Peter J. Rossky

TL;DR: In this paper, a detailed analysis of the structural properties of the liquid farther from the surface can be understood as effects imposed by this surface structure, and the results show that the hydration structure of large hydrophobic surfaces can be very different from that of small hydrophilic molecules.

TL;DR: This real-time view of hot CT exciton formation and relaxation using femtosecond nonlinear optical spectroscopies and non-adiabatic mixed quantum mechanics/molecular mechanics simulations in the phthalocyanine-fullerene model OPV system sets the fundamental time limit for competitive charge separation channels that lead to efficient photocurrent generation.

TL;DR: In this article, the structure and dynamics of liquid water at the interface with three solid surfaces have been investigated via molecular dynamics simulation, and the results of analysis show that, as expected, the solvent near each of the two hydrophobic surfaces behaves essentially equivalently, with loss of hydrogen bonding at the interfaces.

TL;DR: Chemical Science Division, Pacific Northwest National Laboratory, P.O. Box 999, Richland, Washington 99352; Department of Chemistry, ShelbyHall, University of Alabama, Box 870336, Tuscaloosa, Alabama 35487-0336; Notre Dame Radiation Laboratory, Universityof Notre Dame,Notre Dame, Indiana 46556.

TL;DR: In this paper, the first few alkali halides in water were calculated using the specialization of the extended RISM equation to infinitely dilute systems, and the correlation functions and interionic potentials of mean force were calculated for a set of models corresponding to the first many halide in water.