Group Members :: Current Members

Student

Ms. Katherine Hall
Ph.D. Candidate


Address:
Department of Chemistry
Imperial College London
South Kensington
London
SW7 2AZ
UK
E-mail:
katherine.hall04@imperial.ac.uk

Homepage:

Current Research:

    PhD Thesis: "QM/MM Hybrid methods for studying molecular electronic states".

  • Probing the retinal-binding pocket of the rhodopsin photoreceptor using the ONIOM hybrid method.

  • Development of the MMVB hybrid method for cationic systems

  • Photostability of organic radical cations: CASSCF and MMVB studies.

  • Group Webmaster

Publications:

Hall, K. F.; Vreven, T; Frisch, M. J.; Bearpark, M. J., "Three-layer ONIOM studies of the dark state of rhodopsin: the protonation state of Glu181", Journal of Molecular Biology, Submitted, 2008.

Hall, K. F.; Tokmachev, A. M.; Bearpark, M. J.; Boggio-Pasqua, M.; Robb M. A., "Molecular mechanics-valence bond method for planar conjugated hydrocarbon cations", Journal of Chemical Physics, 2007, 127, 134111.

Hall, K. F.; Boggio-Pasqua, M; Bearpark, M. J.; Robb, M. A., "Photostability via Sloped Conical Intersections: A Computational Study of the Excited States of the Naphthalene Radical Cation." Journal of Physical Chemistry A, 2006, 110, 13591-13599.



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