM) to probe the variation of the anomeric effect in solution. Currently both the hyperconjugation and electrostatic models have been called to interpret the anomeric effect ...

Stepwise reduction of the diiminopyridine (dimpyr) complex, dimpyrZnCl2, by KC8 leads to molecular zinc compounds dimpyrZnCl (2) and dimpyrZnCl(DMAP) (3, DMAP = 4-dimethylaminopyridine), which were characterized by X-ray diffraction and EPR spectroscopy. Compound 2 shows an unusual nearly square planar geometry of the zinc atom equally ligated by two imine groups. X-ray crystallographic and EPR...