Peter J. Rossky

TL;DR: In this article, a new method for calculating the Wigner transform of the Boltzmann operator in the canonical ensemble is reported. But the method is not suitable for large systems.

TL;DR: In this article, molecular dynamics simulations of water confined between nanoscale surfaces (≈3.2 × 3.2 nm2) with various patterns of hydrophobicity and hydrophilicity at T = 300 K, −0.05 GPa ≤ P ≤ 0.2 GPa, and plate separations 0.5 nm ≤ d ≤ 1.6 nm.

TL;DR: This work uses molecular dynamics simulations of water dynamics around several designed protein models to establish the connection between the appearance of the anomalous dynamics and water-protein interactions, and quantifies the separate effect of protein topological and energetic disorder on the hydration water dynamics.

TL;DR: A new algorithm for the quantum dynamical simulation of a mixed classical-quantum system that rigorously includes nonadiabatic quantum transitions is applied to the problem of the solvation dynamics of an initially energetic excess electron in liquid water, revealing a major channel associated with the appearance of a relatively long-lived solvated excited state.

TL;DR: The theory reproduces every observed energetic, spectral, and structural trend with cluster size that is seen in experimental photoelectron and optical absorption spectra and each manifest a characteristic signature in the simulation data.