The theoretical efforts at LMS encompass the following areas: Electronic Structure Calculations Molecular Dynamics Calculations Analytical theory Selected Publications Ultrafast Electron Diffraction: Dynamical Structures on Complex Energy Landscapes, D. Shorokhov, S. T. Park, A. H. Zewail, Chem. Phys. Chem. 2005, 6, 2228. Ultrafast Electron Diffraction: Oriented Molecular Structure in Space and Time, J. S. Baskin, A. H. Zewail, Chem. Phys. Chem. 2005, 6, 2261. Dynamics of Water Near a Protein Surface, S. M. Bhattacharyya, Z.-G. Wang, A. H. Zewail, J. Phys. Chem. B 2003, 107, 13218. Dynamics of Water Near a Protein Surface, S. M. Bhattacharyya, Z.-G. Wang, A. H. Zewail, J. Phys. Chem. B 2003, 107, 13218. On the Role of Coherence in the Transition from Kinetics to Dynamics: Theory and Application to Femtosecond Unimolecular Reactions, K. B. Møller, N. E. Henriksen, A. H. Zewail, J.Chem. Phys. 2000, 113, 10477. Femtochemistry of Norrish Type-I Reactions: III. Highly Excited Ketones – Theoretical, E. W. G. Diau, C. Kötting, T. I. Sølling, A. H. Zewail, Chem. Phys. Chem 2002, 3, 57.