Deborah L. Crittenden

University of Canterbury — New Zealand

Physics and Astronomy · Physical Sciences

22h-index4.2kcitations89works0.92yr avg
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Research Topics

Advanced Chemical Physics Studies(32), Spectroscopy and Quantum Chemical Studies(21), Crystallization and Solubility Studies(15), X-ray Diffraction in Crystallography(15), Molecular Spectroscopy and Structure(11)

Publications89 total

FAIR-MOFs: Structure-centred synthesis inference from three-dimensional structures of metal-organic frameworks
2026Open Access
Predicting protic redox potentials with computational error bars
Computational and Theoretical Chemistry·2025Open Access
FAIR-MOFs:A Comprehensive Database for Accelerating the Discovery and Synthesis of Metal-Organic Frameworks
2025
Double-half-H2: A two-electron model system for benchmarking quantum chemical methods across multiple bond types and molecular conformations
The Journal of Chemical Physics·2025Open Access
CO<sub>2</sub> hydrogenation to methanol <i>via</i> ZnO-SBA-15-supported Cu<sub>6</sub> catalysts
Physical Chemistry Chemical Physics·2025
A new lysine biosynthetic enzyme from a bacterial endosymbiont shaped by genetic drift and genome reduction
Protein Science·2024Open Access
Redox Behaviour and Redox Potentials of Dyes in Aqueous Buffers and Protic Ionic Liquids
Chemistry - A European Journal·2024· 7 citedOpen Access
Correction: Simple, accurate, adjustable-parameter-free prediction of NMR shifts for molecules in solution
Physical Chemistry Chemical Physics·2024Open Access
Simple, near-universal relationships between bond lengths, strengths, and anharmonicities
AIP Advances·2023· 7 citedOpen Access
Genetic drift and genome reduction in the plant pathogen <i>Candidatus</i> Liberibacter solanacearum shapes a new enzyme in lysine biosynthesis
2023Open Access
Acid‐Base Chemistry Provides a Simple and Cost‐Effective Route to New Redox‐Active Ionic Liquids
Chemistry - An Asian Journal·2023· 4 citedOpen Access
Simple, accurate, adjustable-parameter-free prediction of NMR shifts for molecules in solution
Physical Chemistry Chemical Physics·2023· 5 cited
The structure of His-tagged <i>Geobacillus stearothermophilus</i> purine nucleoside phosphorylase reveals a `spanner in the works'
Acta Crystallographica Section F Structural Biology Communications·2022· 1 citedOpen Access
DeltaPCA: A statistically robust method for analysing surface-enhanced Raman spectra for quantitative analyte detection
Vibrational Spectroscopy·2022· 1 cited
Prediction of anharmonic, condensed-phase IR spectra using a composite approach: Discrete encapsulated chloride hydrates
Journal of Molecular Spectroscopy·2022
Structures and Spectra of Halide Hydrate Clusters in the Solid State: A Link between the Gas Phase and Solution State
ChemPlusChem·2022· 8 citedOpen Access
A new double-reference correction scheme for accurate and efficient computation of NMR chemical shieldings
Physical Chemistry Chemical Physics·2022· 3 cited
Hydrogen Delocalization in an Asymmetric Biomolecule: The Curious Case of Alpha-Fenchol
Molecules·2021· 2 citedOpen Access
Hydrogen Delocalization in an Asymmetric Biomolecule: The Curious Case of alpha-Fenchol
Preprints.org·2021· 1 citedOpen Access
CCDC 2003398: Experimental Crystal Structure Determination
The Cambridge Structural Database·2021Open Access
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Frequent Co-authors

Meredith J. T. Jordan(13), Peter M. W. Gill(6), Mary Chebib(6), Marat Sibaev(6), Owen J. Curnow(5), Keiran C. Thompson(4), Andrew Wallace(4), Yves Bernard(3), Lachlan O. Smith(3), D.P. O'Neill(2), Joseph J. Bevitt(2), Karena W. Chapman(2), Janet E. Del Bene(2), Élise Dumont(2), Bryce E. Williamson(2), Manuel Ferreras(2), Yihan Shao(1), Zhengting Gan(1), Evgeny Epifanovsky(1), Andrew T. B. Gilbert(1)