Condensed phase electron transfer problems are often simplified by making the Condon approximation: the approximation that the coupling connecting two charge-transfer diabatic states is a constant. Unfortunately, the Condon approximation does not predict the existence of conical intersections, which are ubiquitous in both gas-phase and condensed-phase photochemical dynamics. In this paper, we d...

In this article we present a new formulation and an associated algorithm for the simultaneous numerical simulation of multiple condensed phase explosives in direct contact with each other, which may also be confined by (or interacting one or more) compliant inert materials. Examples include composite rate-stick problems interaction shock waves chemically-active particles condensed-phase explosi...

Activation energy for the decomposition of explosives is a crucial parameter of performance. The dramatic suppression of activation energy in condensed phase decomposition of nitroaromatic explosives has been an unresolved issue for over a decade. We rationalize the reduction in activation energy as a result of a mechanistic change from unimolecular decomposition in the gas phase to a series of...

The interaction between deuterated dipalmitoylphosphatidylcholine (DPPC-d62) and palmitic acid (PA) in mixed Langmuir monolayers is studied using vibrational sum frequency generation (VSFG) spectroscopy. Palmitic acid is an additive in exogenous lung surfactant preparations such as Survanta and Surfaxin. The effect of PA on the chain conformation and orientation of DPPC in the liquid-expanded a...

Pressure-area isotherms, Brewster angle microscopy, and grazing incidence X-ray diffraction measurements reveal that human lung surfactant protein SP-B1-78 and the dimer of the amino terminus dSP-B1-25 modify the phase behavior of lipid mixtures consisting of dipalmitoylphosphatidylcholine/palmitoyl-oleylphosphatidylglycerol/palmitic acid (DPPC/POPG/PA). The addition of SP-B increases the fract...