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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: purton ja. 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.
Simulating surface diffusion and surface growth in ceramics.
Lavrentiev MY, Harris DJ, Harding JH, Allan NL, Purton JA. Lavrentiev MY, et al. Among authors: purton ja. Dalton Trans. 2004 Oct 7;(19):3071-5. doi: 10.1039/b402741h. Epub 2004 Jul 23. Dalton Trans. 2004. PMID: 15452633
Guest-adaptable and water-stable peptide-based porous materials by imidazolate side chain control.
Katsoulidis AP, Park KS, Antypov D, Martí-Gastaldo C, Miller GJ, Warren JE, Robertson CM, Blanc F, Darling GR, Berry NG, Purton JA, Adams DJ, Rosseinsky MJ. Katsoulidis AP, et al. Among authors: purton ja. Angew Chem Int Ed Engl. 2014 Jan 3;53(1):193-8. doi: 10.1002/anie.201307074. Epub 2013 Dec 2. Angew Chem Int Ed Engl. 2014. PMID: 24302659 Free PMC article.
14 results