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

  • 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.. J Chem Phys 148(8): 084102. 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.