I am interested in developing and applying new computer simulation methods to calculate the dynamic and thermodynamic properties of condensed-phase systems. A particular interest is in understanding the role of quantum-mechanical effects such as zero-point energy conservation, tunnelling and coherence in the dynamics of chemical systems which are important in biology and energy conversion. Further recent work has focussed on developing new computational approaches to model complex reactions such as catalytic cycles.

Automated prediction of catalytic mechanism and rate law using graph-based reaction-path sampling, S. Habershon, J. Chem. Theory Comput., 12, 1786 (2016) Ultrafast Photoprotecting Sunscreens in Natural Plants, L. A Baker, M. D Horbury, S. E. Greenough, F. Allais, P. S. Walsh, S. Habershon, and V. G. Stavros, J. Phys. Chem. Lett., 7, 56 (2016). Robustness, efficiency and optimality in the Fenna-Matthews-Olson photosynthetic pigment-protein complex, L. A. Baker and S. Habershon, J. Chem. Phys., 143, 105101 (2015) Sampling reactive pathways with random walks in chemical space: Applications to molecular dissociation and catalysis, S. Habershon, J. Chem. Phys., 143, 094106 (2015) Basis set generation for quantum dynamics simulations using simple trajectory-based methods, M. Saller and S. Habershon, J. Chem. Theory Comput., 11, 8 (2015) A compact and accurate semi-global potential energy surface for malonaldehyde from constrained least squares regression, W. Mizukami, S. Habershon and D. P. Tew, J. Chem. Phys., 141, 144310 (2014) Zero-point energy effects in anion solvation shells, S. Habershon, Phys. Chem. Chem. Phys., 16, 9154 (2014) Path integral density matrix dynamics: a method for calculating time-dependent properties in thermal adiabatic and non-adiabatic systems, S. Habershon, J. Chem. Phys., 139, 104107 (2013) Ring polymer molecular dynamics: Quantum effects in chemical dynamics from classical trajectories in an extended phase space, S. Habershon, D. E. Manolopoulos, T. E. Markland and T. F. Miller III, Annu. Rev. Phys. Chem., 64, 387 (2013)