Current research focuses on the development of novel techniques to describe dynamical, time-dependent processes using ab initio molecular simulations of nonadiabatic processes. This generally involves on-the-fly trajectory simulations of excited electronic state dynamics involving conical intersections in molecules of chemical interest. In short: excited state computational chemistry. This work is characterized by close collaboration with experimental groups and an emphasis on the determination of observable quantities using the results of dynamical trajectory computations. At present, this effort has focused on the simulation of time-dependent spectroscopic experiments, and time-dependent photoelectron spectra in particular.

Current research focuses on the development of novel techniques to describe dynamical, time-dependent processes using ab initio molecular simulations of nonadiabatic processes. This generally involves on-the-fly trajectory simulations of excited electronic state dynamics involving conical intersections in molecules of chemical interest. In short: excited state computational chemistry. This work is characterized by close collaboration with experimental groups and an emphasis on the determination of observable quantities using the results of dynamical trajectory computations. At present, this effort has focused on the simulation of time-dependent spectroscopic experiments, and time-dependent photoelectron spectra in particular.

O. Schalk, M. S. Schuurman, G. Wu, P. Lang, M. Mucke, R. Feifel, A. Stolow. Internal Conversion versus Intersystem Crossing: What Drives the Gas Phase Dynamics of Cyclic ?,?-Enones. J. Phys. Chem. A, 118, 2279, 2014 K. Wang, V. McKoy, P. Hockett, and M. S. Schuurman. Time-Resolved Photoelectron Spectra of Dynamics at Conical Intersections in CS2. Phys. Rev. Lett., 112, 113007, 2014 O. Schalk, A. Boguslavskiy, M. S. Schuurman, R. Brogaard, A.-N. Unterreiner, A. Wrona-Piotrowicz, N. Werstiuk, A. Stolow. Substituent Effects on Dynamics at Conical Intersections: Cycloheptatrienes. J. Phys. Chem. A, 117,10239, 2013 T. Mori, W. J. Glover, M. S. Schuurman, T. J. Martinez. Role of Rydberg States in the Photochemical Dynamics of Ethylene. J. Phys. Chem. A, 116, 2808, 2012