Dr. Kegerreis is a chemical physicist who's work focuses on the the development of theory and computational techniques for the study of the quantum dynamics of chemical systems.  In particular, Dr. Kegerreis and his students calculate correlation functions with an emphasis on including as much quantum mechanical information as possible into the calculations while keeping the computational cost in check.  Correlation functions are important tools for chemists as they can be used to calculate important properties such as rate constants, even for systems where experiments become difficult or impossible. 



Recent Publications

  • “Improved Monte Carlo sampling in forward-backward semiclassical dynamics”, J. Kegerreis and N. Makri, J. Comput. Chem. 28: 818-824 (2007)
  • “Complex-time velocity autocorrelation functions for Lennard-Jones fluids with quantum pair-product propagators”, J. Kegerreis, A. Nakayama and N. Makri, J. Chem. Phys. 128,  184509 (2008)
  • “Direct Monte Carlo evaluation of real-time quantum correlation functions using single-step propagators”, J. Kegerreis and N. Makri, Chemical Physics Letters, 467, 430-434 (2009)