Abstract: In a Van der Waals complex two or more monomers are loosely bound by weak forces. The standard harmonic approxi- mation which is effective for nearly rigid polyatomic molecules cannot be used to understand the spectrum of a Van der Waals complex. New ideas and numerical methods are required. I shall outline the difficulty of computing (ro-)vibrational spectra of Van der Waals molecules and present numerical methods for doing so.
Abstract: The long-term storage of nuclear waste poses a series of scientific and technical challenges. One question to resolve is how we can best minimize and predict the release of radioactive contaminants into the environment after waste canisters have degraded. Environmental risk assessments for nuclear waste repositories will have to cover wide field scales and a timespan over at least 100,000 years.
While two-dimensional infrared (2DIR) spectroscopy has been useful for studying properties of peptides and proteins, many of those results were made on “clean”, homogenous samples. My lab’s long-term goal is to turn the sensitive and ultrafast observables of 2DIR into useful image contrast agents for complex biophysical systems, where they can answer questions related to solvation dynamics and molecular structure that few other imaging methods can address. To that end, I will present three projects from my lab that move us closer to this goal.