Deborah Crittenden

Senior LecturerDeborah Crittenden

West 846
Internal Phone: 95087

Qualifications & Awards

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

  • Crittenden DL. and Wonanke ADD. (2018) Beyond the Woodward-Hoffman rules: what controls reactivity in eliminative aromatic ring-forming reactions? Australian Journal of Chemistry : A-H. 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.
  • Gunby NR., Masters SL. and Crittenden DL. (2017) Embracing chemical and structural diversity with UCONGA: A universal conformer generation and analysis program. Journal of Molecular Graphics and Modelling 77: 286-294. http://dx.doi.org/10.1016/j.jmgm.2017.09.007.
  • Wallace AJ., Williamson BE. and Crittenden DL. (2017) Coupled cluster calculations provide a one-to-one mapping between calculated and observed transition energies in the electronic absorption spectrum of zinc phthalocyanine. International Journal of Quantum Chemistry 117(8) e25350: 8. http://dx.doi.org/10.1002/qua.25350.