Christine A. Schwerdtfeger

TL;DR: The most potent molecules have high activity against an expressed FPPS from Leishmania major, in Dictyostelium discoideum growth inhibition, in gammadelta T cell activation and in an in vitro bone resorption assay.

TL;DR: Calculating the relaxation pathways following photoexcitation augment the original interpretation of the experimental data by providing evidence of proton transfer on the EPT state prior to decay to the ground state.

TL;DR: Analysis of these simulations elucidates the importance of multiple relaxation time scales and the inertial component of the solvent response, as well as potential shortcomings of the analytical theories based on single time scale solvent relaxation models.

TL;DR: Nonadiabatic dynamics simulations of photoinduced proton-coupled electron transfer in a phenol-amine complex in solution were performed, finding the overall decay to the ground vibronic state was found to be comprised of relatively fast decay from a lower proton vibrational state of S1 to a highly excited proton vibration state of the ground S0 electronic state.

TL;DR: Advantages of the variational 2-RDM method include: (i) rigorous lower bounds on the ground-state energies, (ii) polynomial scaling of the calculation with N, and (iii) independence of the N-representability conditions from a reference wave function, which enables the modeling of multiple quantum phases.