Deborah Crittenden

Senior LecturerDeborah Crittenden

Director of the Biochemistry Programme
Beatrice Tinsley 326
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

  • Abdelbassit MS., Curnow OJ., Ferreras M. and Crittenden DL. (2020) A Discrete Dichloride Tetrahydrate Trapped by a Cyclopropenium Cation: Structure and Spectroscopic Properties. ChemPlusChem 85(5): 927-932. http://dx.doi.org/10.1002/cplu.202000146.
  • Ferreras Moreno M., Stinson CJ., Shepherd RG., Welsh ID., Altaner C. and Crittenden DL. (2020) Temperature-Dependent Blue Shifting of O-H Stretching Frequencies in Crystalline Cellulose Explained. Journal of Physical Chemistry B 124(24): 4924-4930. http://dx.doi.org/10.1021/acs.jpcb.0c02793.
  • Allpress C., Crittenden D., Ma J., McEwan M., Robinson S., Wilson P. and Wu M. (2019) Real-time differentiation of ethylbenzene and the xylenes using selected ion flow tube mass spectrometry. Rapid Communications in Mass Spectrometry 33(23): 1844-1849. http://dx.doi.org/10.1002/rcm.8550.
  • 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.