Peter J. Rossky

TL;DR: In this paper, the conclusions of the original report are based on identifiable characteristic trends in several observables with cluster size, and the numerical comparison between simulated and experimental vertical detachment energies emphasized by Verlet et al. reflect quantitative limitations of our atomistic model, but, in their opinion, do not undermine these conclusions.

TL;DR: In this paper, the authors used nonadiabatic quantum molecular dynamics simulations to simulate the pump-andprobe photoexcitation experiments of the ground state equilibrium solvated electron in methanol carried out by Barbara et al.

TL;DR: In this article, a molecular dynamics investigation of the electronic decoherence rate for electron transfer (ET) in a solvated protein molecule is presented, and it is shown that decoherent occurs on an ultrafast time scale of 2.4 fs, considerably faster than fluctuations in the electronic coupling.

TL;DR: The structural analysis indicates that these cluster anions with larger vertical detachment energies (VDEs) more frequently stabilize the electron by double-acceptor-type water molecules and exhibit a weak temperature dependence of the VDE compared with the quenched clusters.

TL;DR: The topography of the peptide-water interface was found to be critical in determining the enthalpic nature of hydrophobic hydration, and this result engenders reconsideration of the validity of using free energy parameters that depend solely on the chemical nature of constituent moieties in characterizing hydrophilic hydration of proteins and biomolecules in general.