UC Research Profile - University of Canterbury

Associate Professor Deborah Lee Crittenden

Contact

Department: School of Physical & Chemical Sciences

Email: deborah.crittenden@canterbury.ac.nz

Direct Dial: +64 3 3695087

Office: Julius von Haast 520

Language: English

About

Research / Creative works

Networks

Researcher Summary

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.

Subject Area: Disciplines

Chemistry: Computational Chemistry ; Nanotechnology ; Theoretical Chemistry
Engineering and Technology: Energy and Fuels ; Materials

Prizes and Awards

Visiting research fellow at the University of Sydney ( 2012 - 2013)

Research/Scholarly/Creative Works

(Displaying research/scholarly/creative work for last six years)

Hoyt EM., Smith LO. and Crittenden DL. (2023) Simple, accurate, adjustable-parameter-free prediction of NMR shifts for molecules in solution. Physical Chemistry Chemical Physics 25(14): 9952-9957. http://dx.doi.org/10.1039/d3cp00721a. (Journal Articles)

Smith LO. and Crittenden DL. (2023) Acid-Base Chemistry Provides a Simple and Cost-Effective Route to New Redox-Active Ionic Liquids. Chemistry - An Asian Journal 18(5) http://dx.doi.org/10.1002/asia.202201296. (Journal Articles)

Crittenden DL. (2022) A new double-reference correction scheme for accurate and efficient computation of NMR chemical shieldings. Physical Chemistry Chemical Physics 99 http://dx.doi.org/10.1039/d2cp03992c. (Journal Articles)

Curnow OJ. and Crittenden DL. (2022) Structures and Spectra of Halide Hydrate Clusters in the Solid State: A Link between the Gas Phase and Solution State. ChemPlusChem 87(2) http://dx.doi.org/10.1002/cplu.202100535. (Journal Articles)

Given FM., Moran F., Johns AS., Titterington JA., Allison TM., Crittenden DL., Johnston JM. and Tsai FT. (2022) The structure of His-tagged Geobacillus stearothermophilus purine nucleoside phosphorylase reveals a 'spanner in the works'. Acta Crystallographica Section F: Structural Biology Communications 78: 416-422. http://dx.doi.org/10.1107/S2053230X22011025. (Journal Articles)

Given FM., Stanborough T., Waterland MR. and Crittenden DL. (2022) DeltaPCA: A statistically robust method for analysing surface-enhanced Raman spectra for quantitative analyte detection. Vibrational Spectroscopy 121 http://dx.doi.org/10.1016/j.vibspec.2022.103389. (Journal Articles)

Medel R., Springborn JR., Crittenden DL. and Suhm MA. (2022) Hydrogen delocalization in an asymmetric biomolecule: The curious case of alpha-fenchol. Molecules 27(1) http://dx.doi.org/10.3390/molecules27010101. (Journal Articles)

Wonanke ADD. and Crittenden DL. (2022) Prediction of anharmonic, condensed-phase IR spectra using a composite approach: Discrete encapsulated chloride hydrates. Journal of Molecular Spectroscopy 387 http://dx.doi.org/10.1016/j.jms.2022.111660. (Journal Articles)

Curnow OJ. and Crittenden DL. (2021) Are "bright-state" models appropriate for analyzing fermi-coupled bands in molecular vibrational spectra? Journal of Physical Chemistry A 125(6): 1355-1358. http://dx.doi.org/10.1021/acs.jpca.0c10404. (Journal Articles)

Senthooran R., Curnow OJ. and Crittenden DL. (2021) Discrete Oligomers and Polymers of Chloride Monohydrate Can Form in Encapsulated Environments: Structures and Infrared Spectra of [Cl4(H2O)4]⁴⁻ and {[Cl(H2O)]⁻}∞. ChemPlusChem 86(9): 1297-1306. http://dx.doi.org/10.1002/cplu.202100342. (Journal Articles)

Stanborough T., Given FM., Koch B., Sheen CR., Stowers-Hull AB., Waterland MR. and Crittenden DL. (2021) Optical Detection of CoV-SARS-2 Viral Proteins to Sub-Picomolar Concentrations. ACS Omega 6(9): 6404-6413. http://dx.doi.org/10.1021/acsomega.1c00008. (Journal Articles)

Welsh ID. and Crittenden DL. (2021) New atoms-in-molecules dispersion models for use in ab initio derived force fields. Journal of Chemical Physics 154(9) http://dx.doi.org/10.1063/5.0037157. (Journal Articles)

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. (Journal Articles)

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. (Journal Articles)

McNeill AR., Bodman SE., Burney AM., Hughes CD. and Crittenden DL. (2020) Experimental validation of a computational screening approach to predict redox potentials for a diverse variety of redox-active organic molecules. Journal of Physical Chemistry C 124(44): 24105-24114. http://dx.doi.org/10.1021/acs.jpcc.0c07591. (Journal Articles)

Nejad A. and Crittenden DL. (2020) On the separability of large-amplitude motions in anharmonic frequency calculations. Physical Chemistry Chemical Physics 22(36): 20588-20601. http://dx.doi.org/10.1039/d0cp03515g. (Journal Articles)

Senthooran R., Curnow OJ., Brenner T., Weiss R., Ferreras M. and Crittenden DL. (2020) A Series of Discrete Dichloride Dihydrates: Characterisation and Symmetry Effects. ChemPlusChem 85(10): 2272-2280. http://dx.doi.org/10.1002/cplu.202000563. (Journal Articles)

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. (Journal Articles)

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. (Journal Articles)

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. (Journal Articles)

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. (Journal Articles)

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. (Journal Articles)

Crittenden DL. and Sibaev M. (2017) A transformative approach to constructing anharmonic force fields. Telluride, Colorado, USA: Telluride Workshop, 17-22 Jul 2017. (Conference Contributions - Other)

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. (Journal Articles)

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. (Journal Articles)

Review and Refereeing

Journal of Chemical Physics; Chemical Physics Letters; Physical Chemistry Chemical Physics ( 2009 - 2023)