Aurélien de la Lande

TL;DR: The energetic contribution of charge transfer to halogen bonding is found to be rather small, on average about 10% of the interaction energy, which is less than that in hydrogen bonds.

TL;DR: In this article, Wu and Van Voorhis proposed a constrained DFT approach for the study of long-range biological electron transfers within Marcus theory, which allows one to define chemically relevant nonadiabatic states and to compute the three key parameters entering the rate constant expression; the driving force (Δ G °), the reorganization energy (λ ), and the electronic coupling H DA.

TL;DR: This analysis suggests that, in addition to enabling the association and docking of the proteins, surface residues stabilize and control interprotein solvent dynamics in a concerted way.

TL;DR: This article takes advantage of the possibility to express atomic densities in terms of linear combination of Hermite Gaussian functions to improve the computation of the cDFT integration weights within the Hirshfeld and Voronoi deformation density electronic population approaches.

TL;DR: Four methods to calculate charge transfer integrals in the context of bridge-mediated electron transfer are tested and appear to give reliable results for both TB and TS ET and present a good alternative to expensive ab initio methodologies for large systems involving long-range charge transfers.