Dr. Craig Martens is supported by a Presidential Young Investigator Grant from the Theoretical and Computational Chemistry Program to study vibrational dynamics and energy transfer in many-body chemical systems. Martens will develop computer simulation techniques which are important for a more fundamental molecular dynamical interpretation of chemical reactions. Martens will apply molecular dynamics approaches to chemical systems ranging in complexity from isolated polyatomic molecules and clusters to complex condensed phases such as molecular liquids. He will study ultrafast vibrational energy transfer and relaxation in such systems which can be strongly nonstatistical, involving special degrees of freedom and favored pathways. Martens plans to employ a powerful new mathematical tool known as "phase space reconstruction" to extract collective modes of many-body systems from numerical experiments. This technique will allow him to detect, characterize, and visualize relevant many-body collective coordinates.
