Peter J. Rossky

TL;DR: In this article, the details of the electronic and solvent relaxation dynamics following two-photon excitation of an aqueous halide ion are studied via nonadiabatic quantum molecular dynamics simulation.

TL;DR: In this paper, the structure of the binary dense CO2−water interface at 20 MPa and 318 and 338 K and 28 MPa/ 318 K was investigated by molecular dynamics computer simulations.

TL;DR: Electrochemistry and electrogenerated chemiluminescence (ECL) of selected substituted BODIPY (4,4-difluoro-4-bora-3a,4a-diaza-s-indacene) dyes have been studied, finding that completely substituted dyes show nernstian oxidation and reduction and those with unsubstituted positions show chemically reversible reduction but irreversible oxidation.

TL;DR: It is found that the solubility exhibits a minimum with respect to temperature at fixed pressure and thereby show that the Jagla fluid also displays water-like solvation thermodynamics, consistent with the possibility that the presence of two characteristic lengths in the Jaglo potential is a key feature of water- like solvationThermodynamics.

TL;DR: In this article, pathintegral molecular-dynamics simulations have been carried out for liquid water at room temperature using three different potential functions: ST2, SPC, and TIP4P.