Research Datasets (4)
Research Area
Solid-state structural properties of alloxazine determined from powder XRD data in conjunction with DFT-D calculations and solid-state NMR spectroscopy: unravelling the tautomeric identity and pathways for tautomeric interconversion - data - Smalley CJH, Logsdail AJ, Hughes CE, Iuga D, Young MT, Harris KDM (2021). Cardiff University. 10.17035/d.2021.0140049329.
Polymorphism of L-Tryptophan: data - Al Rahal O, Hughes CE, Williams PA, Logsdail AJ, Diskin-Posner Y, Harris KDM (2019). Cardiff University. 10.17035/d.2019.0085816490.
Determination of a Complex Crystal Structure in the Absence of Single Crystals: Analysis of Powder X-ray Diffraction Data, Guided by Solid-State NMR and Periodic DFT Calculations, Reveals A New 2'-Deoxyguanosine Structural Motif - Hughes CE, Reddy GNM, Masiero S, Brown SP, Williams PA, Harris KDM (2017). Cardiff University. 10.17035/d.2017.0031643370.
A structure determination protocol based on combined analysis of 3D-ED data, powder XRD data, solid-state NMR data and DFT-D calculations reveals the structure of a new polymorph of L-tyrosine: data - Smalley CJH, Hoskyns HE, Hughes CE, Johnstone DN, Wilhammar T, Young MT, Pickard CJ, Logsdail AJ, Midgeley PA, Harris KD M (2023). Cardiff University. 10.17035/d.2022.0164412918.