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Polymorphism of l-Tryptophan.
Al Rahal O, Hughes CE, Williams PA, Logsdail AJ, Diskin-Posner Y, Harris KDM. Al Rahal O, et al. Among authors: logsdail aj. Angew Chem Int Ed Engl. 2019 Dec 19;58(52):18788-18792. doi: 10.1002/anie.201908247. Epub 2019 Nov 8. Angew Chem Int Ed Engl. 2019. PMID: 31621998
Solid-State Structural Properties of Alloxazine Determined from Powder XRD Data in Conjunction with DFT-D Calculations and Solid-State NMR Spectroscopy: Unraveling the Tautomeric Identity and Pathways for Tautomeric Interconversion.
Smalley CJH, Logsdail AJ, Hughes CE, Iuga D, Young MT, Harris KDM. Smalley CJH, et al. Among authors: logsdail aj. Cryst Growth Des. 2022 Jan 5;22(1):524-534. doi: 10.1021/acs.cgd.1c01114. Epub 2021 Nov 22. Cryst Growth Des. 2022. PMID: 35024003 Free PMC article.
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.
Smalley CJH, Hoskyns HE, Hughes CE, Johnstone DN, Willhammar T, Young MT, Pickard CJ, Logsdail AJ, Midgley PA, Harris KDM. Smalley CJH, et al. Among authors: logsdail aj. Chem Sci. 2022 Mar 30;13(18):5277-5288. doi: 10.1039/d1sc06467c. eCollection 2022 May 11. Chem Sci. 2022. PMID: 35655549 Free PMC article.
Methanol loading dependent methoxylation in zeolite H-ZSM-5.
Matam SK, Nastase SAF, Logsdail AJ, Richard A Catlow C. Matam SK, et al. Among authors: logsdail aj. Chem Sci. 2020 Jun 17;11(26):6805-6814. doi: 10.1039/d0sc01924k. eCollection 2020 Jul 14. Chem Sci. 2020. PMID: 32874523 Free PMC article.
Multiscale QM/MM modelling of catalytic systems with ChemShell.
Lu Y, Sen K, Yong C, Gunn DSD, Purton JA, Guan J, Desmoutier A, Abdul Nasir J, Zhang X, Zhu L, Hou Q, Jackson-Masters J, Watts S, Hanson R, Thomas HN, Jayawardena O, Logsdail AJ, Woodley SM, Senn HM, Sherwood P, Catlow CRA, Sokol AA, Keal TW. Lu Y, et al. Among authors: logsdail aj. Phys Chem Chem Phys. 2023 Aug 23;25(33):21816-21835. doi: 10.1039/d3cp00648d. Phys Chem Chem Phys. 2023. PMID: 37097706 Free article. Review.
43 results