Deborah Crittenden

Senior LecturerDeborah Crittenden

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

  • 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) http://dx.doi.org/10.1002/qua.25350.
  • Lee L., Gunby NR., Crittenden DL. and Downard AJ. (2016) Multifunctional and Stable Monolayers on Carbon: A Simple and Reliable Method for Backfilling Sparse Layers Grafted from Protected Aryldiazonium Ions. Langmuir In press http://dx.doi.org/10.1021/acs.langmuir.5b04546.
  • Sibaev M. and Crittenden DL. (2016) An efficient and numerically stable procedure for generating sextic force fields in normal mode coordinates. Journal of Chemical Physics 144(21) http://dx.doi.org/10.1063/1.4953080.
  • Sibaev M. and Crittenden DL. (2016) Balancing accuracy and efficiency in selecting vibrational configuration interaction basis states using vibrational perturbation theory. Journal of Chemical Physics 145(6) http://dx.doi.org/10.1063/1.4960600.
  • Sibaev M. and Crittenden DL. (2016) PyVCI: A flexible open-source code for calculating accurate molecular infrared spectra. Computer Physics Communications (early access online) http://dx.doi.org/10.1016/j.cpc.2016.02.026.