The success of solar fuel technology relies on the development of efficient catalysts that can oxidize or reduce water. All molecular water-oxidation catalysts reported thus far are transition-metalâ€¦ (More)

We investigated the electronic properties of N(5)-ethyl flavinium perchlorate (Et-Fl(+)) and compared them to those of its parent compound, 3-methyllumiflavin (Fl). Absorption and fluorescenceâ€¦ (More)

We investigated the oxidation behavior of 5-ethyl-4a-hydroxy-3-methyl-4a,5-dihydrolumiflavin (pseudobase Et-FlOH) in acetonitrile with the aim of determining if the two-electron oxidized Et-FlOH(2+)â€¦ (More)

Construction of the exact exchange matrix, K, is typically the rate-determining step in hybrid density functional theory, and therefore, new approaches with increased efficiency are highly desirable.â€¦ (More)

An efficient new molecular orbital (MO) basis algorithm is reported implementing the pair atomic resolution of the identity approximation (PARI) to evaluate the exact exchange contribution (K) toâ€¦ (More)

Electronic structure calculations demonstrate poor scaling behavior for large systems. Expensive correction procedures are often necessary to obtain good results, and many of these methods, such asâ€¦ (More)

Linear-scaling algorithms must be developed in order to extend the domain of applicability of electronic structure theory to molecules of any desired size. However, the increasing complexity ofâ€¦ (More)