The excited state dynamics of a N-methylformamide dimer in complex with water molecules has been studied using the complete active space self-consistent field (CASSCF) and CAS perturbation theory to the second order (CASPT2) methods. The extent of delocalization of the first two excited states resulting from (n → π*) transitions on both monomers was monitored during the time course of on-the-fl...

Polysilanes are known to exhibit the interesting property of σ-bond electron delocalization. By employing optical spectroscopy (UV-vis), it is possible to judge the degree of delocalization and also differentiate parts of the molecules which are conjugated or not. The current study compares oligosilanes of similar chain length but different substitution pattern. The size of the substituents det...

There is currently a great need for solid state lasers that emit in the infrared. Whether or not conjugated polymers that emit in the IR can be synthesized is an interesting theoretical challenge. We show that the requirement for such a material is that the exciton delocalization in the system be large, such that the optical gap is small. We develop a theory of exciton delocalization in conjuga...

A number of hexaarylbenzene compounds were studied theoretically, in order to compare energy changes as a result of the toroidal delocalization effect that is characteristic of all these species. The energy was studied taking advantage of locally designed isodesmic reactions. Results indicate that the amount of aromaticity manifested by each substituent is a factor that should be considered whe...

We study the eigenvectors of generalized Wigner matrices with subexponential entries and prove that they delocalize at optimal rate overwhelming probability. also high probability delocalization bounds sharp constants. Our proof uses an analysis eigenvector moment flow introduced by Bourgade Yau (2017) [18] to bound logarithmic moments for random small Gaussian components. then extend this cont...