Adrian E. Roitberg

TL;DR: This contribution contains the commentaries of the three authors about two papers in this issue of TCA that present alternative views of the role of conformational changes in the specificity of enzyme DNA polymerase β.

TL;DR: In this paper, experimental and theoretical studies of the hydroxylation of a family of benzocycloarene compounds were performed in order to understand the factors affecting product distribution, catalytic rate and cofactor utilization.

TL;DR: In this article, the authors discussed the possibility of using the energy of the transmitted electron (ϵ) as a control parameter in electron transfer (ET) reactions and showed that the change in response of the system is entirely contained, within the simplest model, in the effective electronic coupling, which exhibit sharp changes in the resonance region and near its minima as a function of ϵ.

TL;DR: The current study indicates that semiempirical models may be improved to accurately reproduce an ab initio minimum reaction path at a considerably lower cost.

TL;DR: This work investigates the photoinduced processes that take place on a phenylene-ethynylene dendrimer, consisting of nine equivalent linear chromophore units or branches, and finds triple bond excitations coincide with the localization of the electronic transition densities, suggesting that the intramolecular energy redistribution is a concerted electronic and vibrational energy transfer process.