Collaborative Computational Project in NMR Crystallography - Collaborative Agreement

Ashbrook, Sharon E. (PI)

School of Chemistry

Project: Standard

Acronym	NMR Crystallography
Status	Finished
Effective start/end date	1/04/15 → 31/03/20

Funding

EPSRC: £6,635.13

Capturing local compositional fluctuations in NMR modelling of solid solutions
Grau-Crespo, R., Hamad, S., Balestra, S. R. G., Issa, R., Sparks, T. D., Fernandes, A., Griffiths, B. L., McKay, D. & Ashbrook, S. E., 16 Sept 2025, (E-pub ahead of print) In: Chemical Science. Advance Article, 13 p.
Research output: Contribution to journal › Article › peer-review

Open Access
File
Insight into the atomic-level structure of γ-alumina using a multinuclear NMR crystallographic approach
Legrady, M. B., Dawson, D. M., Webb, P. B. & Ashbrook, S. E., 12 Mar 2025, (E-pub ahead of print) In: Chemical Science. Advance Article, 16 p.
Research output: Contribution to journal › Article › peer-review

Open Access
File
A structural investigation of organic battery anode materials by NMR crystallography
Whewell, T., Seymour, V. R., Griffiths, K., Halcovitch, N. R., Desai, A. V., Morris, R. E., Armstrong, A. R. & Griffin, J. M., 26 Jan 2022, (E-pub ahead of print) In: Magnetic Resonance in Chemistry. Early View, 15 p.
Research output: Contribution to journal › Article › peer-review

Open Access
File

Ensemble-Based Modelling of the NMR Spectra of Solid Solutions: Cation Disorder in Y2(Sn,Ti)2O7 (dataset)
Moran, R. F. (Creator), McKay, D. (Creator), Tornstrom, P. (Creator), Aziz, A. (Creator), Fernandes, A. (Creator), Grau-Crespo, R. (Creator) & Ashbrook, S. E. M. (Creator), University of St Andrews, 20 Aug 2019
DOI: 10.17630/47d302a7-1119-47ad-9db3-effe4d3d3bee
Dataset

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Exploring Cation Disorder in Mixed-Metal Pyrochlore Ceramics using 17O NMR Spectroscopy and First-Principles Calculations (Dataset)
Fernandes, A. (Creator), Moran, R. F. (Creator), McKay, D. (Creator), Griffiths, B. (Creator), Herlihy, A. (Creator), Whittle, K. R. (Creator), Dawson, D. M. (Creator) & Ashbrook, S. E. (Creator), University of St Andrews, 15 Feb 2021
DOI: 10.17630/d2389085-e6cf-46f2-8753-c582cfe926ce
Dataset

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Data underpinning - Phase Composition and Disorder in La2(Sn,Ti)2O7 Ceramics: New Insights from NMR Crystallography
Fernandes, A. (Creator), McKay, D. (Creator), Sneddon, S. (Creator), Dawson, D. M. (Creator), Lawson, S. (Creator), Veazey, R. (Creator), Whittle, K. (Creator) & Ashbrook, S. E. M. (Creator), University of St Andrews, 25 Aug 2016
DOI: 10.17630/e30fff33-ddb4-4b87-8d86-245bd3529ad8
Dataset

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