Deborah Crittenden

Senior LecturerDeborah Crittenden

West 846
Internal Phone: 95087

Qualifications

Research Interests

My research interests lie in:
- the development and application of new theoretical methods and algorithms for modelling quantum properties of molecules and materials, such as molecular structure, dynamics, photochemistry, redox potentials, and reactivity.
- the application of quantum chemical methods to design new molecules and materials for renewable energy capture and storage.

Recent Publications

  • Moreno Carrascosa A., Yong H., Crittenden DL., Weber PM. and Kirrander A. (2019) Ab Initio Calculation of Total X-ray Scattering from Molecules. Journal of Chemical Theory and Computation 15(5): 2836-2846. http://dx.doi.org/10.1021/acs.jctc.9b00056.
  • Wonanke ADD., Ferguson JL., Fitchett CM. and Crittenden DL. (2019) Predicting the Outcome of Photocyclisation Reactions: A Joint Experimental and Computational Investigation. Chemistry - An Asian Journal 14(8): 1293-1303. http://dx.doi.org/10.1002/asia.201801761.
  • Crittenden DL. and Wonanke ADD. (2018) Beyond the Woodward-Hoffman rules: what controls reactivity in eliminative aromatic ring-forming reactions? Australian Journal of Chemistry 71(4): 249-256. http://dx.doi.org/10.1071/CH17564.
  • Krasnoshchekov SV., Schutski RS., Craig NC., Sibaev M. and Crittenden DL. (2018) Comparing the accuracy of perturbative and variational calculations for predicting fundamental vibrational frequencies of dihalomethanes. Journal of Chemical Physics 148(8) http://dx.doi.org/10.1063/1.5020295.
  • Crittenden DL. and Sibaev M. (2017) A transformative approach to constructing anharmonic force fields. Telluride, Colorado, USA: Telluride Workshop, 17-22 Jul 2017.