Ian Craig

TL;DR: An approximate method for calculating Kubo-transformed real-time correlation functions involving position-dependent operators, based on path integral (Parrinello-Rahman) molecular dynamics, which gives the exact quantum mechanical correlation function at time zero, exactly satisfies the quantum mechanical detailed balance condition.

TL;DR: The ring-polymer molecular dynamics method can be adapted to calculate approximate Kubo-transformed flux-side correlation functions, and hence rate coefficients for condensed phase reactions, and it gives the exact quantum-mechanical rate constant for the transmission through a parabolic barrier.

TL;DR: The long-time limit of the new flux-side correlation function, and hence the fully converged RPMD reaction rate, is rigorously independent of the choice of the transition state dividing surface, which is especially significant because the optimum dividing surface can often be very difficult to determine for reactions in complex chemical systems.

TL;DR: In this article, the microstructure, physical characteristics, corrosion behavior, and reactivity of zerovalent iron nanoparticles synthesized on a support (primarily a nonporous, hydrophobic polymer resin) were studied.

TL;DR: Quantitative analyses presented in this paper provide quantitative evidence that in some cases docking into a crystallographically derived conformational ensemble does indeed yield better enrichment than docking into any of the individual members of the ensemble.