2D IR spectroscopy of high-pressure phases of ice.

We present experimental and simulated 2D IR spectra of some high-pressure forms of isotope-pure DO ice and compare the results to those of ice Ih published previously [F. Perakis and P. Hamm, Phys.

Solvation of fluoro-acetonitrile in water by 2D-IR spectroscopy: A combined experimental-computational study.

The solvent dynamics around fluorinated acetonitrile is characterized by 2-dimensional infrared spectroscopy and atomistic simulations. The lineshape of the linear infrared spectrum is better captured by semiempirical (density functional tight binding) mixed quantum mechanical/molecular mechanics simulations, whereas force field simulations with multipolar interactions yield lineshapes that are significantly too narrow. For the solvent dynamics, a relatively slow time scale of 2 ps is found from the experiments and supported by the mixed quantum mechanical/molecular mechanics simulations.