The aims of this workshop are to (i) provide a working understanding of theoretical and computational methods for understanding molecules and their reactivity in the gas- and liquid- phases, and (ii) introduce existing software for obtaining observable quantities describing such systems. The workshop is divided into two 1.5 hour interactive lectures separated by a break in the morning, and hands-on computer laboratory work in the afternoon. The latter is intended to help participants apply the methods and programs beyond the course.