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Dr Scott Habershon

Scott Habershon

Dr Scott Habershon

Associate professor

MNatSc(Birm), PhD(Birm)



Research Summary

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.

Selected Recent Publications
Automatic Proposal of Multistep Reaction Mechanisms using a Graph-Driven Search,
I. Ismail, H. B. V. A. Stuttaford-Fowler, C. Ochan Ashok, C. Robertson and S. Habershon, J. Phys. Chem. A, 123, 3407 (2019)

Harmonic-phase path-integral approximation of thermal quantum correlation functions,
C. Robertson and S. Habershon, J. Chem. Phys., 148, 102316 (2018)

Accelerated path-integral simulations using ring-polymer interpolation,
S. J. Buxton and S. Habershon,J. Chem. Phys., 147, 224107 (2017)

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)